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 2a9v_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXLKIYVVDN GGQWTHREWR VLRELGVDTK IVPNDIDSSE LDGLDGLVLS DATA SEQUENCE GGAPNIDEEL DKLGSVGKYI DDHNYPILGI CVGAQFIALH FGASVVKAKH DATA SEQUENCE PEFGKTKVSV XHSENIFGGL PSEITVWENH NDEIINLPDD FTLAASSATC DATA SEQUENCE QVQGFYHKTR PIYATQFHPE VEHTQYGRDI FRNFIGICAS YREIQKENF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.319 175.328 -0.016 0.000 0.993 0 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 3 K N 3.581 123.921 120.400 -0.101 0.000 2.268 3 K HA 0.655 4.953 4.320 -0.037 0.000 0.276 3 K C -1.057 175.424 176.600 -0.199 0.000 1.080 3 K CA -0.222 55.982 56.287 -0.138 0.000 0.910 3 K CB 0.936 33.284 32.500 -0.253 0.000 1.163 3 K HN 0.381 nan 8.250 nan 0.000 0.465 4 I N 4.592 125.142 120.570 -0.034 0.000 2.448 4 I HA 0.220 4.368 4.170 -0.037 0.000 0.281 4 I C -0.745 175.527 176.117 0.258 0.000 1.027 4 I CA -0.972 60.340 61.300 0.019 0.000 1.111 4 I CB 0.608 38.662 38.000 0.089 0.000 1.236 4 I HN 0.374 nan 8.210 nan 0.000 0.452 5 Y N 4.981 125.262 120.300 -0.032 0.000 2.354 5 Y HA 0.469 4.999 4.550 -0.034 0.000 0.322 5 Y C 0.339 176.266 175.900 0.045 0.000 1.253 5 Y CA -1.268 56.834 58.100 0.004 0.000 1.272 5 Y CB 1.531 39.956 38.460 -0.057 0.000 1.255 5 Y HN 0.113 nan 8.280 nan 0.000 0.500 6 V N 3.214 123.240 119.914 0.187 0.000 2.357 6 V HA 0.272 4.370 4.120 -0.037 0.000 0.284 6 V C -0.489 175.645 176.094 0.066 0.000 1.018 6 V CA -1.027 61.353 62.300 0.133 0.000 0.841 6 V CB 1.330 33.232 31.823 0.131 0.000 0.991 6 V HN 0.454 nan 8.190 nan 0.000 0.437 7 V N 3.912 123.888 119.914 0.104 0.000 2.427 7 V HA 0.169 4.267 4.120 -0.037 0.000 0.268 7 V C 0.251 176.414 176.094 0.115 0.000 1.046 7 V CA -0.279 62.089 62.300 0.112 0.000 0.970 7 V CB 1.284 33.228 31.823 0.201 0.000 1.001 7 V HN 0.925 nan 8.190 nan 0.000 0.476 8 D N 4.593 125.035 120.400 0.071 0.000 2.336 8 D HA 0.100 4.718 4.640 -0.037 0.000 0.249 8 D C 0.509 176.902 176.300 0.155 0.000 1.213 8 D CA -0.047 54.005 54.000 0.085 0.000 0.870 8 D CB 0.478 41.276 40.800 -0.003 0.000 1.076 8 D HN 0.435 nan 8.370 nan 0.000 0.483 9 N N 3.099 121.917 118.700 0.197 0.000 2.376 9 N HA 0.242 4.960 4.740 -0.037 0.000 0.249 9 N C 0.640 176.268 175.510 0.196 0.000 1.140 9 N CA 0.167 53.356 53.050 0.232 0.000 0.870 9 N CB 0.896 39.563 38.487 0.301 0.000 1.124 9 N HN 0.673 nan 8.380 nan 0.000 0.505 10 G N -0.315 108.595 108.800 0.184 0.000 2.164 10 G HA2 -0.190 3.748 3.960 -0.037 0.000 0.212 10 G HA3 -0.190 3.748 3.960 -0.037 0.000 0.212 10 G C 0.517 175.518 174.900 0.169 0.000 1.031 10 G CA -0.261 44.939 45.100 0.166 0.000 0.730 10 G HN 0.546 nan 8.290 nan 0.000 0.501 11 G N -1.085 107.843 108.800 0.213 0.000 2.684 11 G HA2 0.469 4.407 3.960 -0.037 0.000 0.255 11 G HA3 0.469 4.407 3.960 -0.037 0.000 0.255 11 G C 0.323 175.240 174.900 0.030 0.000 1.219 11 G CA 0.390 45.590 45.100 0.166 0.000 0.901 11 G HN 