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 4cpa_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.650 177.584 0.109 0.000 1.274 1 A CA 0.000 52.134 52.037 0.161 0.000 0.836 1 A CB 0.000 19.057 19.000 0.094 0.000 0.831 2 R N 0.149 120.698 120.500 0.081 0.000 2.437 2 R HA 0.499 4.605 4.340 -0.390 0.000 0.257 2 R C 0.122 176.443 176.300 0.036 0.000 0.927 2 R CA 1.058 57.185 56.100 0.044 0.000 1.078 2 R CB 1.276 31.593 30.300 0.029 0.000 1.161 2 R HN 0.519 nan 8.270 nan 0.000 0.529 3 S N -1.700 114.043 115.700 0.072 0.000 2.543 3 S HA 0.086 4.322 4.470 -0.390 0.000 0.274 3 S C 0.733 175.409 174.600 0.127 0.000 1.149 3 S CA -0.247 57.988 58.200 0.058 0.000 0.866 3 S CB 1.114 64.346 63.200 0.052 0.000 1.111 3 S HN 0.186 nan 8.310 nan 0.000 0.457 4 T N 1.521 116.128 114.554 0.088 0.000 2.995 4 T HA -0.021 4.095 4.350 -0.390 0.000 0.269 4 T C 1.055 175.951 174.700 0.328 0.000 1.091 4 T CA 1.589 63.803 62.100 0.189 0.000 1.128 4 T CB -0.895 67.991 68.868 0.029 0.000 0.891 4 T HN 0.701 nan 8.240 nan 0.000 0.492 5 N N 0.445 119.268 118.700 0.206 0.000 2.459 5 N HA 0.027 4.533 4.740 -0.390 0.000 0.181 5 N C 1.446 177.096 175.510 0.234 0.000 1.046 5 N CA 0.999 54.167 53.050 0.198 0.000 0.904 5 N CB -0.048 38.505 38.487 0.111 0.000 0.964 5 N HN 0.288 nan 8.380 nan 0.000 0.444 6 T N -0.385 114.305 114.554 0.228 0.000 3.044 6 T HA 0.135 4.251 4.350 -0.390 0.000 0.260 6 T C -0.332 174.503 174.700 0.224 0.000 1.019 6 T CA -0.441 61.772 62.100 0.189 0.000 0.921 6 T CB -0.086 68.855 68.868 0.122 0.000 1.053 6 T HN 0.140 nan 8.240 nan 0.000 0.533 7 F N 3.594 123.593 119.950 0.083 0.000 2.456 7 F HA 0.503 4.798 4.527 -0.387 0.000 0.358 7 F C 0.080 175.732 175.800 -0.247 0.000 1.095 7 F CA -1.884 56.064 58.000 -0.087 0.000 1.216 7 F CB 0.332 39.280 39.000 -0.087 0.000 1.125 7 F HN -0.146 nan 8.300 nan 0.000 0.549 8 N N 5.389 123.782 118.700 -0.511 0.000 2.402 8 N HA 0.042 4.548 4.740 -0.390 0.000 0.252 8 N C -0.093 175.214 175.510 -0.338 0.000 1.118 8 N CA 0.008 52.904 53.050 -0.256 0.000 0.945 8 N CB -0.084 38.274 38.487 -0.215 0.000 1.147 8 N HN 0.620 nan 8.380 nan 0.000 0.495 9 Y N 1.751 122.152 120.300 0.168 0.000 2.583 9 Y HA 0.142 4.460 4.550 -0.387 0.000 0.293 9 Y C 1.517 177.465 175.900 0.079 0.000 1.157 9 Y CA 0.500 58.743 58.100 0.239 0.000 1.315 9 Y CB 0.315 38.950 38.460 0.291 0.000 1.021 9 Y HN 0.654 nan 8.280 nan 0.000 0.536 10 A N -0.367 122.501 122.820 0.080 0.000 2.793 10 A HA 0.423 4.509 4.320 -0.390 0.000 0.301 10 A C 0.338 177.827 177.584 -0.157 0.000 1.172 10 A CA 0.056 52.069 52.037 -0.040 0.000 0.973 10 A CB -0.108 18.895 19.000 0.005 0.000 1.164 10 A HN 0.111 nan 8.150 nan 0.000 0.542 11 T N -1.505 112.896 114.554 -0.254 0.000 2.883 11 T HA 0.585 4.701 4.350 -0.390 0.000 0.301 11 T C -1.731 172.713 174.700 -0.428 0.000 1.158 11 T CA -0.332 61.564 62.100 -0.339 0.000 1.007 11 T CB 0.793 69.381 68.868 -0.466 0.000 1.186 11 T HN 0.155 nan 8.240 nan 0.000 0.499 12 Y N 3.219 123.425 120.300 -0.157 0.000 2.326 12 Y HA 0.473 4.843 4.550 -0.300 0.000 0.337 12 Y C 1.322 177.092 175.900 -0.217 0.000 1.023 12 Y CA -0.474 57.595 58.100 -0.052 0.000 1.143 12 Y CB 0.772 39.349 38.460 0.196 0.000 1.183 12 Y HN 0.570 nan 8.280 nan 0.000 0.485 13 H N 0.113 119.230 119.070 0.077 0.000 2.748 13 H HA 0.439 4.767 4.556 -0.381 0.000 0.315 13 H C -0.033 175.309 175.328 0.022 0.000 1.429 13 H CA -0.338 55.718 56.048 0.012 0.000 1.444 13 H CB 1.888 31.641 29.762 -0.014 0.000 1.827 13 H HN 0.605 nan 8.280 nan 0.000 0.754 14 T N -1.736 112.854 114.554 0.060 0.000 2.938 14 T HA 0.237 4.353 4.350 -0.390 0.000 0.285 14 T C 1.590 176.298 174.700 0.013 0.000 1.028 14 T CA -0.861 61.091 62.100 -0.248 0.000 1.005 14 T CB 0.902 69.494 68.868 -0.459 0.000 1.157 14 T HN 0.437 nan 8.240 nan 0.000 0.550 15 L N 0.540 121.750 121.223 -0.021 0.000 1.991 15 L HA -0.201 3.905 4.340 -0.390 0.000 0.221 15 L C 2.388 179.182 176.870 -0.127 0.000 1.079 15 L CA 2.444 57.240 54.840 -0.073 0.000 0.778 15 L CB -0.613 41.330 42.059 -0.194 0.000 0.893 15 L HN 0.809 nan 8.230 nan 0.000 0.437 16 D N -0.730 119.620 120.400 -0.084 0.000 2.182 16 D HA -0.225 4.181 4.640 -0.390 0.000 0.201 16 D C 1.890 178.240 176.300 0.083 0.000 0.986 16 D CA 1.376 55.384 54.000 0.013 0.000 0.847 16 D CB -0.087 40.712 40.800 -0.001 0.000 0.942 16 D HN 0.554 nan 8.370 nan 0.000 0.467 17 E N 0.080 120.329 120.200 0.082 0.000 2.208 17 E HA -0.018 4.098 4.350 -0.390 0.000 0.193 17 E C 2.192 178.909 176.600 0.195 0.000 0.988 17 E CA 0.269 56.756 56.400 0.144 0.000 0.828 17 E CB 0.230 30.033 29.700 0.171 0.000 0.763 17 E HN 0.307 nan 8.360 nan 0.000 0.478 18 I N -0.323 120.352 120.570 0.175 0.000 2.585 18 I HA -0.151 3.785 4.170 -0.390 0.000 0.254 18 I C 1.558 177.877 176.117 0.337 0.000 1.129 18 I CA 0.378 61.793 61.300 0.193 0.000 1.455 18 I CB 0.086 38.157 38.000 0.119 0.000 1.111 18 I HN 0.092 nan 8.210 nan 0.000 0.433 19 Y N 1.184 121.556 120.300 0.121 0.000 2.421 19 Y HA -0.203 4.119 4.550 -0.381 0.000 0.292 19 Y C 2.209 178.137 175.900 0.047 0.000 1.136 19 Y CA 0.693 58.868 58.100 0.126 0.000 1.255 19 Y CB -0.650 37.929 38.460 0.198 0.000 0.991 19 Y HN 0.225 nan 8.280 nan 0.000 0.552 20 D N -1.134 119.399 120.400 0.221 0.000 2.144 20 D HA -0.140 4.266 4.640 -0.390 0.000 0.207 20 D C 2.116 178.458 176.300 0.069 0.000 0.970 20 D CA 0.720 54.793 54.000 0.121 0.000 0.853 20 D CB -0.723 40.158 40.800 0.134 0.000 1.007 20 D HN 0.295 nan 8.370 nan 0.000 0.469 21 F N 1.349 121.252 119.950 -0.079 0.000 2.126 21 F HA -0.177 4.121 4.527 -0.382 0.000 0.299 21 F C 2.271 177.952 175.800 -0.200 0.000 1.096 21 F CA 1.312 59.156 58.000 -0.260 0.000 1.255 21 F CB -0.216 38.400 39.000 -0.641 0.000 0.997 21 F HN -0.171 nan 8.300 nan 0.000 0.479 22 M N 0.242 119.832 119.600 -0.017 0.000 2.108 22 M HA -0.242 4.005 4.480 -0.390 0.000 0.261 22 M C 1.730 177.869 176.300 -0.268 0.000 1.066 22 M CA 1.871 57.088 55.300 -0.139 0.000 1.107 22 M CB -0.626 31.937 32.600 -0.062 0.000 1.356 22 M HN 0.108 nan 8.290 nan 0.000 0.406 23 D N 0.422 120.692 120.400 -0.217 0.000 2.144 23 D HA -0.087 4.320 4.640 -0.390 0.000 0.199 23 D C 2.086 178.257 176.300 -0.215 0.000 0.984 23 D CA 1.104 54.982 54.000 -0.204 0.000 0.834 23 D CB -0.204 40.513 40.800 -0.138 0.000 0.955 23 D HN 0.336 nan 8.370 nan 0.000 0.465 24 L N 0.074 121.142 121.223 -0.258 0.000 1.976 24 L HA -0.172 3.934 4.340 -0.390 0.000 0.209 24 L C 2.518 179.207 176.870 -0.301 0.000 1.071 24 L CA 0.605 55.290 54.840 -0.259 0.000 0.746 24 L CB -0.541 41.358 42.059 -0.267 0.000 0.890 24 L HN 0.087 nan 8.230 nan 0.000 0.432 25 L N -0.018 120.921 121.223 -0.473 0.000 1.997 25 L HA -0.246 3.860 4.340 -0.390 0.000 0.216 25 L C 2.471 179.278 176.870 -0.105 0.000 1.074 25 L CA 2.026 56.680 54.840 -0.311 0.000 0.763 25 L CB -0.427 41.341 42.059 -0.486 0.000 0.890 25 L HN 0.094 nan 8.230 nan 0.000 0.434 26 V N -1.786 118.024 119.914 -0.173 0.000 2.307 26 V HA -0.191 3.695 4.120 -0.390 0.000 0.245 26 V C 2.653 178.668 176.094 -0.132 0.000 1.045 26 V CA 1.466 63.683 62.300 -0.138 0.000 1.024 26 V CB -2.023 29.696 31.823 -0.174 0.000 0.651 26 V HN 0.503 nan 8.190 nan 0.000 0.449 27 A N -0.143 122.584 122.820 -0.155 0.000 1.940 27 A HA -0.269 3.818 4.320 -0.390 0.000 0.219 27 A C 2.259 179.725 177.584 -0.195 0.000 1.176 27 A CA 2.084 54.032 52.037 -0.149 0.000 0.631 27 A CB -0.567 18.353 19.000 -0.134 0.000 0.814 27 A HN 0.674 nan 8.150 nan 0.000 0.446 28 Q N -1.285 118.358 119.800 -0.260 0.000 2.172 28 Q HA -0.062 4.044 4.340 -0.390 0.000 0.200 28 Q C -0.102 175.391 176.000 -0.843 0.000 0.964 28 Q CA 1.054 56.543 55.803 -0.524 0.000 0.855 28 Q CB 0.060 28.527 28.738 -0.451 0.000 0.918 28 Q HN 0.854 nan 8.270 nan 0.000 0.444 29 H N -1.705 117.316 119.070 -0.081 0.000 2.695 29 H HA 0.177 4.499 4.556 -0.390 0.000 0.222 29 H C -2.194 173.084 175.328 -0.083 0.000 1.412 29 H CA -1.539 54.472 56.048 -0.061 0.000 1.347 29 H CB 0.931 30.673 29.762 -0.032 0.000 1.858 29 H HN 0.125 nan 8.280 nan 0.000 0.519 30 P HA -0.069 nan 4.420 nan 0.000 0.226 30 P C 1.332 178.603 177.300 -0.048 0.000 1.153 30 P CA 0.972 64.037 63.100 -0.059 0.000 0.777 30 P CB 0.619 32.276 31.700 -0.071 0.000 0.794 31 E N -1.574 118.610 120.200 -0.027 0.000 2.318 31 E HA 0.016 4.132 4.350 -0.390 0.000 0.193 31 E C 1.482 178.052 176.600 -0.051 0.000 0.998 31 E CA 0.491 56.872 56.400 -0.032 0.000 0.859 31 E CB -0.391 29.299 29.700 -0.015 0.000 0.812 31 E HN 0.044 nan 8.360 nan 0.000 0.492 32 L N -0.757 120.451 121.223 -0.024 0.000 2.433 32 L HA 0.255 4.361 4.340 -0.390 0.000 0.200 32 L C 0.547 177.363 176.870 -0.090 0.000 1.059 32 L CA 0.536 55.340 54.840 -0.060 0.000 0.835 32 L CB 0.119 42.169 42.059 -0.014 0.000 1.076 32 L HN 0.006 nan 8.230 nan 0.000 0.481 33 V N -1.417 118.432 119.914 -0.109 0.000 2.667 33 V HA 0.743 4.629 4.120 -0.390 0.000 0.308 33 V C -0.387 175.571 176.094 -0.227 0.000 1.048 33 V CA -0.300 61.826 62.300 -0.290 0.000 0.928 33 V CB 2.052 33.659 31.823 -0.360 0.000 1.004 33 V HN 0.208 nan 8.190 nan 0.000 0.444 34 S N 4.374 119.905 115.700 -0.282 0.000 2.542 34 S HA 0.597 4.833 4.470 -0.390 0.000 0.293 34 S C -0.955 173.506 174.600 -0.231 0.000 1.089 34 S CA -0.751 57.325 58.200 -0.207 0.000 0.961 34 S CB 1.614 64.731 63.200 -0.138 0.000 1.062 34 S HN 0.876 nan 8.310 nan 0.000 0.483 35 K N 3.181 123.470 120.400 -0.184 0.000 2.394 35 K HA 0.438 4.524 4.320 -0.390 0.000 0.260 35 K C -1.495 175.047 176.600 -0.096 0.000 0.967 35 K CA -0.402 55.767 56.287 -0.196 0.000 0.855 35 K CB 0.503 32.815 32.500 -0.313 0.000 1.101 35 K HN 0.628 nan 8.250 nan 0.000 0.433 36 L N 3.627 124.851 121.223 0.001 0.000 2.282 36 L HA 0.360 4.466 4.340 -0.390 0.000 0.288 36 L C 0.384 177.359 176.870 0.174 0.000 1.033 36 L CA -0.616 54.286 54.840 0.103 0.000 0.807 36 L CB 1.682 43.838 42.059 0.162 0.000 1.209 36 L HN 0.475 nan 8.230 nan 0.000 0.423 37 Q N 3.965 123.883 119.800 0.196 0.000 2.398 37 Q HA 0.249 4.355 4.340 -0.390 0.000 0.251 37 Q C 0.629 176.656 176.000 0.045 0.000 0.999 37 Q CA -0.335 55.567 55.803 0.165 0.000 0.874 37 Q CB 1.201 30.039 28.738 0.167 0.000 1.215 37 Q HN 0.798 nan 8.270 nan 0.000 0.470 38 I N 0.158 120.706 120.570 -0.037 0.000 3.793 38 I HA 0.472 4.408 4.170 -0.390 0.000 0.315 38 I C 0.531 176.631 176.117 -0.029 0.000 1.275 38 I CA -0.008 61.253 61.300 -0.066 0.000 1.214 38 I CB 0.400 38.221 38.000 -0.299 0.000 1.018 38 I HN 0.507 nan 8.210 nan 0.000 0.439 39 G N 1.013 109.784 108.800 -0.049 0.000 2.313 39 G HA2 0.395 4.121 3.960 -0.390 0.000 0.296 39 G HA3 0.395 4.121 3.960 -0.390 0.000 0.296 39 G C -1.825 173.022 174.900 -0.088 0.000 1.356 39 G CA -1.094 43.977 45.100 -0.048 0.000 0.833 39 G HN 0.208 nan 8.290 nan 0.000 0.552 40 R N 0.061 120.523 120.500 -0.064 0.000 2.513 40 R HA 0.641 4.748 4.340 -0.390 0.000 0.301 40 R C 0.949 177.225 176.300 -0.040 0.000 0.968 40 R CA 0.020 56.079 56.100 -0.069 0.000 0.872 40 R CB 1.658 31.922 30.300 -0.060 0.000 1.177 40 R HN 1.037 nan 8.270 nan 0.000 0.444 41 S N 2.850 118.545 115.700 -0.008 0.000 2.641 41 S HA -0.094 4.142 4.470 -0.390 0.000 0.251 41 S C 1.179 175.782 174.600 0.005 0.000 1.332 41 S CA -0.143 58.081 58.200 0.041 0.000 0.968 41 S CB 0.221 63.483 63.200 0.103 0.000 0.987 41 S HN 0.693 nan 8.310 nan 0.000 0.587 42 Y N 1.301 121.609 120.300 0.015 0.000 2.053 42 Y HA -0.128 4.188 4.550 -0.390 0.000 0.277 42 Y C 1.903 177.808 175.900 0.008 0.000 1.159 42 Y CA 2.326 60.431 58.100 0.010 0.000 1.125 42 Y CB -0.371 38.098 38.460 0.016 0.000 0.969 42 Y HN 0.789 nan 8.280 nan 0.000 0.492 43 E N -0.360 119.952 120.200 0.187 0.000 2.304 43 E HA 0.214 4.330 4.350 -0.390 0.000 0.212 43 E C 1.119 177.741 176.600 0.037 0.000 1.185 43 E CA 0.398 56.875 56.400 0.129 0.000 1.326 43 E CB -0.215 29.596 29.700 0.185 0.000 1.283 43 E HN 0.733 nan 8.360 nan 0.000 0.440 44 G N 2.152 110.939 108.800 -0.021 0.000 2.212 44 G HA2 -0.372 3.354 3.960 -0.390 0.000 0.266 44 G HA3 -0.372 3.354 3.960 -0.390 0.000 0.266 44 G C 0.417 175.320 174.900 0.004 0.000 0.978 44 G CA -0.017 45.070 45.100 -0.021 0.000 0.632 44 G HN 0.311 nan 8.290 nan 0.000 0.537 45 R N 1.871 122.394 120.500 0.038 0.000 2.537 45 R HA 0.364 4.470 4.340 -0.390 0.000 0.280 45 R C -2.001 174.299 176.300 -0.001 0.000 1.058 45 R CA -0.793 55.346 56.100 0.065 0.000 1.057 45 R CB 0.369 30.740 30.300 0.119 0.000 0.973 45 R HN 0.245 nan 8.270 nan 0.000 0.438 46 P HA 0.008 nan 4.420 nan 0.000 0.271 46 P C -0.515 176.511 177.300 -0.457 0.000 1.216 46 P CA 0.307 63.173 63.100 -0.390 0.000 0.776 46 P CB 0.650 31.967 31.700 -0.638 0.000 0.881 47 I N 3.756 124.094 120.570 -0.386 0.000 2.315 47 I HA 0.228 4.164 4.170 -0.390 0.000 0.291 47 I C -0.009 175.904 176.117 -0.341 0.000 1.006 47 I CA -0.718 60.446 61.300 -0.227 0.000 1.265 47 I CB 0.287 38.252 38.000 -0.059 0.000 1.387 47 I HN 0.254 nan 8.210 nan 0.000 0.475 48 Y N 5.303 125.523 120.300 -0.135 0.000 2.360 48 Y HA 0.522 4.837 4.550 -0.392 0.000 0.337 48 Y C 0.095 175.938 175.900 -0.096 0.000 1.039 48 Y CA -0.983 57.014 58.100 -0.172 0.000 1.109 48 Y CB 1.734 39.993 38.460 -0.334 0.000 1.201 48 Y HN 0.166 nan 8.280 nan 0.000 0.458 49 V N 5.069 125.042 119.914 0.098 0.000 2.513 49 V HA 0.379 4.265 4.120 -0.390 0.000 0.299 49 V C -0.330 175.793 176.094 0.048 0.000 1.035 49 V CA -1.027 61.310 62.300 0.062 0.000 0.889 49 V CB 1.841 33.687 31.823 0.038 0.000 0.988 49 V HN 0.559 nan 8.190 nan 0.000 0.440 50 L N 5.312 126.535 121.223 0.000 0.000 2.255 50 L HA 0.493 4.599 4.340 -0.390 0.000 0.289 50 L C 0.227 176.921 176.870 -0.294 0.000 1.046 50 L CA -0.200 54.538 54.840 -0.170 0.000 0.816 50 L CB 0.956 42.925 42.059 -0.151 0.000 1.197 50 L HN 0.553 nan 8.230 nan 0.000 0.427 51 K N 4.166 124.316 120.400 -0.417 0.000 2.185 51 K HA 0.421 4.507 4.320 -0.390 0.000 0.269 51 K C -1.419 174.770 176.600 -0.685 0.000 0.987 51 K CA -0.506 55.419 56.287 -0.603 0.000 0.865 51 K CB 0.982 33.114 32.500 -0.615 0.000 1.090 51 K HN 0.218 nan 8.250 nan 0.000 0.450 52 F N 1.777 121.599 119.950 -0.213 0.000 2.388 52 F HA 0.323 4.615 4.527 -0.392 0.000 0.358 52 F C 0.410 176.089 175.800 -0.202 0.000 1.122 52 F CA -0.382 57.542 58.000 -0.126 0.000 1.056 52 F CB 1.958 40.960 39.000 0.005 0.000 1.155 52 F HN 0.307 nan 8.300 nan 0.000 0.461 53 S N 0.379 116.024 115.700 -0.093 0.000 2.541 53 S HA 0.447 4.684 4.470 -0.390 0.000 0.271 53 S C 0.204 174.696 174.600 -0.180 0.000 1.133 53 S CA -0.607 57.514 58.200 -0.131 0.000 0.876 53 S CB 1.439 64.571 63.200 -0.114 0.000 1.105 53 S HN 0.686 nan 8.310 nan 0.000 0.470 54 T N 0.040 114.482 114.554 -0.186 0.000 3.176 54 T HA 0.615 4.732 4.350 -0.390 0.000 0.263 54 T C 0.951 175.590 174.700 -0.101 0.000 1.021 54 T CA 0.433 62.412 62.100 -0.203 0.000 0.905 54 T CB -0.227 68.476 68.868 -0.274 0.000 1.057 54 T HN 1.442 nan 8.240 nan 0.000 0.558 55 G N 0.146 108.899 108.800 -0.079 0.000 2.418 55 G HA2 0.401 4.127 3.960 -0.390 0.000 0.206 55 G HA3 0.401 4.127 3.960 -0.390 0.000 0.206 55 G C 0.217 175.100 174.900 -0.028 0.000 1.202 55 G CA -0.193 44.880 45.100 -0.044 0.000 1.061 55 G HN 1.853 nan 8.290 nan 0.000 0.563 56 G N -1.665 107.124 108.800 -0.017 0.000 2.725 56 G HA2 0.199 3.925 3.960 -0.390 0.000 0.220 56 G HA3 0.199 3.925 3.960 -0.390 0.000 0.220 56 G C 1.068 175.966 174.900 -0.004 0.000 1.357 56 G CA 1.007 46.100 45.100 -0.010 0.000 0.866 56 G HN 2.162 nan 8.290 nan 0.000 0.548 57 S N -0.506 115.190 115.700 -0.006 0.000 2.350 57 S HA -0.030 4.206 4.470 -0.390 0.000 0.193 57 S C 1.413 176.005 174.600 -0.012 0.000 1.322 57 S CA 1.840 60.033 58.200 -0.011 0.000 2.111 57 S CB -0.252 62.937 63.200 -0.018 0.000 0.690 57 S HN 1.364 nan 8.310 nan 0.000 0.359 58 N N 0.252 118.932 118.700 -0.034 0.000 2.642 58 N HA 0.257 4.763 4.740 -0.390 0.000 0.308 58 N C -0.788 174.698 175.510 -0.039 0.000 1.914 58 N CA -0.198 52.801 53.050 -0.084 0.000 0.893 58 N CB 0.195 38.562 38.487 -0.201 0.000 1.322 58 N HN 0.151 nan 8.380 nan 0.000 0.490 59 R N 0.724 121.242 120.500 0.030 0.000 2.678 59 R HA 0.046 4.152 4.340 -0.390 0.000 0.264 59 R C -2.214 174.143 176.300 0.094 0.000 0.995 59 R CA -0.746 55.379 56.100 0.042 0.000 1.098 59 R CB 0.080 30.399 30.300 0.032 0.000 0.949 59 R HN 0.320 nan 8.270 nan 0.000 0.422 60 P HA -0.041 nan 4.420 nan 0.000 0.261 60 P C -1.254 176.059 177.300 0.023 0.000 1.183 60 P CA 0.559 63.690 63.100 0.051 0.000 0.761 60 P CB 0.890 32.616 31.700 0.043 0.000 0.785 61 A N 4.336 127.066 122.820 -0.150 0.000 2.330 61 A HA 0.685 4.771 4.320 -0.390 0.000 0.329 61 A C -0.657 176.956 177.584 0.048 0.000 1.135 61 A CA -0.571 51.401 52.037 -0.109 0.000 0.817 61 A CB 0.713 19.570 19.000 -0.239 0.000 1.269 61 A HN 0.348 nan 8.150 nan 0.000 0.469 62 I N 1.608 122.387 120.570 0.349 0.000 2.321 62 I HA 0.231 4.167 4.170 -0.390 0.000 0.291 62 I C -0.408 176.162 176.117 0.754 0.000 0.998 62 I CA -1.068 60.526 61.300 0.490 0.000 1.227 62 I CB 0.967 39.155 38.000 0.315 0.000 1.368 62 I HN 0.748 nan 8.210 nan 0.000 0.466 63 W N 8.889 130.530 121.300 0.569 0.000 2.520 63 W HA 0.628 5.054 4.660 -0.390 0.000 0.323 63 W C -1.745 174.858 176.519 0.140 0.000 1.062 63 W CA -1.079 56.474 57.345 0.346 0.000 1.215 63 W CB 1.497 30.932 29.460 -0.042 0.000 1.340 63 W HN 0.297 nan 8.180 nan 0.000 0.516 64 I N 5.808 126.149 120.570 -0.381 0.000 2.447 64 I HA 0.115 4.051 4.170 -0.390 0.000 0.287 64 I C -0.508 175.295 176.117 -0.524 0.000 1.023 64 I CA -0.378 60.776 61.300 -0.243 0.000 1.083 64 I CB 1.787 39.850 38.000 0.105 0.000 1.245 64 I HN 0.332 nan 8.210 nan 0.000 0.434 65 D N 7.244 127.492 120.400 -0.254 0.000 2.185 65 D HA 0.751 5.157 4.640 -0.390 0.000 0.247 65 D C -1.075 175.250 176.300 0.042 0.000 1.027 65 D CA -0.311 53.660 54.000 -0.048 0.000 0.861 65 D CB 1.546 42.535 40.800 0.313 0.000 1.202 65 D HN 0.253 nan 8.370 nan 0.000 0.453 66 L N 0.974 122.209 121.223 0.019 0.000 2.350 66 L HA 0.703 4.809 4.340 -0.390 0.000 0.260 66 L C 1.263 178.126 176.870 -0.012 0.000 1.015 66 L CA -0.735 54.104 54.840 -0.001 0.000 0.821 66 L CB 2.075 44.120 42.059 -0.023 0.000 1.370 66 L HN 0.740 nan 8.230 nan 0.000 0.416 67 G N 0.756 109.538 108.800 -0.030 0.000 2.296 67 G HA2 -0.330 3.396 3.960 -0.390 0.000 0.282 67 G HA3 -0.330 3.396 3.960 -0.390 0.000 0.282 67 G C 0.954 175.870 174.900 0.026 0.000 1.014 67 G CA 0.941 46.042 45.100 0.002 0.000 0.812 67 G HN 0.710 nan 8.290 nan 0.000 0.508 68 I N -0.516 120.026 120.570 -0.047 0.000 2.381 68 I HA -0.131 3.805 4.170 -0.390 0.000 0.255 68 I C 1.210 177.293 176.117 -0.057 0.000 1.140 68 I CA 1.534 62.812 61.300 -0.037 0.000 1.404 68 I CB 0.052 38.017 38.000 -0.059 0.000 1.075 68 I HN 0.517 nan 8.210 nan 0.000 0.433 69 H N -1.150 117.989 119.070 0.115 0.000 2.685 69 H HA 0.235 4.555 4.556 -0.393 0.000 0.307 69 H C 1.305 176.737 175.328 0.173 0.000 1.017 69 H CA -0.096 56.029 56.048 0.127 0.000 1.237 69 H CB 1.096 30.923 29.762 0.110 0.000 1.409 69 H HN 0.052 nan 8.280 nan 0.000 0.488 70 S N 3.182 119.106 115.700 0.374 0.000 2.383 70 S HA -0.276 3.960 4.470 -0.390 0.000 0.229 70 S C 1.997 176.942 174.600 0.574 0.000 1.030 70 S CA 1.357 59.860 58.200 0.504 0.000 1.002 70 S CB -0.136 63.406 63.200 0.570 0.000 0.829 70 S HN 0.693 nan 8.310 nan 0.000 0.467 71 R N 2.202 122.878 120.500 0.293 0.000 2.148 71 R HA 0.061 4.167 4.340 -0.390 0.000 0.227 71 R C 0.761 177.128 176.300 0.111 0.000 1.103 71 R CA 1.141 57.276 56.100 0.058 0.000 0.983 71 R CB -0.740 29.389 30.300 -0.286 0.000 0.874 71 R HN 0.425 nan 8.270 nan 0.000 0.451 72 E N 0.935 121.278 120.200 0.238 0.000 2.676 72 E HA -0.065 4.051 4.350 -0.390 0.000 0.318 72 E C -0.132 176.765 176.600 0.495 0.000 1.514 72 E CA -0.445 56.181 56.400 0.375 0.000 1.667 72 E CB -0.129 29.788 29.700 0.362 0.000 1.336 72 E HN 0.369 nan 8.360 nan 0.000 0.492 73 W N 0.342 121.780 121.300 0.229 0.000 2.321 73 W HA -0.207 4.292 4.660 -0.270 0.000 0.306 73 W C 1.862 178.587 176.519 0.343 0.000 1.217 73 W CA 0.440 57.944 57.345 0.264 0.000 1.257 73 W CB -0.653 28.835 29.460 0.048 0.000 1.145 73 W HN 0.379 nan 8.180 nan 0.000 0.509 74 I N 1.050 121.958 120.570 0.563 0.000 2.800 74 I HA -0.291 3.645 4.170 -0.390 0.000 0.266 74 I C 2.394 178.623 176.117 0.187 0.000 1.249 74 I CA 2.064 63.605 61.300 0.401 0.000 1.458 74 I CB -0.337 37.847 38.000 0.306 0.000 1.093 74 I HN 0.041 nan 8.210 nan 0.000 0.466 75 T N -3.244 111.415 114.554 0.174 0.000 3.009 75 T HA -0.053 4.063 4.350 -0.390 0.000 0.258 75 T C 1.772 176.455 174.700 -0.028 0.000 1.063 75 T CA 0.650 62.786 62.100 0.059 0.000 1.139 75 T CB -0.160 68.766 68.868 0.096 0.000 0.890 75 T HN 0.308 nan 8.240 nan 0.000 0.471 76 Q N 1.154 120.938 119.800 -0.027 0.000 2.123 76 Q HA 0.361 4.467 4.340 -0.390 0.000 0.199 76 Q C 2.541 178.475 176.000 -0.109 0.000 0.966 76 Q CA 1.532 57.242 55.803 -0.156 0.000 0.845 76 Q CB -0.436 28.062 28.738 -0.401 0.000 0.907 76 Q HN 0.723 nan 8.270 nan 0.000 0.439 77 A N -0.656 122.147 122.820 -0.029 0.000 1.975 77 A HA -0.064 4.023 4.320 -0.390 0.000 0.215 77 A C 2.127 179.659 177.584 -0.086 0.000 1.170 77 A CA 1.356 53.381 52.037 -0.020 0.000 0.656 77 A CB -0.498 18.503 19.000 0.001 0.000 0.821 77 A HN 0.274 nan 8.150 nan 0.000 0.449 78 T N -0.169 114.277 114.554 -0.181 0.000 2.821 78 T HA -0.015 4.101 4.350 -0.390 0.000 0.267 78 T C 1.941 176.305 174.700 -0.559 0.000 1.046 78 T CA 1.380 63.227 62.100 -0.422 0.000 1.139 78 T CB -0.451 68.105 68.868 -0.520 0.000 0.871 78 T HN 0.565 nan 8.240 nan 0.000 0.454 79 G N 1.178 109.784 108.800 -0.322 0.000 2.480 79 G HA2 -0.210 3.517 