0.673 nan 8.290 nan 0.000 0.548 12 Q N -0.159 119.595 119.800 -0.077 0.000 2.373 12 Q HA 0.018 4.336 4.340 -0.037 0.000 0.255 12 Q C 1.428 177.133 176.000 -0.493 0.000 0.980 12 Q CA -0.674 55.016 55.803 -0.189 0.000 0.882 12 Q CB 0.388 28.999 28.738 -0.212 0.000 1.249 12 Q HN 0.783 nan 8.270 nan 0.000 0.438 13 W N 3.938 125.032 121.300 -0.343 0.000 2.468 13 W HA -0.128 4.510 4.660 -0.037 0.000 0.262 13 W C 0.873 177.146 176.519 -0.410 0.000 1.241 13 W CA 1.402 58.493 57.345 -0.423 0.000 1.232 13 W CB -0.867 28.495 29.460 -0.164 0.000 1.124 13 W HN 0.677 nan 8.180 nan 0.000 0.597 14 T N -2.029 111.867 114.554 -1.097 0.000 3.035 14 T HA -0.130 4.199 4.350 -0.037 0.000 0.268 14 T C 0.329 174.863 174.700 -0.277 0.000 1.109 14 T CA 1.093 62.667 62.100 -0.877 0.000 1.119 14 T CB -1.131 67.170 68.868 -0.945 0.000 0.900 14 T HN 0.416 nan 8.240 nan 0.000 0.503 15 H N 1.077 120.074 119.070 -0.122 0.000 2.394 15 H HA -0.140 4.394 4.556 -0.036 0.000 0.322 15 H C 1.321 176.731 175.328 0.137 0.000 1.012 15 H CA 0.186 56.252 56.048 0.031 0.000 1.084 15 H CB -0.975 28.776 29.762 -0.018 0.000 1.597 15 H HN 0.408 nan 8.280 nan 0.000 0.375 16 R N 0.762 121.316 120.500 0.090 0.000 2.148 16 R HA -0.125 4.193 4.340 -0.037 0.000 0.227 16 R C 1.796 178.084 176.300 -0.021 0.000 1.103 16 R CA 1.524 57.629 56.100 0.008 0.000 0.983 16 R CB 0.091 30.346 30.300 -0.075 0.000 0.874 16 R HN 0.556 nan 8.270 nan 0.000 0.451 17 E N -0.330 119.916 120.200 0.078 0.000 2.058 17 E HA -0.248 4.080 4.350 -0.037 0.000 0.194 17 E C 1.426 178.025 176.600 -0.001 0.000 0.997 17 E CA 1.559 57.977 56.400 0.030 0.000 0.801 17 E CB -0.284 29.564 29.700 0.246 0.000 0.746 17 E HN 0.421 nan 8.360 nan 0.000 0.450 18 W N 1.722 122.993 121.300 -0.047 0.000 2.358 18 W HA -0.134 4.504 4.660 -0.037 0.000 0.303 18 W C 2.300 178.766 176.519 -0.088 0.000 1.208 18 W CA 1.614 58.928 57.345 -0.051 0.000 1.274 18 W CB -0.042 29.399 29.460 -0.031 0.000 1.138 18 W HN -0.129 nan 8.180 nan 0.000 0.515 19 R N 0.040 120.437 120.500 -0.172 0.000 2.075 19 R HA -0.154 4.164 4.340 -0.037 0.000 0.232 19 R C 1.963 178.018 176.300 -0.409 0.000 1.126 19 R CA 2.045 57.876 56.100 -0.447 0.000 0.963 19 R CB -0.597 29.611 30.300 -0.152 0.000 0.858 19 R HN 0.204 nan 8.270 nan 0.000 0.435 20 V N 1.414 121.097 119.914 -0.386 0.000 2.295 20 V HA -0.264 3.834 4.120 -0.037 0.000 0.246 20 V C 2.384 178.238 176.094 -0.400 0.000 1.049 20 V CA 1.675 63.703 62.300 -0.453 0.000 1.024 20 V CB -0.449 30.909 31.823 -0.776 0.000 0.648 20 V HN 0.334 nan 8.190 nan 0.000 0.447 21 L N -0.586 120.406 121.223 -0.384 0.000 2.042 21 L HA -0.209 4.109 4.340 -0.037 0.000 0.210 21 L C 2.842 179.567 176.870 -0.241 0.000 1.076 21 L CA 1.744 56.456 54.840 -0.213 0.000 0.749 21 L CB -0.620 41.384 42.059 -0.092 0.000 0.893 21 L HN 0.248 nan 8.230 nan 0.000 0.432 22 R N 0.032 120.294 120.500 -0.397 0.000 2.081 22 R HA -0.176 4.143 4.340 -0.037 0.000 0.235 22 R C 