3.960 -0.390 0.000 0.216 79 G HA3 -0.210 3.517 3.960 -0.390 0.000 0.216 79 G C 1.691 176.518 174.900 -0.121 0.000 1.200 79 G CA 1.050 46.035 45.100 -0.192 0.000 0.782 79 G HN 0.415 nan 8.290 nan 0.000 0.554 80 V N -0.473 119.358 119.914 -0.139 0.000 2.324 80 V HA -0.222 3.664 4.120 -0.390 0.000 0.250 80 V C 2.257 178.313 176.094 -0.063 0.000 1.060 80 V CA 2.158 64.306 62.300 -0.254 0.000 1.042 80 V CB -0.557 31.005 31.823 -0.435 0.000 0.650 80 V HN 0.617 nan 8.190 nan 0.000 0.450 81 W N -0.372 120.829 121.300 -0.165 0.000 2.379 81 W HA -0.144 4.282 4.660 -0.391 0.000 0.307 81 W C 2.289 178.685 176.519 -0.205 0.000 1.200 81 W CA 1.344 58.588 57.345 -0.169 0.000 1.297 81 W CB -0.250 29.107 29.460 -0.172 0.000 1.140 81 W HN 0.194 nan 8.180 nan 0.000 0.507 82 F N 0.814 120.676 119.950 -0.147 0.000 2.043 82 F HA -0.239 4.059 4.527 -0.382 0.000 0.297 82 F C 2.579 177.634 175.800 -1.242 0.000 1.121 82 F CA 1.522 59.055 58.000 -0.778 0.000 1.199 82 F CB -1.857 36.804 39.000 -0.566 0.000 0.968 82 F HN 0.001 nan 8.300 nan 0.000 0.478 83 A N -0.053 122.475 122.820 -0.486 0.000 1.884 83 A HA -0.324 3.762 4.320 -0.390 0.000 0.219 83 A C 2.256 179.689 177.584 -0.250 0.000 1.197 83 A CA 2.552 54.447 52.037 -0.237 0.000 0.637 83 A CB -0.880 18.296 19.000 0.294 0.000 0.827 83 A HN 0.261 nan 8.150 nan 0.000 0.450 84 K N 0.133 120.437 120.400 -0.161 0.000 1.991 84 K HA -0.190 3.896 4.320 -0.390 0.000 0.212 84 K C 2.026 178.292 176.600 -0.557 0.000 1.049 84 K CA 2.393 58.524 56.287 -0.260 0.000 0.932 84 K CB -0.433 31.843 32.500 -0.374 0.000 0.717 84 K HN 0.369 nan 8.250 nan 0.000 0.441 85 K N -0.741 119.125 120.400 -0.891 0.000 2.103 85 K HA -0.099 3.988 4.320 -0.390 0.000 0.207 85 K C 1.939 178.118 176.600 -0.701 0.000 1.048 85 K CA 1.396 57.060 56.287 -1.037 0.000 0.930 85 K CB -0.311 31.221 32.500 -1.613 0.000 0.716 85 K HN 0.067 nan 8.250 nan 0.000 0.444 86 F N 1.081 120.570 119.950 -0.769 0.000 2.043 86 F HA -0.260 4.035 4.527 -0.386 0.000 0.297 86 F C 2.706 178.412 175.800 -0.157 0.000 1.121 86 F CA 1.836 59.514 58.000 -0.538 0.000 1.199 86 F CB -1.877 36.628 39.000 -0.824 0.000 0.968 86 F HN 0.291 nan 8.300 nan 0.000 0.478 87 T N -1.522 113.013 114.554 -0.033 0.000 2.822 87 T HA -0.221 3.895 4.350 -0.390 0.000 0.270 87 T C 1.541 176.156 174.700 -0.142 0.000 1.064 87 T CA 1.967 63.965 62.100 -0.171 0.000 1.131 87 T CB -0.385 68.174 68.868 -0.516 0.000 0.858 87 T HN 0.465 nan 8.240 nan 0.000 0.483 88 E N 0.046 120.146 120.200 -0.166 0.000 2.307 88 E HA 0.125 4.241 4.350 -0.390 0.000 0.195 88 E C 1.935 178.501 176.600 -0.056 0.000 0.975 88 E CA 0.281 56.602 56.400 -0.132 0.000 0.878 88 E CB 0.035 29.594 29.700 -0.234 0.000 0.845 88 E HN 0.399 nan 8.360 nan 0.000 0.488 89 N N 0.045 118.730 118.700 -0.026 0.000 2.395 89 N HA -0.057 4.449 4.740 -0.390 0.000 0.175 89 N C -0.187 175.462 175.510 0.231 0.000 1.029 89 N CA 0.147 53.239 53.050 0.071 0.000 0.897 89 N CB 0.017 38.486 38.487 -0.030 0.000 0.991 89 N HN 0.088 nan 8.380 nan 0.000 0.441 90 Y N 0.874 121.310 120.300 0.226 0.000 2.721 90 Y HA 0.211 4.527 4.550 -0.390 0.000 0.329 90 Y C 1.568 177.494 175.900 0.045 0.000 1.211 90 Y CA 0.798 58.968 58.100 0.116 0.000 1.512 90 Y CB -0.051 38.446 38.460 0.062 0.000 1.249 90 Y HN 0.327 nan 8.280 nan 0.000 0.549 91 G N 4.187 112.404 108.800 -0.971 0.000 2.189 91 G HA2 -0.313 3.413 3.960 -0.390 0.000 0.267 91 G HA3 -0.313 3.413 3.960 -0.390 0.000 0.267 91 G C 0.896 175.640 174.900 -0.260 0.000 0.975 91 G CA 0.750 45.463 45.100 -0.645 0.000 0.644 91 G HN 0.557 nan 8.290 nan 0.000 0.537 92 Q N -0.235 119.479 119.800 -0.144 0.000 2.252 92 Q HA 0.154 4.260 4.340 -0.390 0.000 0.195 92 Q C 1.139 177.120 176.000 -0.031 0.000 0.974 92 Q CA 1.140 56.908 55.803 -0.059 0.000 0.846 92 Q CB -0.297 28.425 28.738 -0.027 0.000 0.943 92 Q HN 0.616 nan 8.270 nan 0.000 0.516 93 N N 2.899 121.609 118.700 0.017 0.000 2.426 93 N HA 0.093 4.600 4.740 -0.390 0.000 0.257 93 N C -1.860 173.668 175.510 0.031 0.000 1.002 93 N CA -1.453 51.636 53.050 0.064 0.000 0.942 93 N CB 1.464 40.048 38.487 0.162 0.000 1.112 93 N HN -0.161 nan 8.380 nan 0.000 0.499 94 P HA -0.204 nan 4.420 nan 0.000 0.215 94 P C 1.118 178.406 177.300 -0.021 0.000 1.153 94 P CA 1.026 64.103 63.100 -0.037 0.000 0.853 94 P CB 0.298 31.980 31.700 -0.031 0.000 0.788 95 S N -0.949 114.764 115.700 0.021 0.000 2.354 95 S HA -0.172 4.064 4.470 -0.390 0.000 0.219 95 S C 1.857 176.490 174.600 0.054 0.000 1.035 95 S CA 1.042 59.258 58.200 0.026 0.000 1.037 95 S CB -1.263 61.957 63.200 0.033 0.000 0.956 95 S HN 0.075 nan 8.310 nan 0.000 0.428 96 F N 1.690 121.646 119.950 0.011 0.000 2.069 96 F HA -0.172 4.122 4.527 -0.388 0.000 0.298 96 F C 2.861 178.689 175.800 0.046 0.000 1.113 96 F CA 2.227 60.260 58.000 0.054 0.000 1.214 96 F CB -0.779 38.336 39.000 0.191 0.000 0.978 96 F HN 0.446 nan 8.300 nan 0.000 0.474 97 T N -0.613 113.874 114.554 -0.111 0.000 2.788 97 T HA -0.193 3.923 4.350 -0.390 0.000 0.268 97 T C 2.064 176.684 174.700 -0.134 0.000 1.044 97 T CA 1.298 63.278 62.100 -0.200 0.000 1.139 97 T CB -0.843 67.755 68.868 -0.449 0.000 0.867 97 T HN 0.361 nan 8.240 nan 0.000 0.454 98 A N 1.641 124.395 122.820 -0.111 0.000 1.896 98 A HA -0.067 4.019 4.320 -0.390 0.000 0.220 98 A C 2.380 179.904 177.584 -0.099 0.000 1.206 98 A CA 2.149 54.136 52.037 -0.083 0.000 0.647 98 A CB -1.051 17.909 19.000 -0.066 0.000 0.828 98 A HN 0.645 nan 8.150 nan 0.000 0.455 99 I N -0.701 119.778 120.570 -0.153 0.000 2.179 99 I HA -0.227 3.709 4.170 -0.390 0.000 0.242 99 I C 2.339 178.313 176.117 -0.238 0.000 1.088 99 I CA 1.136 62.328 61.300 -0.181 0.000 1.357 99 I CB -0.243 37.639 38.000 -0.196 0.000 1.051 99 I HN 0.291 nan 8.210 nan 0.000 0.409 100 L N 0.173 121.176 121.223 -0.366 0.000 2.376 100 L HA -0.154 3.952 4.340 -0.390 0.000 0.219 100 L C 1.157 177.940 176.870 -0.146 0.000 1.133 100 L CA 1.081 55.736 54.840 -0.309 0.000 0.816 100 L CB -0.411 41.367 42.059 -0.468 0.000 0.933 100 L HN 0.296 nan 8.230 nan 0.000 0.449 101 D N -1.444 118.918 120.400 -0.064 0.000 2.340 101 D HA 0.013 4.419 4.640 -0.390 0.000 0.220 101 D C 1.535 177.813 176.300 -0.035 0.000 1.039 101 D CA 0.447 54.439 54.000 -0.013 0.000 0.866 101 D CB 0.695 41.512 40.800 0.028 0.000 0.913 101 D HN 0.219 nan 8.370 nan 0.000 0.523 102 S N -1.345 114.323 115.700 -0.054 0.000 2.784 102 S HA 0.251 4.487 4.470 -0.390 0.000 0.266 102 S C 0.663 175.245 174.600 -0.031 0.000 1.079 102 S CA -0.243 57.934 58.200 -0.038 0.000 0.989 102 S CB 1.278 64.457 63.200 -0.035 0.000 0.926 102 S HN 0.019 nan 8.310 nan 0.000 0.497 103 M N 1.944 121.517 119.600 -0.045 0.000 2.572 103 M HA 0.544 4.791 4.480 -0.390 0.000 0.299 103 M C -1.969 174.315 176.300 -0.027 0.000 1.205 103 M CA -0.662 54.629 55.300 -0.015 0.000 0.876 103 M CB 1.662 34.263 32.600 0.003 0.000 1.728 103 M HN -0.143 nan 8.290 nan 0.000 0.458 104 D N 1.933 122.348 120.400 0.025 0.000 2.193 104 D HA 0.686 5.092 4.640 -0.390 0.000 0.249 104 D C -0.769 175.572 176.300 0.068 0.000 1.034 104 D CA -0.123 53.881 54.000 0.005 0.000 0.902 104 D CB 1.760 42.577 40.800 0.028 0.000 1.182 104 D HN 0.386 nan 8.370 nan 0.000 0.436 105 I N 0.772 121.371 120.570 0.049 0.000 2.530 105 I HA 0.343 4.279 4.170 -0.390 0.000 0.297 105 I C -0.728 175.508 176.117 0.197 0.000 1.011 105 I CA -0.772 60.662 61.300 0.222 0.000 1.107 105 I CB 1.341 39.431 38.000 0.149 0.000 1.285 105 I HN 0.104 nan 8.210 nan 0.000 0.436 106 F N 6.458 126.642 119.950 0.389 0.000 2.382 106 F HA 0.447 4.740 4.527 -0.391 0.000 0.361 106 F C -0.540 175.255 175.800 -0.008 0.000 1.109 106 F CA -0.591 57.590 58.000 0.300 0.000 1.031 106 F CB 1.405 40.720 39.000 0.525 0.000 1.234 106 F HN 0.160 nan 8.300 nan 0.000 0.445 107 L N 4.149 125.511 121.223 0.233 0.000 2.280 107 L HA 0.455 4.561 4.340 -0.390 0.000 0.287 107 L C -0.499 176.351 176.870 -0.032 0.000 1.023 107 L CA -0.286 54.636 54.840 0.136 0.000 0.819 107 L CB 1.174 43.538 42.059 0.507 0.000 1.212 107 L HN 0.595 nan 8.230 nan 0.000 0.420 108 E N 5.208 125.293 120.200 -0.192 0.000 2.325 108 E HA 0.250 4.366 4.350 -0.390 0.000 0.248 108 E C 0.272 176.846 176.600 -0.043 0.000 0.912 108 E CA -0.264 56.065 56.400 -0.118 0.000 0.782 108 E CB 0.874 30.467 29.700 -0.177 0.000 1.264 108 E HN 0.688 nan 8.360 nan 0.000 0.417 109 I N 2.312 122.885 120.570 0.004 0.000 2.400 109 I HA -0.003 3.933 4.170 -0.390 0.000 0.248 109 I C 0.642 176.727 176.117 -0.053 0.000 1.109 109 I CA 0.629 61.919 61.300 -0.017 0.000 1.425 109 I CB 0.239 38.241 38.000 0.004 0.000 1.094 109 I HN 0.240 nan 8.210 nan 0.000 0.425 110 V N 1.341 121.258 119.914 0.006 0.000 2.320 110 V HA 0.196 4.082 4.120 -0.390 0.000 0.268 110 V C 0.872 177.029 176.094 0.104 0.000 1.021 110 V CA -0.177 62.120 62.300 -0.006 0.000 0.813 110 V CB 0.577 32.386 31.823 -0.023 0.000 1.054 110 V HN 0.142 nan 8.190 nan 0.000 0.444 111 T N 0.898 115.513 114.554 0.101 0.000 2.857 111 T HA -0.063 4.053 4.350 -0.390 0.000 0.266 111 T C 1.016 175.811 174.700 0.157 0.000 1.048 111 T CA 1.318 63.511 62.100 0.155 0.000 1.139 111 T CB -0.077 68.901 68.868 0.184 0.000 0.874 111 T HN 0.665 nan 8.240 nan 0.000 0.455 112 N N 1.322 120.115 118.700 0.156 0.000 2.776 112 N HA 0.132 4.638 4.740 -0.390 0.000 0.245 112 N C -2.441 173.212 175.510 0.239 0.000 1.121 112 N CA -1.891 51.276 53.050 0.196 0.000 0.852 112 N CB 1.832 40.446 38.487 0.211 0.000 1.142 112 N HN 0.021 nan 8.380 nan 0.000 0.514 113 P HA -0.025 nan 4.420 nan 0.000 0.217 113 P C 0.851 178.296 177.300 0.241 0.000 1.154 113 P CA 0.968 64.203 63.100 0.224 0.000 0.841 113 P CB 0.434 32.253 31.700 0.199 0.000 0.788 114 N N -0.068 118.760 118.700 0.214 0.000 2.018 114 N HA -0.154 4.352 4.740 -0.390 0.000 0.196 114 N C 2.106 177.760 175.510 0.240 0.000 1.043 114 N CA 1.545 54.710 53.050 0.192 0.000 0.856 114 N CB -0.764 37.826 38.487 0.171 0.000 1.042 114 N HN 0.137 nan 8.380 nan 0.000 0.423 115 G N 0.516 109.509 108.800 0.322 0.000 2.421 115 G HA2 -0.267 3.460 3.960 -0.390 0.000 0.216 115 G HA3 -0.267 3.460 3.960 -0.390 0.000 0.216 115 G C 1.308 176.537 174.900 0.549 0.000 1.171 115 G CA 0.362 45.767 45.100 0.508 0.000 0.775 115 G HN 0.292 nan 8.290 nan 0.000 0.543 116 F N 2.246 122.393 119.950 0.329 0.000 2.065 116 F HA -0.116 4.195 4.527 -0.360 0.000 0.298 116 F C 2.913 178.915 175.800 0.335 0.000 1.112 116 F CA 1.904 60.092 58.000 0.314 0.000 1.212 116 F CB -0.102 39.004 39.000 0.176 0.000 0.975 116 F HN 0.234 nan 8.300 nan 0.000 0.476 117 A N -0.573 122.338 122.820 0.151 0.000 2.019 117 A HA -0.237 3.849 4.320 -0.390 0.000 0.219 117 A C 2.090 179.747 177.584 0.122 0.000 1.164 117 A CA 1.474 53.536 52.037 0.041 0.000 0.644 117 A CB -1.547 17.479 19.000 0.043 0.000 0.805 117 A HN 0.595 nan 8.150 nan 0.000 0.449 118 F N 1.346 121.317 119.950 0.035 0.000 2.234 118 F HA -0.170 4.133 4.527 -0.373 0.000 0.299 118 F C 2.735 178.558 175.800 0.039 0.000 1.087 118 F CA 1.984 59.968 58.000 -0.026 0.000 1.340 118 F CB -0.042 38.853 39.000 -0.175 0.000 1.031 118 F HN 0.366 nan 8.300 nan 0.000 0.500 119 T N -3.481 111.182 114.554 0.182 0.000 3.072 119 T HA -0.148 3.968 4.350 -0.390 0.000 0.266 119 T C 1.827 176.520 174.700 -0.012 0.000 1.127 119 T CA 1.229 63.401 62.100 0.120 0.000 1.107 119 T CB -0.529 68.551 68.868 0.354 0.000 0.910 119 T HN 0.396 nan 8.240 nan 0.000 0.513 120 H N 1.115 120.174 119.070 -0.018 0.000 2.361 120 H HA 0.185 4.592 4.556 -0.249 0.000 0.308 120 H C 2.650 177.920 175.328 -0.096 0.000 1.053 120 H CA 1.733 57.770 56.048 -0.018 0.000 1.377 120 H CB 0.213 29.896 29.762 -0.132 0.000 1.434 120 H HN 0.604 nan 8.280 nan 0.000 0.548 121 S N -0.857 114.814 115.700 -0.048 0.000 2.517 121 S HA 0.081 4.317 4.470 -0.390 0.000 0.214 121 S C 1.344 175.794 174.600 -0.250 0.000 0.991 121 S CA 0.322 58.450 58.200 -0.120 0.000 0.906 121 S CB 0.962 64.113 63.200 -0.083 0.000 0.789 121 S HN 0.219 nan 8.310 nan 0.000 0.513 122 E N 0.876 120.812 120.200 -0.440 0.000 3.635 122 E HA 0.378 4.494 4.350 -0.390 0.000 0.183 122 E C -0.704 175.604 176.600 -0.487 0.000 1.263 122 E CA -0.080 55.951 56.400 -0.615 0.000 1.427 122 E CB 0.572 29.394 29.700 -1.463 0.000 1.724 122 E HN 0.314 nan 8.360 nan 0.000 0.520 123 N N 0.227 118.591 118.700 -0.559 0.000 2.480 123 N HA 0.179 4.686 4.740 -0.390 0.000 0.289 123 N C -0.351 175.123 175.510 -0.060 0.000 1.073 123 N CA -0.176 52.769 53.050 -0.174 0.000 0.885 123 N CB 1.450 39.973 38.487 0.060 0.000 1.421 123 N HN -0.078 nan 8.380 nan 0.000 0.503 124 R N 3.096 123.533 120.500 -0.106 0.000 2.237 124 R HA 0.226 4.332 4.340 -0.390 0.000 0.219 124 R C 0.565 176.782 176.300 -0.140 0.000 1.080 124 R CA 1.211 57.192 56.100 -0.198 0.000 0.995 124 R CB -0.237 29.872 30.300 -0.318 0.000 0.875 124 R HN 0.694 nan 8.270 nan 0.000 0.462 125 L N -0.357 120.861 121.223 -0.008 0.000 2.910 125 L HA 0.222 4.328 4.340 -0.390 0.000 0.252 125 L C 0.003 176.897 176.870 0.040 0.000 1.195 125 L CA -0.536 54.291 54.840 -0.021 0.000 1.003 125 L CB -0.036 42.022 42.059 -0.003 0.000 1.328 125 L HN 0.205 nan 8.230 nan 0.000 0.540 126 W N 2.853 124.182 121.300 0.048 0.000 2.308 126 W HA 0.006 4.422 4.660 -0.407 0.000 0.324 126 W C 1.118 177.674 176.519 0.062 0.000 1.387 126 W CA 0.170 57.595 57.345 0.133 0.000 1.250 126 W CB 0.766 30.459 29.460 0.388 0.000 1.257 126 W HN 0.322 nan 8.180 nan 0.000 0.554 127 R N 3.150 123.302 120.500 -0.580 0.000 2.307 127 R HA 0.189 4.296 4.340 -0.390 0.000 0.200 127 R C -0.174 175.971 176.300 -0.259 0.000 0.893 127 R CA 0.142 56.027 56.100 -0.358 0.000 1.042 127 R CB 0.287 30.314 30.300 -0.455 0.000 1.059 127 R HN 0.207 nan 8.270 nan 0.000 0.530 128 K N 0.978 121.025 120.400 -0.589 0.000 2.245 128 K HA 0.243 4.330 4.320 -0.390 0.000 0.234 128 K C -0.045 176.731 176.600 0.293 0.000 1.021 128 K CA -0.414 55.804 56.287 -0.115 0.000 0.898 128 K CB 1.522 33.914 32.500 -0.181 0.000 1.163 128 K HN 0.072 nan 8.250 nan 0.000 0.459 129 T N -1.198 113.517 114.554 0.268 0.000 2.753 129 T HA 0.190 4.306 4.350 -0.390 0.000 0.309 129 T C 0.633 175.468 174.700 0.226 0.000 1.043 129 T CA -0.476 61.779 62.100 0.259 0.000 0.964 129 T CB 0.418 69.377 68.868 0.151 0.000 1.206 129 T HN 0.408 nan 8.240 nan 0.000 0.528 130 R N 0.819 121.313 120.500 -0.011 0.000 2.700 130 R HA 0.256 4.362 4.340 -0.390 0.000 0.399 130 R C 0.427 176.400 176.300 -0.544 0.000 1.115 130 R CA -0.263 55.693 56.100 -0.240 0.000 1.058 130 R CB -0.125 29.996 30.300 -0.298 0.000 1.389 130 R HN 0.801 nan 8.270 nan 0.000 0.582 131 S N 0.123 115.448 115.700 -0.625 0.000 2.531 131 S HA 0.281 4.517 4.470 -0.390 0.000 0.279 131 S C 0.894 175.199 174.600 -0.491 0.000 1.305 131 S CA -0.631 56.934 58.200 -1.058 0.000 1.058 131 S CB 1.068 63.928 63.200 -0.568 0.000 0.899 131 S HN 0.144 nan 8.310 nan 0.000 0.493 132 V N 1.075 120.721 119.914 -0.447 0.000 3.463 132 V HA 0.897 4.783 4.120 -0.390 0.000 0.302 132 V C 0.091 176.165 176.094 -0.033 0.000 1.097 132 V CA -0.184 62.029 62.300 -0.145 0.000 1.003 132 V CB -0.144 31.636 31.823 -0.071 0.000 1.229 132 V HN 1.463 nan 8.190 nan 0.000 0.444 133 T N -1.616 112.949 114.554 0.019 0.000 0.541 133 T HA 0.221 4.337 4.350 -0.390 0.000 0.774 133 T C -0.193 174.525 174.700 0.031 0.000 0.992 133 T CA 0.331 62.459 62.100 0.048 0.000 4.077 133 T CB -1.940 66.981 68.868 0.088 0.000 2.303 133 T HN 2.785 nan 8.240 nan 0.000 0.398 134 S N 0.471 116.194 115.700 0.038 0.000 2.395 134 S HA 0.221 4.457 4.470 -0.390 0.000 0.292 134 S C -0.196 174.405 174.600 0.003 0.000 0.717 134 S CA 0.092 58.304 58.200 0.019 0.000 1.431 134 S CB -0.516 62.660 63.200 -0.039 0.000 1.757 134 S HN 1.799 nan 8.310 nan 0.000 0.421 135 S N 2.152 117.846 115.700 -0.010 0.000 4.183 135 S HA 0.544 4.780 4.470 -0.390 0.000 0.195 135 S C -0.438 174.139 174.600 -0.039 0.000 1.421 135 S CA -0.024 58.168 58.200 -0.013 0.000 0.920 135 S CB -0.208 62.988 63.200 -0.006 0.000 1.525 135 S HN 0.650 nan 8.310 nan 0.000 0.447 136 S N 1.914 117.592 115.700 -0.037 0.000 2.540 136 S HA 0.495 4.731 4.470 -0.390 0.000 0.275 136 S C 0.308 174.885 174.600 -0.039 0.000 1.123 136 S CA -0.765 57.401 58.200 -0.055 0.000 0.907 136 S CB 1.030 64.176 63.200 -0.090 0.000 1.081 136 S HN 0.458 nan 8.310 nan 0.000 0.476 137 L N -0.868 120.331 121.223 -0.040 0.000 2.840 137 L HA 0.553 4.659 4.340 -0.390 0.000 0.249 137 L C 0.017 176.866 176.870 -0.035 0.000 1.119 137 L CA 0.145 54.965 54.840 -0.033 0.000 0.930 137 L CB -0.875 41.165 42.059 -0.031 0.000 1.295 137 L HN 0.452 nan 8.230 nan 0.000 0.534 138 c N 2.259 120.827 118.600 -0.053 0.000 2.301 138 c HA 0.735 5.071 4.570 -0.390 0.000 0.323 138 c C 0.458 174.509 174.090 -0.065 0.000 1.265 138 c CA -0.722 55.571 56.329 -0.061 0.000 1.503 138 c CB 1.857 44.296 42.510 -0.119 0.000 2.195 138 c HN 0.249 nan 8.230 nan 0.000 0.477 139 V N 5.095 125.004 119.914 -0.009 0.000 2.815 139 V HA 0.999 4.885 4.120 -0.390 0.000 0.314 139 V C 0.066 176.231 176.094 0.118 0.000 1.064 139 V CA 1.054 63.344 62.300 -0.017 0.000 0.952 139 V CB 1.501 33.256 31.823 -0.113 0.000 1.020 139 V HN 1.639 nan 8.190 nan 0.000 0.439 140 G N 3.304 112.151 108.800 0.078 0.000 2.721 140 G HA2 0.058 3.784 3.960 -0.390 0.000 0.686 140 G HA3 0.058 3.784 3.960 -0.390 0.000 0.686 140 G C -1.105 173.923 174.900 0.213 0.000 1.236 140 G CA -0.336 44.858 45.100 0.157 0.000 0.786 140 G HN 1.525 nan 8.290 nan 0.000 0.616 141 V N 1.968 121.988 119.914 0.177 0.000 2.581 141 V HA 0.504 4.390 4.120 -0.390 0.000 0.303 141 V C 0.314 176.469 176.094 0.102 0.000 1.041 141 V CA -0.490 61.895 62.300 0.142 0.000 0.907 141 V CB 1.887 33.719 31.823 0.016 0.000 0.994 141 V HN 0.935 nan 8.190 nan 0.000 0.442 142 D N 3.485 123.936 120.400 0.084 0.000 2.346 142 D HA 0.147 4.554 4.640 -0.390 0.000 0.267 142 D C 1.022 177.448 176.300 0.210 0.000 1.320 142 D CA 0.342 54.430 54.000 0.147 0.000 0.951 142 D CB 1.403 42.269 40.800 0.110 0.000 1.079 142 D HN 0.683 nan 8.370 nan 0.000 0.509 143 A N 4.270 127.238 122.820 0.246 0.000 2.216 143 A HA -0.159 3.928 4.320 -0.390 0.000 0.214 143 A C 1.680 179.497 177.584 0.389 0.000 1.160 143 A CA 0.466 52.642 52.037 0.230 0.000 0.725 143 A CB -0.234 18.879 19.000 0.189 0.000 0.784 143 A HN 0.521 nan 8.150 nan 0.000 0.472 144 N N -0.899 118.038 118.700 0.396 0.000 2.251 144 N HA 0.131 4.637 4.740 -0.390 0.000 0.217 144 N C 0.397 176.113 175.510 0.343 0.000 1.124 144 N CA 0.098 53.386 53.050 0.397 0.000 0.843 144 N CB 0.045 38.732 38.487 0.333 0.000 1.024 144 N HN 0.177 nan 8.380 nan 0.000 0.501 145 R N -0.817 119.881 120.500 0.329 0.000 2.642 145 R HA 0.357 4.463 4.340 -0.390 0.000 0.435 145 R C 0.383 176.859 176.300 0.294 0.000 1.046 145 R CA -0.078 56.167 56.100 0.242 0.000 1.103 145 R CB -0.289 30.098 30.300 0.146 0.000 1.425 145 R HN 0.150 nan 8.270 nan 0.000 0.586 146 N N -1.077 117.861 118.700 0.398 0.000 2.239 146 N HA 0.045 4.551 4.740 -0.390 0.000 0.208 146 N C -0.483 175.090 175.510 0.106 0.000 1.200 146 N CA -0.119 53.114 53.050 0.305 0.000 0.895 146 N CB 0.490 38.980 38.487 0.004 0.000 1.085 146 N HN -0.001 nan 8.380 nan 0.000 0.500 147 W N 1.851 123.161 121.300 0.017 0.000 2.126 147 W HA 0.171 4.596 4.660 -0.393 0.000 0.346 147 W C 0.458 176.973 176.519 -0.008 0.000 1.279 147 W CA -0.108 57.142 57.345 -0.157 0.000 1.259 147 W CB 0.193 29.541 29.460 -0.187 0.000 1.133 147 W HN -0.071 nan 8.180 nan 0.000 0.592 148 D N 1.487 121.989 120.400 0.171 0.000 2.524 148 D HA 0.447 4.853 4.640 -0.390 0.000 0.222 148 D C -0.924 175.578 176.300 0.337 0.000 1.142 148 D CA -0.011 54.114 54.000 0.208 0.000 0.973 148 D CB -0.294 40.574 40.800 0.113 0.000 1.025 148 D HN 0.374 nan 8.370 nan 0.000 0.519 149 A N 1.600 124.533 122.820 0.188 0.000 2.969 149 A HA 0.558 4.644 4.320 -0.390 0.000 0.303 149 A C 0.883 178.159 177.584 -0.513 0.000 1.198 149 A CA -0.232 51.780 52.037 -0.041 0.000 0.819 149 A CB 0.165 19.297 19.000 0.220 0.000 1.385 149 A HN 0.491 nan 8.150 nan 0.000 0.479 150 G N 0.523 108.926 108.800 -0.661 0.000 2.198 150 G HA2 -0.210 3.516 3.960 -0.390 0.000 0.260 150 G HA3 -0.210 3.516 3.960 -0.390 0.000 0.260 150 G C 0.192 174.902 174.900 -0.317 0.000 1.025 150 G CA 0.352 44.984 45.100 -0.780 0.000 0.769 150 G HN 1.851 nan 8.290 nan 0.000 0.507 151 F N 0.792 120.590 119.950 -0.253 0.000 2.623 151 F HA 0.308 4.601 4.527 -0.391 0.000 0.381 151 F C 1.627 177.285 175.800 -0.237 0.000 1.081 151 F CA 1.724 59.611 58.000 -0.188 0.000 1.293 151 F CB 0.315 39.228 39.000 -0.145 0.000 1.006 151 F HN 1.262 nan 8.300 nan 0.000 0.578 152 G N 3.617 111.533 108.800 -1.473 0.000 2.186 152 G HA2 -0.348 3.378 3.960 -0.390 0.000 0.266 152 G HA3 -0.348 3.378 3.960 -0.390 0.000 0.266 152 G C 0.503 175.101 174.900 -0.504 0.000 0.982 152 G CA 0.681 44.961 45.100 -1.366 0.000 0.670 152 G HN 0.755 nan 8.290 nan 0.000 0.533 153 K N 0.057 120.269 120.400 -0.313 0.000 2.209 153 K HA 0.726 4.813 4.320 -0.390 0.000 0.238 153 K C 1.007 177.570 176.600 -0.063 0.000 1.028 153 K CA -0.337 55.877 56.287 -0.122 0.000 0.935 153 K CB 0.656 33.119 32.500 -0.061 0.000 1.162 153 K HN 0.481 nan 8.250 nan 0.000 0.485 154 A N 0.063 122.877 122.820 -0.010 0.000 2.540 154 A HA 0.376 4.462 4.320 -0.390 0.000 0.239 154 A C 0.999 178.597 177.584 0.023 0.000 1.061 154 A CA 1.040 53.080 52.037 0.005 0.000 0.758 154 A CB -0.808 18.197 19.000 0.009 0.000 0.991 154 A HN 0.861 nan 8.150 nan 0.000 0.502 155 G N 0.041 108.848 108.800 0.011 0.000 2.211 155 G HA2 0.331 4.057 3.960 -0.390 0.000 0.201 155 G HA3 0.331 4.057 3.960 -0.390 0.000 0.201 155 G C 0.193 175.097 174.900 0.006 0.000 0.997 155 G CA 0.253 45.365 45.100 0.019 0.000 0.652 155 G HN 2.340 nan 8.290 nan 0.000 0.500 156 A N -0.090 122.734 122.820 0.007 0.000 2.398 156 A HA 0.870 4.956 4.320 -0.390 0.000 0.301 156 A C 0.017 177.642 177.584 0.068 0.000 1.041 156 A CA 0.648 52.707 52.037 0.038 0.000 0.711 156 A CB 1.535 20.566 19.000 0.051 0.000 1.240 156 A HN 1.693 nan 8.150 nan 0.000 0.420 157 S N 1.218 116.924 115.700 0.010 0.000 2.565 157 S HA 0.360 4.596 4.470 -0.390 0.000 0.274 157 S C 0.959 175.492 174.600 -0.112 0.000 1.309 157 S CA 0.209 58.398 58.200 -0.018 0.000 1.043 157 S CB 0.609 63.799 63.200 -0.016 0.000 0.939 157 S HN 0.918 nan 8.310 nan 0.000 0.504 158 S N 2.730 118.407 115.700 -0.039 0.000 2.528 158 S HA 0.108 4.344 4.470 -0.390 0.000 0.219 158 S C 0.700 175.312 174.600 0.020 0.000 0.985 158 S CA -0.045 58.136 58.200 -0.032 0.000 0.914 158 S CB -0.191 63.058 63.200 0.081 0.000 0.776 158 S HN 0.874 nan 8.310 nan 0.000 0.526 159 S N 1.658 117.337 115.700 -0.034 0.000 2.525 159 S HA 0.437 4.673 4.470 -0.390 0.000 0.290 159 S C -2.250 172.086 174.600 -0.440 0.000 1.152 159 S CA -1.485 56.611 58.200 -0.174 0.000 1.072 159 S CB 1.638 64.764 63.200 -0.123 0.000 1.027 159 S HN -0.097 nan 8.310 nan 0.000 0.500 160 P HA 0.040 nan 4.420 nan 0.000 0.220 160 P C 0.861 177.824 177.300 -0.562 0.000 1.148 160 P CA 0.694 63.061 63.100 -1.222 0.000 0.803 160 P CB -0.401 30.796 31.700 -0.839 0.000 0.782 161 c N -1.221 117.193 118.600 -0.311 0.000 2.522 161 c HA 0.152 4.488 4.570 -0.390 0.000 0.271 161 c C 1.598 175.612 174.090 -0.127 0.000 1.425 161 c CA -0.039 56.195 56.329 -0.158 0.000 1.751 161 c CB -1.891 40.555 42.510 -0.106 0.000 1.775 161 c HN 0.196 nan 8.230 nan 0.000 0.557 162 S N 0.911 116.526 115.700 -0.142 0.000 2.572 162 S HA 0.043 4.279 4.470 -0.390 0.000 0.279 162 S C 1.311 175.869 174.600 -0.070 0.000 1.341 162 S CA -0.180 57.974 58.200 -0.077 0.000 1.043 162 S CB 0.514 63.698 63.200 -0.027 0.000 0.887 162 S HN 0.447 nan 8.310 nan 0.000 0.516 163 E N 1.494 121.632 120.200 -0.102 0.000 2.107 163 E HA -0.086 4.031 4.350 -0.390 0.000 0.191 163 E C 1.763 178.299 176.600 -0.105 0.000 0.982 163 E CA 1.381 57.690 56.400 -0.152 0.000 0.809 163 E CB -0.289 29.311 29.700 -0.167 0.000 0.756 163 E HN 0.833 nan 8.360 nan 0.000 0.459 164 T N -1.668 112.847 114.554 -0.064 0.000 3.206 164 T HA 0.008 4.125 4.350 -0.390 0.000 0.253 164 T C 0.452 175.156 174.700 0.007 0.000 1.042 164 T CA -0.577 61.503 62.100 -0.033 0.000 0.931 164 T CB -0.607 68.219 68.868 -0.071 0.000 1.029 164 T HN -0.073 nan 8.240 nan 0.000 0.564 165 Y N 4.303 124.530 120.300 -0.121 0.000 2.717 165 Y HA 0.134 4.449 4.550 -0.392 0.000 0.330 165 Y C 1.134 176.971 175.900 -0.105 0.000 1.217 165 Y CA -0.622 57.366 58.100 -0.187 0.000 1.506 165 Y CB 0.438 38.807 38.460 -0.153 0.000 1.268 165 Y HN 0.530 nan 8.280 nan 0.000 0.561 166 H N 3.052 121.666 119.070 -0.761 0.000 2.652 166 H HA 0.517 4.840 4.556 -0.390 0.000 0.274 166 H C 0.838 175.824 175.328 -0.570 0.000 1.021 166 H CA -0.488 55.253 56.048 -0.512 0.000 1.187 166 H CB -0.208 29.276 29.762 -0.464 0.000 1.505 166 H HN 0.903 nan 8.280 nan 0.000 0.530 167 G N 1.294 109.336 108.800 -1.262 0.000 2.756 167 G HA2 -0.256 3.471 3.960 -0.390 0.000 0.678 167 G HA3 -0.256 3.471 3.960 -0.390 0.000 0.678 167 G C 0.525 175.426 174.900 0.002 0.000 1.349 167 G CA -0.273 44.590 45.100 -0.395 0.000 0.847 167 G HN 0.517 nan 8.290 nan 0.000 0.548 168 K N -0.696 119.721 120.400 0.028 0.000 2.361 168 K HA 0.282 4.368 4.320 -0.390 0.000 0.196 168 K C 0.752 177.526 176.600 0.289 0.000 1.039 168 K CA 1.491 57.908 56.287 0.216 0.000 1.001 168 K CB 0.484 33.118 32.500 0.224 0.000 0.795 168 K HN 1.397 nan 8.250 nan 0.000 0.495 169 Y N -2.079 118.244 120.300 0.038 0.000 2.641 169 Y HA 0.596 4.914 4.550 -0.388 0.000 0.333 169 Y C -1.238 174.187 175.900 -0.792 0.000 1.174 169 Y CA -1.980 55.914 58.100 -0.343 0.000 1.057 169 Y CB 0.610 38.959 38.460 -0.186 0.000 1.322 169 Y HN -0.022 nan 8.280 nan 0.000 0.457 170 A N 2.025 124.023 122.820 -1.370 0.000 2.540 170 A HA 0.261 4.347 4.320 -0.390 0.000 0.239 170 A C 0.518 177.788 177.584 -0.523 0.000 1.061 170 A CA 0.549 51.921 52.037 -1.109 0.000 0.758 170 A CB -1.117 17.332 19.000 -0.918 0.000 0.991 170 A HN 1.121 nan 8.150 nan 0.000 0.502 171 N N 0.357 118.753 118.700 -0.506 0.000 2.732 171 N HA -0.300 4.206 4.740 -0.390 0.000 0.250 171 N C 1.226 176.520 175.510 -0.361 0.000 1.097 171 N CA 0.954 53.738 53.050 -0.443 0.000 0.812 171 N CB -1.393 36.890 38.487 -0.341 0.000 1.148 171 N HN 0.920 nan 8.380 nan 0.000 0.572 172 S N -0.682 114.666 115.700 -0.587 0.000 2.387 172 S HA -0.187 4.049 4.470 -0.390 0.000 0.230 172 S C 0.752 175.166 174.600 -0.311 0.000 1.035 172 S CA 1.104 58.834 58.200 -0.783 0.000 1.014 172 S CB 0.057 62.496 63.200 -1.268 0.000 0.836 172 S HN 0.230 nan 8.310 nan 0.000 0.466 173 E N 1.110 121.151 120.200 -0.265 0.000 2.290 173 E HA 0.256 4.372 4.350 -0.390 0.000 0.277 173 E C 0.782 177.305 176.600 -0.130 0.000 1.035 173 E CA -0.244 56.077 56.400 -0.132 0.000 0.873 173 E CB 1.445 31.074 29.700 -0.119 0.000 1.029 173 E HN 0.094 nan 8.360 nan 0.000 0.419 174 V N 3.716 123.604 119.914 -0.043 0.000 2.809 174 V HA -0.204 3.682 4.120 -0.390 0.000 0.256 174 V C 1.396 177.453 176.094 -0.061 0.000 1.080 174 V CA 1.633 63.901 62.300 -0.052 0.000 1.102 174 V CB 0.025 31.836 31.823 -0.019 0.000 0.705 174 V HN 0.547 nan 8.190 nan 0.000 0.475 175 E N -0.496 119.685 120.200 -0.032 0.000 2.150 175 E HA -0.127 3.989 4.350 -0.390 0.000 0.193 175 E C 2.035 178.585 176.600 -0.084 0.000 0.985 175 E CA 1.419 57.815 56.400 -0.007 0.000 0.814 175 E CB -0.093 29.642 29.700 0.058 0.000 0.752 175 E HN 0.515 nan 8.360 nan 0.000 0.466 176 V N 0.238 120.019 119.914 -0.221 0.000 2.599 176 V HA -0.107 3.779 4.120 -0.390 0.000 0.245 176 V C 2.077 177.806 176.094 -0.608 0.000 1.046 176 V CA 1.215 63.189 62.300 -0.544 0.000 1.065 176 V CB -0.203 31.177 31.823 -0.738 0.000 0.703 176 V HN 0.079 nan 8.190 nan 0.000 0.464 177 K N 0.902 121.069 120.400 -0.389 0.000 2.057 177 K HA -0.129 3.957 4.320 -0.390 0.000 0.207 177 K C 2.348 178.838 176.600 -0.183 0.000 1.049 177 K CA 1.645 57.762 56.287 -0.284 0.000 0.931 177 K CB -0.407 31.991 32.500 -0.170 0.000 0.714 177 K HN 0.446 nan 8.250 nan 0.000 0.440 178 S N 0.788 116.415 115.700 -0.120 0.000 2.380 178 S HA -0.228 4.008 4.470 -0.390 0.000 0.229 178 S C 1.813 176.412 174.600 -0.002 0.000 1.050 178 S CA 1.816 59.993 58.200 -0.039 0.000 1.100 178 S CB -0.528 62.653 63.200 -0.032 0.000 0.984 178 S HN 0.167 nan 8.310 nan 0.000 0.434 179 I N 1.561 122.094 120.570 -0.062 0.000 2.099 179 I HA -0.139 3.798 4.170 -0.390 0.000 0.239 179 I C 2.414 178.496 176.117 -0.060 0.000 1.066 179 I CA 0.722 61.972 61.300 -0.085 0.000 1.324 179 I CB -1.387 36.556 38.000 -0.095 0.000 1.037 179 I HN 0.096 nan 8.210 nan 0.000 0.401 180 V N 0.881 120.662 119.914 -0.222 0.000 2.250 180 V HA -0.353 3.533 4.120 -0.390 0.000 0.250 180 V C 2.244 178.364 176.094 0.044 0.000 1.060 180 V CA 2.328 64.524 62.300 -0.173 0.000 1.030 180 V CB -0.804 30.717 31.823 -0.503 0.000 0.643 180 V HN 0.388 nan 8.190 nan 0.000 0.445 181 D N -0.960 119.462 120.400 0.037 0.000 2.123 181 D HA -0.179 4.228 4.640 -0.390 0.000 0.196 181 D C 1.853 178.221 176.300 0.114 0.000 0.992 181 D CA 1.464 55.512 54.000 0.080 0.000 0.833 181 D CB -0.280 40.563 40.800 0.072 0.000 0.954 181 D HN 0.495 nan 8.370 nan 0.000 0.455 182 F N 0.911 120.868 119.950 0.012 0.000 2.060 182 F HA -0.184 4.110 4.527 -0.388 0.000 0.295 182 F C 2.322 178.138 175.800 0.026 0.000 1.120 182 F CA 1.027 59.045 58.000 0.030 0.000 1.205 182 F CB -0.319 38.680 39.000 -0.001 0.000 0.986 182 F HN -0.238 nan 8.300 nan 0.000 0.470 183 V N 1.189 121.047 119.914 -0.093 0.000 2.332 183 V HA -0.318 3.569 4.120 -0.390 0.000 0.248 183 V C 2.304 178.418 176.094 0.032 0.000 1.055 183 V CA 2.077 64.238 62.300 -0.230 0.000 1.038 183 V CB -0.636 31.077 31.823 -0.184 0.000 0.651 183 V HN 0.300 nan 8.190 nan 0.000 0.450 184 K N -0.122 120.333 120.400 0.091 0.000 2.365 184 K HA -0.062 4.024 4.320 -0.390 0.000 0.199 184 K C 1.743 178.384 176.600 0.069 0.000 1.045 184 K CA 0.787 57.139 56.287 0.109 0.000 0.962 184 K CB -0.263 32.316 32.500 0.131 0.000 0.759 184 K HN 0.473 nan 8.250 nan 0.000 0.469 185 N N 0.400 119.119 118.700 0.031 0.000 2.220 185 N HA -0.108 4.399 4.740 -0.390 0.000 0.182 185 N C 1.758 177.271 175.510 0.005 0.000 1.023 185 N CA 0.921 53.976 53.050 0.009 0.000 0.856 185 N CB -0.466 38.012 38.487 -0.015 0.000 0.997 185 N HN 0.385 nan 8.380 nan 0.000 0.429 186 H N 0.119 119.128 119.070 -0.101 0.000 2.290 186 H HA -0.043 4.280 4.556 -0.389 0.000 0.298 186 H C 1.162 176.481 175.328 -0.015 0.000 1.087 186 H CA 2.421 58.422 56.048 -0.079 0.000 1.291 186 H CB -0.450 29.266 29.762 -0.077 0.000 1.369 186 H HN 0.311 nan 8.280 nan 0.000 0.492 187 G N -0.058 108.887 108.800 0.242 0.000 2.166 187 G HA2 -0.358 3.368 3.960 -0.390 0.000 0.260 187 G HA3 -0.358 3.368 3.960 -0.390 0.000 0.260 187 G C 0.496 175.512 174.900 0.193 0.000 0.986 187 G CA 0.758 45.964 45.100 0.177 0.000 0.683 187 G HN 0.611 nan 8.290 nan 0.000 0.527 188 N N -0.581 118.362 118.700 0.404 0.000 2.553 188 N HA 0.374 4.881 4.740 -0.390 0.000 0.298 188 N C -0.589 174.923 175.510 0.003 0.000 1.596 188 N CA -0.582 52.585 53.050 0.196 0.000 0.910 188 N CB -0.000 38.520 38.487 0.054 0.000 1.336 188 N HN 0.165 nan 8.380 nan 0.000 0.497 189 F N 1.296 121.364 119.950 0.196 0.000 2.421 189 F HA 0.285 4.578 4.527 -0.389 0.000 0.358 189 F C 1.590 177.487 175.800 0.162 0.000 1.115 189 F CA -0.224 57.863 58.000 0.146 0.000 1.160 189 F CB 1.190 40.267 39.000 0.129 0.000 1.123 189 F HN -0.026 nan 8.300 nan 0.000 0.508 190 K N 2.501 123.062 120.400 0.268 0.000 2.374 190 K HA 0.540 4.627 4.320 -0.390 0.000 0.202 190 K C -0.087 176.744 176.600 0.384 0.000 1.040 190 K CA 0.072 56.513 56.287 0.256 0.000 1.085 190 K CB 0.866 33.491 32.500 0.208 0.000 0.873 190 K HN 0.432 nan 8.250 nan 0.000 0.539 191 A N 1.232 124.343 122.820 0.485 0.000 2.515 191 A HA 0.734 4.820 4.320 -0.390 0.000 0.298 191 A C -1.947 176.063 177.584 0.711 0.000 1.059 191 A CA -0.629 51.754 52.037 0.577 0.000 0.698 191 A CB 1.359 20.665 19.000 0.509 0.000 1.289 191 A HN 0.181 nan 8.150 nan 0.000 0.404 192 F N 2.686 122.931 119.950 0.492 0.000 2.653 192 F HA 0.620 4.914 4.527 -0.389 0.000 0.327 192 F C -2.026 174.090 175.800 0.526 0.000 1.195 192 F CA -0.838 57.474 58.000 0.519 0.000 0.993 192 F CB 1.495 40.703 39.000 0.347 0.000 1.259 192 F HN 0.365 nan 8.300 nan 0.000 0.478 193 L N 4.278 125.839 121.223 0.564 0.000 2.346 193 L HA 0.621 4.727 4.340 -0.390 0.000 0.276 193 L C -0.323 176.812 176.870 0.441 0.000 1.006 193 L CA -0.952 54.231 54.840 0.572 0.000 0.817 193 L CB 1.648 44.046 42.059 0.564 0.000 1.272 193 L HN 0.509 nan 8.230 nan 0.000 0.421 194 S N 3.841 119.859 115.700 0.530 0.000 2.552 194 S HA 0.693 4.929 4.470 -0.390 0.000 0.314 194 S C -0.265 174.650 174.600 0.526 0.000 1.099 194 S CA -0.524 57.956 58.200 0.465 0.000 1.070 194 S CB 1.308 64.816 63.200 0.514 0.000 0.998 194 S HN 0.314 nan 8.310 nan 0.000 0.474 195 I N 4.197 124.988 120.570 0.368 0.000 2.353 195 I HA 0.459 4.395 4.170 -0.390 0.000 0.293 195 I C 0.372 176.612 176.117 0.205 0.000 0.992 195 I CA -0.246 61.262 61.300 0.347 0.000 1.268 195 I CB 0.496 38.620 38.000 0.207 0.000 1.387 195 I HN 0.587 nan 8.210 nan 0.000 0.478 196 H N 2.729 121.982 119.070 0.305 0.000 2.941 196 H HA 0.506 4.828 4.556 -0.389 0.000 0.344 196 H C -0.956 174.565 175.328 0.322 0.000 1.235 196 H CA -0.591 55.640 56.048 0.304 0.000 1.149 196 H CB 2.618 32.557 29.762 0.295 0.000 1.885 196 H HN 0.556 nan 8.280 nan 0.000 0.558 197 S N 0.415 116.413 115.700 0.497 0.000 2.541 197 S HA 0.559 4.796 4.470 -0.390 0.000 0.280 197 S C -1.629 173.275 174.600 0.507 0.000 1.112 197 S CA -0.654 57.842 58.200 0.492 0.000 0.925 197 S CB 0.751 64.273 63.200 0.537 0.000 1.067 197 S HN 0.509 nan 8.310 nan 0.000 0.479 198 Y N 1.035 121.462 120.300 0.211 0.000 2.634 198 Y HA 0.846 5.164 4.550 -0.386 0.000 0.340 198 Y C 0.635 176.538 175.900 0.006 0.000 1.058 198 Y CA -0.506 57.646 58.100 0.087 0.000 1.081 198 Y CB 1.315 39.757 38.460 -0.030 0.000 1.295 198 Y HN 0.843 nan 8.280 nan 0.000 0.487 199 S N -1.972 113.759 115.700 0.053 0.000 4.278 199 S HA -0.143 4.093 4.470 -0.390 0.000 0.102 199 S C -0.466 173.986 174.600 -0.247 0.000 0.902 199 S CA -0.123 58.018 58.200 -0.099 0.000 0.932 199 S CB -1.674 61.396 63.200 -0.217 0.000 0.606 199 S HN 0.963 nan 8.310 nan 0.000 0.761 200 Q N 1.118 120.670 119.800 -0.413 0.000 2.432 200 Q HA -0.071 4.036 4.340 -0.390 0.000 0.349 200 Q C -1.145 174.315 176.000 -0.900 0.000 1.441 200 Q CA 1.209 56.235 55.803 -1.294 0.000 0.926 200 Q CB -1.626 26.546 28.738 -0.943 0.000 1.124 200 Q HN 0.784 nan 8.270 nan 0.000 0.331 201 L N 1.323 122.273 121.223 -0.455 0.000 2.482 201 L HA 0.619 4.725 4.340 -0.390 0.000 0.263 201 L C -0.697 176.296 176.870 0.205 0.000 0.957 201 L CA -0.737 54.091 54.840 -0.019 0.000 0.836 201 L CB 1.920 43.933 42.059 -0.077 0.000 1.324 201 L HN 0.335 nan 8.230 nan 0.000 0.406 202 L N 4.123 125.485 121.223 0.232 0.000 2.295 202 L HA 0.529 4.636 4.340 -0.390 0.000 0.281 202 L C -1.497 175.476 176.870 0.171 0.000 1.018 202 L CA -0.656 54.202 54.840 0.030 0.000 0.841 202 L CB 1.377 43.360 42.059 -0.126 0.000 1.218 202 L HN 0.432 nan 8.230 nan 0.000 0.424 203 L N 5.550 126.858 121.223 0.142 0.000 2.334 203 L HA 0.557 4.663 4.340 -0.390 0.000 0.276 203 L C -0.451 176.512 176.870 0.156 0.000 1.014 203 L CA -0.450 54.430 54.840 0.066 0.000 0.815 203 L CB 1.603 43.641 42.059 -0.033 0.000 1.268 203 L HN 0.394 nan 8.230 nan 0.000 0.428 204 Y N 0.943 121.212 120.300 -0.052 0.000 2.602 204 Y HA 0.836 5.152 4.550 -0.390 0.000 0.342 204 Y C -2.666 173.078 175.900 -0.261 0.000 1.029 204 Y CA -3.737 54.184 58.100 -0.298 0.000 1.080 204 Y CB -0.063 38.095 38.460 -0.503 0.000 1.284 204 Y HN 0.418 nan 8.280 nan 0.000 0.485 205 P HA 0.037 nan 4.420 nan 0.000 0.269 205 P C -1.208 175.858 177.300 -0.390 0.000 1.211 205 P CA 0.529 63.429 63.100 -0.333 0.000 0.781 205 P CB 0.347 31.662 31.700 -0.642 0.000 0.877 206 Y N -0.965 119.168 120.300 -0.278 0.000 2.602 206 Y HA 0.525 4.840 4.550 -0.390 0.000 0.330 206 Y C 1.790 177.556 175.900 -0.224 0.000 1.114 206 Y CA -0.540 57.404 58.100 -0.260 0.000 1.182 206 Y CB 1.459 39.685 38.460 -0.390 0.000 1.305 206 Y HN 0.386 nan 8.280 nan 0.000 0.502 207 G N -0.628 108.197 108.800 0.041 0.000 2.768 207 G HA2 -0.119 3.607 3.960 -0.390 0.000 0.201 207 G HA3 -0.119 3.607 3.960 -0.390 0.000 0.201 207 G C 0.694 175.615 174.900 0.035 0.000 1.089 207 G CA 0.162 45.289 45.100 0.047 0.000 0.787 207 G HN 0.759 nan 8.290 nan 0.000 0.547 208 Y N -0.080 120.221 120.300 0.003 0.000 2.457 208 Y HA 0.605 4.920 4.550 -0.390 0.000 0.263 208 Y C 0.426 176.284 175.900 -0.070 0.000 1.164 208 Y CA -0.026 58.054 58.100 -0.033 0.000 1.274 208 Y CB 0.139 38.575 38.460 -0.041 0.000 1.097 208 Y HN 0.003 nan 8.280 nan 0.000 0.523 209 T N -0.483 113.688 114.554 -0.638 0.000 2.821 209 T HA 0.317 4.433 4.350 -0.390 0.000 0.306 209 T C 0.683 175.218 174.700 -0.274 0.000 1.313 209 T CA 0.120 61.933 62.100 -0.479 0.000 1.012 209 T CB 1.505 69.929 68.868 -0.740 0.000 1.298 209 T HN 0.226 nan 8.240 nan 0.000 0.502 210 T N -0.447 114.012 114.554 -0.160 0.000 3.039 210 T HA 0.207 4.324 4.350 -0.390 0.000 0.250 210 T C 1.062 175.737 174.700 -0.042 0.000 1.052 210 T CA 0.048 62.099 62.100 -0.082 0.000 1.125 210 T CB -0.167 68.668 68.868 -0.056 0.000 0.908 210 T HN 0.621 nan 8.240 nan 0.000 0.473 211 Q N 1.799 121.571 119.800 -0.046 0.000 2.369 211 Q HA 0.090 4.197 4.340 -0.390 0.000 0.295 211 Q C -0.663 175.399 176.000 0.103 0.000 1.075 211 Q CA 0.331 56.146 55.803 0.019 0.000 0.941 211 Q CB 0.337 29.082 28.738 0.011 0.000 1.260 211 Q HN 0.352 nan 8.270 nan 0.000 0.417 212 S N 3.328 119.074 115.700 0.075 0.000 2.472 212 S HA 0.429 4.665 4.470 -0.390 0.000 0.303 212 S C -0.007 174.573 174.600 -0.034 0.000 1.099 212 S CA -0.957 57.252 58.200 0.017 0.000 1.077 212 S CB 0.387 63.590 63.200 0.005 0.000 1.031 212 S HN 0.566 nan 8.310 nan 0.000 0.487 213 I N 3.680 124.100 120.570 -0.251 0.000 2.826 213 I HA 0.223 4.159 4.170 -0.390 0.000 0.295 213 I C -1.618 174.430 176.117 -0.115 0.000 1.213 213 I CA -1.183 59.896 61.300 -0.368 0.000 1.436 213 I CB 0.041 37.530 38.000 -0.850 0.000 1.348 213 I HN 0.409 nan 8.210 nan 0.000 0.570 214 P HA -0.233 nan 4.420 nan 0.000 0.217 214 P C 0.578 177.885 177.300 0.012 0.000 1.162 214 P CA 1.631 64.749 63.100 0.029 0.000 0.901 214 P CB -0.153 31.587 31.700 0.067 0.000 0.793 215 D N -0.595 119.823 120.400 0.030 0.000 2.346 215 D HA -0.067 4.339 4.640 -0.390 0.000 0.248 215 D C 1.704 177.948 176.300 -0.093 0.000 1.173 215 D CA 0.143 54.144 54.000 0.003 0.000 0.878 215 D CB -0.071 40.761 40.800 0.053 0.000 0.919 215 D HN 0.213 nan 8.370 nan 0.000 0.513 216 K N 1.013 121.343 120.400 -0.117 0.000 2.059 216 K HA -0.165 3.921 4.320 -0.390 0.000 0.212 216 K C 1.699 178.214 176.600 -0.140 0.000 1.050 216 K CA 1.227 57.434 56.287 -0.134 0.000 0.927 216 K CB -0.223 32.260 32.500 -0.028 0.000 0.714 216 K HN 0.064 nan 8.250 nan 0.000 0.447 217 T N 0.729 115.247 114.554 -0.060 0.000 2.708 217 T HA -0.169 3.948 4.350 -0.390 0.000 0.266 217 T C 1.807 176.483 174.700 -0.041 0.000 1.037 217 T CA 1.790 63.872 62.100 -0.029 0.000 1.146 217 T CB -0.111 68.759 68.868 0.004 0.000 0.865 217 T HN 0.462 nan 8.240 nan 0.000 0.435 218 E N 0.146 120.331 120.200 -0.024 0.000 2.047 218 E HA -0.103 4.013 4.350 -0.390 0.000 0.191 218 E C 1.999 178.594 176.600 -0.009 0.000 0.987 218 E CA 0.849 57.276 56.400 0.044 0.000 0.799 218 E CB -0.099 29.703 29.700 0.170 0.000 0.752 218 E HN 0.245 nan 8.360 nan 0.000 0.449 219 L N 1.727 122.894 121.223 -0.094 0.000 2.093 219 L HA -0.135 3.971 4.340 -0.390 0.000 0.208 219 L C 2.285 179.012 176.870 -0.239 0.000 1.085 219 L CA 1.286 56.052 54.840 -0.123 0.000 0.755 219 L CB -0.843 40.916 42.059 -0.500 0.000 0.904 219 L HN 0.269 nan 8.230 nan 0.000 0.435 220 N N -0.314 118.188 118.700 -0.331 0.000 2.039 220 N HA -0.260 4.246 4.740 -0.390 0.000 0.193 220 N C 1.956 177.455 175.510 -0.018 0.000 1.044 220 N CA 1.563 54.585 53.050 -0.048 0.000 0.847 220 N CB 0.113 38.653 38.487 0.089 0.000 1.030 220 N HN 0.297 nan 8.380 nan 0.000 0.422 221 Q N 1.103 120.863 119.800 -0.067 0.000 2.050 221 Q HA -0.055 4.051 4.340 -0.390 0.000 0.202 221 Q C 2.060 177.923 176.000 -0.227 0.000 0.980 221 Q CA 1.341 57.073 55.803 -0.119 0.000 0.840 221 Q CB -0.823 27.863 28.738 -0.087 0.000 0.898 221 Q HN 0.206 nan 8.270 nan 0.000 0.424 222 V N 0.439 120.190 119.914 -0.272 0.000 2.392 222 V HA -0.271 3.615 4.120 -0.390 0.000 0.249 222 V C 2.109 177.972 176.094 -0.385 0.000 1.059 222 V CA 1.972 64.029 62.300 -0.406 0.000 1.051 222 V CB -0.936 30.549 31.823 -0.563 0.000 0.658 222 V HN 0.536 nan 8.190 nan 0.000 0.455 223 A N -0.404 122.244 122.820 -0.286 0.000 1.908 223 A HA -0.302 3.784 4.320 -0.390 0.000 0.218 223 A C 2.227 179.402 177.584 -0.683 0.000 1.181 223 A CA 2.381 54.219 52.037 -0.331 0.000 0.627 223 A CB -0.584 18.510 19.000 0.157 0.000 0.818 223 A HN 0.599 nan 8.150 nan 0.000 0.445 224 K N -0.148 119.834 120.400 -0.697 0.000 1.991 224 K HA -0.125 3.961 4.320 -0.390 0.000 0.212 224 K C 2.285 178.616 176.600 -0.448 0.000 1.049 224 K CA 1.903 57.733 56.287 -0.763 0.000 0.932 224 K CB -0.377 31.927 32.500 -0.328 0.000 0.717 224 K HN 0.354 nan 8.250 nan 0.000 0.441 225 S N 0.133 115.639 115.700 -0.323 0.000 2.365 225 S HA -0.202 4.034 4.470 -0.390 0.000 0.225 225 S C 2.007 176.468 174.600 -0.232 0.000 1.039 225 S CA 1.400 59.458 58.200 -0.237 0.000 1.033 225 S CB -0.496 62.565 63.200 -0.231 0.000 0.887 225 S HN 0.559 nan 8.310 nan 0.000 0.447 226 A N 0.468 123.116 122.820 -0.286 0.000 1.930 226 A HA 0.009 4.095 4.320 -0.390 0.000 0.217 226 A C 2.292 179.747 177.584 -0.216 0.000 1.175 226 A CA 1.160 53.049 52.037 -0.246 0.000 0.627 226 A CB -0.704 18.116 19.000 -0.298 0.000 0.815 226 A HN 0.349 nan 8.150 nan 0.000 0.443 227 V N -0.276 119.486 119.914 -0.254 0.000 2.515 227 V HA -0.191 3.695 4.120 -0.390 0.000 0.250 227 V C 2.966 178.985 176.094 -0.125 0.000 1.058 227 V CA 1.609 63.799 62.300 -0.183 0.000 1.064 227 V CB -0.796 30.953 31.823 -0.123 0.000 0.675 227 V HN 0.618 nan 8.190 nan 0.000 0.461 228 A N 0.095 122.838 122.820 -0.129 0.000 1.865 228 A HA -0.169 3.917 4.320 -0.390 0.000 0.217 228 A C 2.403 179.941 177.584 -0.076 0.000 1.191 228 A CA 2.172 54.159 52.037 -0.082 0.000 0.623 228 A CB -0.868 18.078 19.000 -0.089 0.000 0.826 228 A HN 0.589 nan 8.150 nan 0.000 0.444 229 A N -0.579 122.180 122.820 -0.102 0.000 2.015 229 A HA 0.038 4.124 4.320 -0.390 0.000 0.219 229 A C 2.150 179.685 177.584 -0.083 0.000 1.163 229 A CA 1.395 53.376 52.037 -0.094 0.000 0.646 229 A CB -0.537 18.393 19.000 -0.117 0.000 0.806 229 A HN 0.816 nan 8.150 nan 0.000 0.448 230 L N -1.375 119.788 121.223 -0.100 0.000 2.313 230 L HA 0.085 4.191 4.340 -0.390 0.000 0.214 230 L C 1.980 178.830 176.870 -0.034 0.000 1.119 230 L CA 1.528 56.314 54.840 -0.090 0.000 0.809 230 L CB -0.162 41.772 42.059 -0.209 0.000 0.933 230 L HN 0.320 nan 8.230 nan 0.000 0.449 231 K N -0.440 119.942 120.400 -0.031 0.000 2.444 231 K HA -0.042 4.044 4.320 -0.390 0.000 0.193 231 K C 1.956 178.558 176.600 0.004 0.000 1.024 231 K CA 0.776 57.076 56.287 0.021 0.000 1.077 231 K CB 0.200 32.718 32.500 0.029 0.000 0.833 231 K HN 0.469 nan 8.250 nan 0.000 0.517 232 S N -0.316 115.364 115.700 -0.032 0.000 2.478 232 S HA 0.042 4.278 4.470 -0.390 0.000 0.222 232 S C 1.699 176.232 174.600 -0.112 0.000 1.008 232 S CA 0.002 58.168 58.200 -0.057 0.000 0.928 232 S CB 0.102 63.267 63.200 -0.058 0.000 0.781 232 S HN 0.313 nan 8.310 nan 0.000 0.518 233 L N -1.246 119.878 121.223 -0.166 0.000 2.262 233 L HA 0.314 4.420 4.340 -0.390 0.000 0.197 233 L C 1.301 177.735 176.870 -0.726 0.000 1.073 233 L CA 0.894 55.470 54.840 -0.439 0.000 0.800 233 L CB 0.097 41.955 42.059 -0.334 0.000 0.987 233 L HN 0.368 nan 8.230 nan 0.000 0.470 234 Y N -1.478 118.837 120.300 0.026 0.000 2.527 234 Y HA 0.336 4.655 4.550 -0.385 0.000 0.247 234 Y C 1.347 177.271 175.900 0.042 0.000 1.138 234 Y CA 0.332 58.451 58.100 0.032 0.000 1.228 234 Y CB 0.995 39.474 38.460 0.033 0.000 1.252 234 Y HN 0.199 nan 8.280 nan 0.000 0.531 235 G N 0.949 109.825 108.800 0.127 0.000 2.136 235 G HA2 -0.278 3.448 3.960 -0.390 0.000 0.242 235 G HA3 -0.278 3.448 3.960 -0.390 0.000 0.242 235 G C 0.063 175.052 174.900 0.148 0.000 0.989 235 G CA 0.333 45.499 45.100 0.110 0.000 0.682 235 G HN 0.216 nan 8.290 nan 0.000 0.522 236 T N 1.558 116.229 114.554 0.195 0.000 2.853 236 T HA 0.475 4.592 4.350 -0.390 0.000 0.298 236 T C 0.798 175.667 174.700 0.281 0.000 0.978 236 T CA 0.754 63.002 62.100 0.245 0.000 1.152 236 T CB 1.203 70.264 68.868 0.322 0.000 0.914 236 T HN 1.205 nan 8.240 nan 0.000 0.539 237 S N 3.741 119.604 115.700 0.272 0.000 2.451 237 S HA 0.629 4.865 4.470 -0.390 0.000 0.301 237 S C -1.071 173.745 174.600 0.360 0.000 1.116 237 S CA -0.776 57.589 58.200 0.274 0.000 1.093 237 S CB 0.570 63.868 63.200 0.163 0.000 1.017 237 S HN 0.506 nan 8.310 nan 0.000 0.482 238 Y N 1.580 121.945 120.300 0.109 0.000 2.631 238 Y HA 0.684 5.000 4.550 -0.391 0.000 0.328 238 Y C 0.260 176.232 175.900 0.122 0.000 1.118 238 Y CA -1.332 56.839 58.100 0.119 0.000 1.206 238 Y CB 1.540 40.085 38.460 0.141 0.000 1.337 238 Y HN 0.677 nan 8.280 nan 0.000 0.515 239 K N 0.456 120.976 120.400 0.200 0.000 2.385 239 K HA 0.554 4.641 4.320 -0.390 0.000 0.248 239 K C -1.837 174.857 176.600 0.157 0.000 0.955 239 K CA -0.699 55.650 56.287 0.103 0.000 0.816 239 K CB 2.285 34.763 32.500 -0.036 0.000 1.250 239 K HN 0.505 nan 8.250 nan 0.000 0.434 240 Y N -1.965 118.372 120.300 0.061 0.000 2.588 240 Y HA 0.875 5.190 4.550 -0.391 0.000 0.343 240 Y C -0.103 175.821 175.900 0.040 0.000 1.065 240 Y CA -1.045 57.098 58.100 0.073 0.000 1.038 240 Y CB 1.864 40.402 38.460 0.130 0.000 1.297 240 Y HN 0.731 nan 8.280 nan 0.000 0.467 241 G N 0.385 109.157 108.800 -0.047 0.000 2.369 241 G HA2 0.407 4.133 3.960 -0.390 0.000 0.293 241 G HA3 0.407 4.133 3.960 -0.390 0.000 0.293 241 G C -1.176 173.229 174.900 -0.825 0.000 1.301 241 G CA -0.606 44.288 45.100 -0.345 0.000 0.913 241 G HN 1.323 nan 8.290 nan 0.000 0.540 242 S N -0.948 114.201 115.700 -0.919 0.000 2.580 242 S HA 0.427 4.663 4.470 -0.390 0.000 0.266 242 S C 1.608 175.959 174.600 -0.415 0.000 1.354 242 S CA 0.271 58.008 58.200 -0.772 0.000 1.008 242 S CB 0.909 63.822 63.200 -0.478 0.000 0.898 242 S HN 0.703 nan 8.310 nan 0.000 0.555 243 I N 0.642 121.032 120.570 -0.300 0.000 2.193 243 I HA -0.071 3.865 4.170 -0.390 0.000 0.240 243 I C 2.456 178.468 176.117 -0.175 0.000 1.084 243 I CA 1.073 62.248 61.300 -0.209 0.000 1.365 243 I CB -0.420 37.503 38.000 -0.128 0.000 1.064 243 I HN 0.710 nan 8.210 nan 0.000 0.410 244 I N 0.285 120.775 120.570 -0.134 0.000 2.248 244 I HA -0.356 3.580 4.170 -0.390 0.000 0.248 244 I C 2.443 178.498 176.117 -0.103 0.000 1.107 244 I CA 1.723 62.969 61.300 -0.089 0.000 1.373 244 I CB -0.121 37.827 38.000 -0.088 0.000 1.055 244 I HN 0.198 nan 8.210 nan 0.000 0.418 245 T N -1.034 113.433 114.554 -0.145 0.000 2.812 245 T HA -0.119 3.997 4.350 -0.390 0.000 0.264 245 T C 1.699 176.310 174.700 -0.148 0.000 1.042 245 T CA 1.958 63.973 62.100 -0.142 0.000 1.140 245 T CB -0.191 68.578 68.868 -0.165 0.000 0.870 245 T HN 0.657 nan 8.240 nan 0.000 0.445 246 T N -1.654 112.789 114.554 -0.185 0.000 2.971 246 T HA 0.360 4.476 4.350 -0.390 0.000 0.252 246 T C 1.567 176.140 174.700 -0.211 0.000 1.022 246 T CA -0.135 61.854 62.100 -0.185 0.000 0.980 246 T CB -0.017 68.732 68.868 -0.199 0.000 1.044 246 T HN 0.371 nan 8.240 nan 0.000 0.501 247 I N -0.857 119.546 120.570 -0.280 0.000 3.809 247 I HA 0.432 4.368 4.170 -0.390 0.000 0.245 247 I C -0.201 175.746 176.117 -0.283 0.000 1.119 247 I CA -0.956 60.086 61.300 -0.429 0.000 1.597 247 I CB 0.573 38.007 38.000 -0.943 0.000 1.605 247 I HN 0.273 nan 8.210 nan 0.000 0.441 248 Y N 0.224 120.489 120.300 -0.059 0.000 2.620 248 Y HA 0.439 4.754 4.550 -0.392 0.000 0.331 248 Y C -0.608 175.270 175.900 -0.037 0.000 1.173 248 Y CA -1.421 56.651 58.100 -0.045 0.000 1.076 248 Y CB 0.504 38.943 38.460 -0.036 0.000 1.336 248 Y HN 0.141 nan 8.280 nan 0.000 0.459 249 Q N 2.248 122.155 119.800 0.178 0.000 2.300 249 Q HA 0.549 4.656 4.340 -0.390 0.000 0.280 249 Q C -0.866 175.243 176.000 0.181 0.000 1.033 249 Q CA 0.538 56.410 55.803 0.114 0.000 0.903 249 Q CB 0.868 29.642 28.738 0.060 0.000 1.195 249 Q HN 0.919 nan 8.270 nan 0.000 0.386 250 A N 4.014 126.937 122.820 0.173 0.000 2.815 250 A HA 0.411 4.497 4.320 -0.390 0.000 0.318 250 A C -0.262 177.430 177.584 0.180 0.000 1.186 250 A CA -0.302 51.846 52.037 0.184 0.000 0.754 250 A CB 0.519 19.671 19.000 0.253 0.000 1.151 250 A HN 0.894 nan 8.150 nan 0.000 0.452 251 S N 1.320 117.110 115.700 0.150 0.000 2.580 251 S HA 0.438 4.675 4.470 -0.390 0.000 0.266 251 S C 1.196 175.859 174.600 0.106 0.000 1.354 251 S CA 0.786 59.079 58.200 0.156 0.000 1.008 251 S CB 0.575 63.784 63.200 0.016 0.000 0.898 251 S HN 2.466 nan 8.310 nan 0.000 0.555 252 G N 0.793 109.638 108.800 0.075 0.000 2.283 252 G HA2 -0.042 3.685 3.960 -0.390 0.000 0.280 252 G HA3 -0.042 3.685 3.960 -0.390 0.000 0.280 252 G C 0.468 175.519 174.900 0.252 0.000 1.029 252 G CA 0.196 45.403 45.100 0.178 0.000 0.840 252 G HN 1.352 nan 8.290 nan 0.000 0.505 253 G N -1.455 107.464 108.800 0.198 0.000 2.502 253 G HA2 0.548 4.274 3.960 -0.390 0.000 0.305 253 G HA3 0.548 4.274 3.960 -0.390 0.000 0.305 253 G C 1.061 175.899 174.900 -0.104 0.000 1.190 253 G CA 0.843 45.997 45.100 0.089 0.000 0.933 253 G HN 0.652 nan 8.290 nan 0.000 0.503 254 S N -0.418 115.021 115.700 -0.434 0.000 2.382 254 S HA -0.134 4.102 4.470 -0.390 0.000 0.228 254 S C 2.348 176.686 174.600 -0.436 0.000 1.027 254 S CA 0.948 58.560 58.200 -0.979 0.000 0.991 254 S CB -0.271 62.545 63.200 -0.640 0.000 0.823 254 S HN 0.391 nan 8.310 nan 0.000 0.469 255 I N 1.763 122.272 120.570 -0.102 0.000 2.333 255 I HA -0.029 3.907 4.170 -0.390 0.000 0.246 255 I C 1.874 178.041 176.117 0.084 0.000 1.106 255 I CA 1.022 62.339 61.300 0.028 0.000 1.411 255 I CB -0.668 37.402 38.000 0.116 0.000 1.082 255 I HN 0.173 nan 8.210 nan 0.000 0.420 256 D N -0.666 119.836 120.400 0.171 0.000 2.103 256 D HA -0.288 4.119 4.640 -0.390 0.000 0.190 256 D C 1.860 178.360 176.300 0.332 0.000 0.997 256 D CA 1.446 55.666 54.000 0.367 0.000 0.833 256 D CB -0.515 40.547 40.800 0.437 0.000 0.961 256 D HN 0.459 nan 8.370 nan 0.000 0.447 257 W N 1.709 123.035 121.300 0.043 0.000 2.355 257 W HA -0.240 4.187 4.660 -0.389 0.000 0.309 257 W C 2.658 179.130 176.519 -0.077 0.000 1.206 257 W CA 2.977 60.334 57.345 0.020 0.000 1.284 257 W CB -0.542 28.979 29.460 0.101 0.000 1.145 257 W HN 0.044 nan 8.180 nan 0.000 0.502 258 S N -0.981 114.458 115.700 -0.436 0.000 2.382 258 S HA -0.326 3.910 4.470 -0.390 0.000 0.228 258 S C 1.884 176.163 174.600 -0.535 0.000 1.027 258 S CA 1.297 58.947 58.200 -0.917 0.000 0.991 258 S CB -1.558 61.061 63.200 -0.969 0.000 0.823 258 S HN 0.517 nan 8.310 nan 0.000 0.469 259 Y N 3.526 123.635 120.300 -0.319 0.000 2.128 259 Y HA -0.135 4.181 4.550 -0.390 0.000 0.284 259 Y C 2.133 177.921 175.900 -0.187 0.000 1.154 259 Y CA 2.142 60.118 58.100 -0.207 0.000 1.149 259 Y CB -0.530 37.839 38.460 -0.151 0.000 0.976 259 Y HN 0.268 nan 8.280 nan 0.000 0.505 260 N N -0.230 118.424 118.700 -0.077 0.000 2.459 260 N HA -0.127 4.379 4.740 -0.390 0.000 0.181 260 N C 1.491 176.841 175.510 -0.266 0.000 1.046 260 N CA 0.776 53.785 53.050 -0.067 0.000 0.904 260 N CB -0.197 38.342 38.487 0.087 0.000 0.964 260 N HN 0.473 nan 8.380 nan 0.000 0.444 261 Q N -0.251 119.271 119.800 -0.463 0.000 2.230 261 Q HA 0.063 4.169 4.340 -0.390 0.000 0.202 261 Q C 1.112 176.906 176.000 -0.343 0.000 0.963 261 Q CA 0.825 56.343 55.803 -0.475 0.000 0.866 261 Q CB -0.008 28.249 28.738 -0.803 0.000 0.931 261 Q HN 0.512 nan 8.270 nan 0.000 0.452 262 G N 0.210 108.774 108.800 -0.394 0.000 2.159 262 G HA2 -0.183 3.543 3.960 -0.390 0.000 0.170 262 G HA3 -0.183 3.543 3.960 -0.390 0.000 0.170 262 G C 0.048 174.747 174.900 -0.335 0.000 1.007 262 G CA -0.196 44.684 45.100 -0.366 0.000 0.672 262 G HN 0.267 nan 8.290 nan 0.000 0.507 263 I N 1.884 122.261 120.570 -0.322 0.000 2.278 263 I HA 0.134 4.070 4.170 -0.390 0.000 0.300 263 I C 1.802 177.779 176.117 -0.234 0.000 1.174 263 I CA -0.122 61.089 61.300 -0.148 0.000 1.347 263 I CB 0.690 38.674 38.000 -0.026 0.000 1.473 263 I HN 0.097 nan 8.210 nan 0.000 0.595 264 K N 4.544 124.745 120.400 -0.331 0.000 2.001 264 K HA -0.169 3.917 4.320 -0.390 0.000 0.214 264 K C 0.193 176.591 176.600 -0.338 0.000 1.050 264 K CA 1.701 57.704 56.287 -0.475 0.000 0.934 264 K CB -0.015 32.069 32.500 -0.693 0.000 0.718 264 K HN 0.445 nan 8.250 nan 0.000 0.443 265 Y N 1.224 121.653 120.300 0.214 0.000 2.636 265 Y HA 0.111 4.427 4.550 -0.390 0.000 0.334 265 Y C -0.327 175.826 175.900 0.420 0.000 1.286 265 Y CA -0.578 57.746 58.100 0.373 0.000 1.688 265 Y CB 0.466 39.211 38.460 0.474 0.000 1.662 265 Y HN -0.149 nan 8.280 nan 0.000 0.465 266 S N 3.227 119.073 115.700 0.243 0.000 2.498 266 S HA 0.575 4.812 4.470 -0.390 0.000 0.324 266 S C -0.880 173.706 174.600 -0.022 0.000 1.071 266 S CA -0.582 57.784 58.200 0.277 0.000 1.113 266 S CB 0.239 63.551 63.200 0.188 0.000 0.976 266 S HN 0.317 nan 8.310 nan 0.000 0.462 267 F N 0.955 121.130 119.950 0.374 0.000 2.565 267 F HA 0.497 4.790 4.527 -0.391 0.000 0.313 267 F C 0.530 176.519 175.800 0.315 0.000 1.091 267 F CA -0.627 57.548 58.000 0.293 0.000 0.915 267 F CB 2.228 41.371 39.000 0.240 0.000 1.208 267 F HN 0.222 nan 8.300 nan 0.000 0.453 268 T N 3.007 117.800 114.554 0.398 0.000 2.807 268 T HA 0.512 4.628 4.350 -0.390 0.000 0.279 268 T C -1.038 173.814 174.700 0.253 0.000 0.993 268 T CA -0.424 61.895 62.100 0.364 0.000 0.970 268 T CB 0.506 69.513 68.868 0.231 0.000 0.950 268 T HN 0.188 nan 8.240 nan 0.000 0.441 269 F N 2.157 122.320 119.950 0.354 0.000 2.420 269 F HA 0.479 4.772 4.527 -0.390 0.000 0.342 269 F C 0.737 176.731 175.800 0.322 0.000 1.113 269 F CA -0.828 57.382 58.000 0.350 0.000 1.059 269 F CB 1.369 40.575 39.000 0.343 0.000 1.128 269 F HN 0.297 nan 8.300 nan 0.000 0.475 270 E N 3.641 124.086 120.200 0.408 0.000 2.073 270 E HA 0.358 4.474 4.350 -0.390 0.000 0.269 270 E C -0.701 176.080 176.600 0.301 0.000 0.917 270 E CA -0.494 56.080 56.400 0.289 0.000 0.757 270 E CB 0.628 30.374 29.700 0.076 0.000 1.111 270 E HN 0.278 nan 8.360 nan 0.000 0.410 271 L N 1.632 123.065 121.223 0.351 0.000 2.682 271 L HA 0.413 4.519 4.340 -0.390 0.000 0.209 271 L C 1.415 178.429 176.870 0.239 0.000 1.195 271 L CA -0.213 54.833 54.840 0.344 0.000 0.869 271 L CB -0.280 41.962 42.059 0.305 0.000 1.599 271 L HN 0.504 nan 8.230 nan 0.000 0.518 272 R N 0.162 120.802 120.500 0.234 0.000 2.905 272 R HA -0.045 4.061 4.340 -0.390 0.000 0.273 272 R C 0.425 176.847 176.300 0.203 0.000 1.033 272 R CA -0.171 56.033 56.100 0.172 0.000 1.182 272 R CB 0.107 30.492 30.300 0.142 0.000 1.097 272 R HN 0.595 nan 8.270 nan 0.000 0.504 273 D N -0.630 119.851 120.400 0.135 0.000 1.998 273 D HA -0.111 4.295 4.640 -0.390 0.000 0.237 273 D C 0.652 177.060 176.300 0.179 0.000 1.289 273 D CA 1.436 55.484 54.000 0.080 0.000 0.939 273 D CB 0.510 41.235 40.800 -0.126 0.000 1.437 273 D HN 0.636 nan 8.370 nan 0.000 0.544 274 T N -3.532 111.111 114.554 0.148 0.000 3.004 274 T HA 0.452 4.569 4.350 -0.390 0.000 0.266 274 T C 1.065 175.891 174.700 0.210 0.000 0.986 274 T CA 0.340 62.538 62.100 0.164 0.000 0.902 274 T CB 1.298 70.199 68.868 0.055 0.000 1.118 274 T HN 0.609 nan 8.240 nan 0.000 0.522 275 G N 1.458 110.264 108.800 0.010 0.000 2.551 275 G HA2 -0.172 3.554 3.960 -0.390 0.000 0.186 275 G HA3 -0.172 3.554 3.960 -0.390 0.000 0.186 275 G C 1.099 175.845 174.900 -0.256 0.000 1.002 275 G CA 0.027 45.034 45.100 -0.156 0.000 0.723 275 G HN 0.286 nan 8.290 nan 0.000 0.481 276 R N -0.788 119.583 120.500 -0.215 0.000 2.083 276 R HA -0.042 4.064 4.340 -0.390 0.000 0.237 276 R C 1.881 177.843 176.300 -0.564 0.000 1.137 276 R CA 2.108 58.011 56.100 -0.330 0.000 0.951 276 R CB -0.220 29.885 30.300 -0.325 0.000 0.851 276 R HN 0.534 nan 8.270 nan 0.000 0.434 277 Y N -1.365 118.793 120.300 -0.237 0.000 2.559 277 Y HA 0.204 4.516 4.550 -0.396 0.000 0.279 277 Y C 1.843 177.456 175.900 -0.479 0.000 1.117 277 Y CA 0.443 58.386 58.100 -0.262 0.000 1.263 277 Y CB -0.280 38.079 38.460 -0.168 0.000 1.230 277 Y HN 0.257 nan 8.280 nan 0.000 0.528 278 G N 1.386 109.751 108.800 -0.725 0.000 2.698 278 G HA2 -0.413 3.313 3.960 -0.390 0.000 0.337 278 G HA3 -0.413 3.313 3.960 -0.390 0.000 0.337 278 G C 0.847 175.239 174.900 -0.847 0.000 1.286 278 G CA 1.196 45.255 45.100 -1.735 0.000 1.000 278 G HN 0.248 nan 8.290 nan 0.000 0.547 279 F N -0.135 119.649 119.950 -0.277 0.000 2.546 279 F HA 0.265 4.549 4.527 -0.405 0.000 0.298 279 F C 1.945 177.650 175.800 -0.157 0.000 1.120 279 F CA 0.695 58.650 58.000 -0.074 0.000 1.456 279 F CB -0.196 38.795 39.000 -0.015 0.000 1.088 279 F HN 0.067 nan 8.300 nan 0.000 0.572 280 L N 0.490 121.684 121.223 -0.048 0.000 3.108 280 L HA 0.213 4.319 4.340 -0.390 0.000 0.251 280 L C 0.162 177.017 176.870 -0.025 0.000 1.315 280 L CA -0.122 54.661 54.840 -0.095 0.000 1.048 280 L CB -0.177 41.833 42.059 -0.083 0.000 1.432 280 L HN 0.001 nan 8.230 nan 0.000 0.543 281 L N 2.570 123.793 121.223 -0.000 0.000 2.660 281 L HA 0.076 4.182 4.340 -0.390 0.000 0.272 281 L C -1.807 175.054 176.870 -0.015 0.000 1.194 281 L CA -0.807 54.037 54.840 0.007 0.000 0.945 281 L CB 0.690 42.820 42.059 0.119 0.000 1.212 281 L HN 0.152 nan 8.230 nan 0.000 0.490 282 P HA -0.015 nan 4.420 nan 0.000 0.267 282 P C 0.264 177.590 177.300 0.043 0.000 1.200 282 P CA 0.121 63.126 63.100 -0.158 0.000 0.772 282 P CB 0.726 32.158 31.700 -0.446 0.000 0.855 283 A N 2.583 125.481 122.820 0.130 0.000 1.978 283 A HA -0.195 3.891 4.320 -0.390 0.000 0.220 283 A C 2.012 179.529 177.584 -0.112 0.000 1.170 283 A CA 2.187 54.213 52.037 -0.019 0.000 0.636 283 A CB -1.672 17.313 19.000 -0.025 0.000 0.810 283 A HN 0.615 nan 8.150 nan 0.000 0.448 284 S N -0.674 114.972 115.700 -0.089 0.000 2.500 284 S HA -0.165 4.072 4.470 -0.390 0.000 0.239 284 S C 1.438 175.963 174.600 -0.125 0.000 0.989 284 S CA 1.243 59.384 58.200 -0.099 0.000 0.951 284 S CB -0.313 62.831 63.200 -0.093 0.000 0.759 284 S HN 0.717 nan 8.310 nan 0.000 0.523 285 Q N -0.197 119.527 119.800 -0.127 0.000 2.280 285 Q HA 0.374 4.480 4.340 -0.390 0.000 0.201 285 Q C 1.239 177.152 176.000 -0.145 0.000 0.890 285 Q CA -0.092 55.630 55.803 -0.136 0.000 0.947 285 Q CB -0.013 28.663 28.738 -0.103 0.000 1.081 285 Q HN 0.630 nan 8.270 nan 0.000 0.502 286 I N -0.393 120.072 120.570 -0.174 0.000 2.296 286 I HA -0.193 3.743 4.170 -0.390 0.000 0.242 286 I C 1.552 177.497 176.117 -0.286 0.000 1.087 286 I CA 0.544 61.718 61.300 -0.210 0.000 1.393 286 I CB -0.007 37.840 38.000 -0.255 0.000 1.093 286 I HN 0.166 nan 8.210 nan 0.000 0.421 287 I N 1.052 121.474 120.570 -0.246 0.000 2.127 287 I HA -0.145 3.791 4.170 -0.390 0.000 0.241 287 I C -0.285 175.600 176.117 -0.386 0.000 1.075 287 I CA 1.594 62.705 61.300 -0.316 0.000 1.334 287 I CB -2.550 35.407 38.000 -0.071 0.000 1.040 287 I HN 0.067 nan 8.210 nan 0.000 0.405 288 P HA -0.174 nan 4.420 nan 0.000 0.214 288 P C 1.808 178.944 177.300 -0.274 0.000 1.172 288 P CA 2.396 65.219 63.100 -0.461 0.000 0.925 288 P CB -0.328 30.966 31.700 -0.676 0.000 0.793 289 T N -0.355 114.058 114.554 -0.235 0.000 2.624 289 T HA -0.274 3.843 4.350 -0.390 0.000 0.268 289 T C 1.873 176.452 174.700 -0.201 0.000 1.041 289 T CA 2.124 64.149 62.100 -0.126 0.000 1.159 289 T CB -1.254 67.566 68.868 -0.081 0.000 0.863 289 T HN 0.116 nan 8.240 nan 0.000 0.434 290 A N 1.238 123.793 122.820 -0.442 0.000 1.883 290 A HA -0.210 3.877 4.320 -0.390 0.000 0.217 290 A C 2.325 179.518 177.584 -0.651 0.000 1.186 290 A CA 1.946 53.556 52.037 -0.711 0.000 0.624 290 A CB -0.832 17.402 19.000 -1.277 0.000 0.822 290 A HN 0.590 nan 8.150 nan 0.000 0.444 291 Q N -0.249 119.107 119.800 -0.739 0.000 2.096 291 Q HA -0.229 3.878 4.340 -0.390 0.000 0.204 291 Q C 2.034 178.104 176.000 0.115 0.000 0.982 291 Q CA 1.946 57.625 55.803 -0.207 0.000 0.850 291 Q CB -0.243 28.539 28.738 0.073 0.000 0.901 291 Q HN 0.913 nan 8.270 nan 0.000 0.422 292 E N -0.197 120.074 120.200 0.119 0.000 2.028 292 E HA -0.146 3.970 4.350 -0.390 0.000 0.190 292 E C 2.001 178.655 176.600 0.090 0.000 0.984 292 E CA 1.489 57.968 56.400 0.133 0.000 0.800 292 E CB -0.527 29.274 29.700 0.168 0.000 0.758 292 E HN 0.095 nan 8.360 nan 0.000 0.448 293 T N -0.390 114.221 114.554 0.094 0.000 2.897 293 T HA -0.188 3.928 4.350 -0.390 0.000 0.271 293 T C 1.097 175.906 174.700 0.182 0.000 1.084 293 T CA 1.294 63.441 62.100 0.078 0.000 1.123 293 T CB -0.335 68.563 68.868 0.049 0.000 0.865 293 T HN 0.423 nan 8.240 nan 0.000 0.496 294 W N 0.450 121.843 121.300 0.155 0.000 2.443 294 W HA 0.172 4.598 4.660 -0.391 0.000 0.296 294 W C 1.586 178.062 176.519 -0.071 0.000 1.202 294 W CA -0.001 57.326 57.345 -0.029 0.000 1.312 294 W CB -0.522 28.985 29.460 0.078 0.000 1.120 294 W HN 0.168 nan 8.180 nan 0.000 0.536 295 L N 0.759 121.948 121.223 -0.058 0.000 2.129 295 L HA -0.085 4.021 4.340 -0.390 0.000 0.212 295 L C 2.508 179.230 176.870 -0.246 0.000 1.087 295 L CA 2.230 56.955 54.840 -0.192 0.000 0.757 295 L CB -1.606 40.422 42.059 -0.052 0.000 0.896 295 L HN 0.170 nan 8.230 nan 0.000 0.434 296 G N -1.996 106.707 108.800 -0.163 0.000 2.408 296 G HA2 -0.087 3.639 3.960 -0.390 0.000 0.215 296 G HA3 -0.087 3.639 3.960 -0.390 0.000 0.215 296 G C 1.573 176.426 174.900 -0.079 0.000 1.156 296 G CA 0.712 45.771 45.100 -0.068 0.000 0.793 296 G HN 0.264 nan 8.290 nan 0.000 0.535 297 V N 0.921 120.682 119.914 -0.255 0.000 2.667 297 V HA 0.031 3.917 4.120 -0.390 0.000 0.252 297 V C 2.614 178.508 176.094 -0.333 0.000 1.065 297 V CA 0.652 62.811 62.300 -0.235 0.000 1.083 297 V CB -0.132 31.523 31.823 -0.281 0.000 0.692 297 V HN 0.276 nan 8.190 nan 0.000 0.468 298 L N 0.052 120.914 121.223 -0.603 0.000 2.056 298 L HA -0.166 3.940 4.340 -0.390 0.000 0.207 298 L C 2.505 179.174 176.870 -0.334 0.000 1.078 298 L CA 2.197 56.654 54.840 -0.639 0.000 0.749 298 L CB -0.734 40.742 42.059 -0.972 0.000 0.901 298 L HN 0.388 nan 8.230 nan 0.000 0.433 299 T N 0.303 114.687 114.554 -0.283 0.000 2.746 299 T HA -0.175 3.942 4.350 -0.390 0.000 0.267 299 T C 1.875 176.471 174.700 -0.174 0.000 1.039 299 T CA 1.481 63.459 62.100 -0.204 0.000 1.142 299 T CB -0.170 68.580 68.868 -0.198 0.000 0.866 299 T HN 0.250 nan 8.240 nan 0.000 0.444 300 I N 0.626 121.091 120.570 -0.175 0.000 2.546 300 I HA -0.087 3.849 4.170 -0.390 0.000 0.255 300 I C 2.352 178.415 176.117 -0.091 0.000 1.163 300 I CA 0.951 62.157 61.300 -0.158 0.000 1.457 300 I CB -0.322 37.590 38.000 -0.147 0.000 1.092 300 I HN 0.258 nan 8.210 nan 0.000 0.434 301 M N -0.245 119.305 119.600 -0.083 0.000 2.123 301 M HA -0.149 4.097 4.480 -0.390 0.000 0.263 301 M C 2.151 178.409 176.300 -0.069 0.000 1.069 301 M CA 1.698 56.968 55.300 -0.051 0.000 1.133 301 M CB -0.582 31.989 32.600 -0.048 0.000 1.356 301 M HN 0.059 nan 8.290 nan 0.000 0.415 302 E N -0.181 119.968 120.200 -0.085 0.000 2.070 302 E HA -0.258 3.858 4.350 -0.390 0.000 0.197 302 E C 1.922 178.471 176.600 -0.085 0.000 1.004 302 E CA 1.661 58.015 56.400 -0.076 0.000 0.805 302 E CB -0.265 29.390 29.700 -0.075 0.000 0.744 302 E HN 0.444 nan 8.360 nan 0.000 0.451 303 H N -0.170 118.787 119.070 -0.189 0.000 2.319 303 H HA -0.092 4.230 4.556 -0.390 0.000 0.299 303 H C 1.951 177.107 175.328 -0.287 0.000 1.092 303 H CA 2.119 58.016 56.048 -0.252 0.000 1.302 303 H CB -0.256 29.290 29.762 -0.360 0.000 1.373 303 H HN 0.057 nan 8.280 nan 0.000 0.497 304 T N -0.694 113.709 114.554 -0.252 0.000 2.833 304 T HA -0.146 3.970 4.350 -0.390 0.000 0.269 304 T C 2.165 176.821 174.700 -0.074 0.000 1.054 304 T CA 1.232 63.232 62.100 -0.166 0.000 1.135 304 T CB -0.519 68.356 68.868 0.010 0.000 0.869 304 T HN 0.186 nan 8.240 nan 0.000 0.466 305 V N 1.856 121.717 119.914 -0.088 0.000 2.446 305 V HA -0.061 3.826 4.120 -0.390 0.000 0.244 305 V C 2.041 178.083 176.094 -0.086 0.000 1.039 305 V CA 1.290 63.553 62.300 -0.062 0.000 1.045 305 V CB -0.463 31.329 31.823 -0.051 0.000 0.681 305 V HN 0.346 nan 8.190 nan 0.000 0.459 306 N N 1.878 120.497 118.700 -0.135 0.000 2.417 306 N HA -0.088 4.418 4.740 -0.390 0.000 0.187 306 N C 0.415 175.829 175.510 -0.161 0.000 1.027 306 N CA 1.328 54.286 53.050 -0.153 0.000 0.891 306 N CB -0.345 38.015 38.487 -0.212 0.000 0.956 306 N HN 0.884 nan 8.380 nan 0.000 0.442 307 N N 0.000 118.602 118.700 -0.164 0.000 1.763 307 N HA 0.000 4.506 4.740 -0.390 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 307 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667