2.118 178.257 176.300 -0.268 0.000 1.131 22 R CA 1.470 57.333 56.100 -0.395 0.000 0.960 22 R CB -0.265 29.633 30.300 -0.669 0.000 0.856 22 R HN 0.472 nan 8.270 nan 0.000 0.436 23 E N 0.421 120.462 120.200 -0.264 0.000 2.268 23 E HA -0.102 4.226 4.350 -0.037 0.000 0.195 23 E C 1.286 177.807 176.600 -0.133 0.000 0.995 23 E CA 0.659 56.948 56.400 -0.186 0.000 0.836 23 E CB 0.117 29.704 29.700 -0.188 0.000 0.763 23 E HN 0.294 nan 8.360 nan 0.000 0.491 24 L N -0.229 120.917 121.223 -0.128 0.000 2.653 24 L HA 0.221 4.539 4.340 -0.037 0.000 0.232 24 L C 0.944 177.776 176.870 -0.064 0.000 1.169 24 L CA 0.055 54.849 54.840 -0.076 0.000 0.951 24 L CB 0.146 42.176 42.059 -0.048 0.000 1.181 24 L HN 0.208 nan 8.230 nan 0.000 0.460 25 G N 0.455 109.205 108.800 -0.083 0.000 2.160 25 G HA2 -0.226 3.712 3.960 -0.037 0.000 0.244 25 G HA3 -0.226 3.712 3.960 -0.037 0.000 0.244 25 G C -0.027 174.840 174.900 -0.055 0.000 1.022 25 G CA 0.016 45.077 45.100 -0.066 0.000 0.741 25 G HN 0.133 nan 8.290 nan 0.000 0.508 26 V N 0.286 120.161 119.914 -0.064 0.000 2.532 26 V HA 0.505 4.603 4.120 -0.037 0.000 0.295 26 V C 0.316 176.393 176.094 -0.028 0.000 1.041 26 V CA -0.626 61.651 62.300 -0.037 0.000 0.926 26 V CB 1.905 33.717 31.823 -0.019 0.000 0.992 26 V HN 0.340 nan 8.190 nan 0.000 0.457 27 D N 2.767 123.174 120.400 0.012 0.000 2.352 27 D HA 0.256 4.874 4.640 -0.037 0.000 0.245 27 D C -0.233 176.167 176.300 0.167 0.000 1.224 27 D CA 0.423 54.463 54.000 0.066 0.000 0.879 27 D CB 0.762 41.601 40.800 0.066 0.000 1.057 27 D HN 0.643 nan 8.370 nan 0.000 0.491 28 T N 3.466 118.118 114.554 0.163 0.000 2.886 28 T HA 0.498 4.826 4.350 -0.037 0.000 0.292 28 T C -1.025 173.801 174.700 0.210 0.000 1.012 28 T CA -0.824 61.424 62.100 0.248 0.000 0.982 28 T CB 0.810 69.767 68.868 0.148 0.000 1.018 28 T HN 0.144 nan 8.240 nan 0.000 0.451 29 K N 3.787 124.083 120.400 -0.175 0.000 2.385 29 K HA 0.546 4.844 4.320 -0.037 0.000 0.248 29 K C -0.692 175.682 176.600 -0.377 0.000 0.955 29 K CA -0.778 55.280 56.287 -0.382 0.000 0.816 29 K CB 2.214 34.243 32.500 -0.784 0.000 1.250 29 K HN 0.600 nan 8.250 nan 0.000 0.434 30 I N 1.804 122.136 120.570 -0.398 0.000 2.365 30 I HA 0.197 4.346 4.170 -0.037 0.000 0.291 30 I C 0.277 176.213 176.117 -0.301 0.000 1.004 30 I CA -0.785 60.295 61.300 -0.365 0.000 1.311 30 I CB 1.283 38.938 38.000 -0.575 0.000 1.401 30 I HN 0.243 nan 8.210 nan 0.000 0.491 31 V N 4.462 124.262 119.914 -0.189 0.000 2.864 31 V HA 0.727 4.825 4.120 -0.037 0.000 0.314 31 V C -2.697 173.366 176.094 -0.052 0.000 1.073 31 V CA -2.461 59.767 62.300 -0.121 0.000 0.956 31 V CB 1.588 33.360 31.823 -0.085 0.000 1.023 31 V HN 0.460 nan 8.190 nan 0.000 0.435 32 P HA 0.225 nan 4.420 nan 0.000 0.274 32 P C -0.072 177.290 177.300 0.103 0.000 1.231 32 P CA -0.106 63.015 63.100 0.035 0.000 0.790 32 P CB 0.439 32.158 31.700 0.032 0.000 0.951 33 N N 0.587 119.367 118.700 0.132 0.000 2.434 33 N HA -0.096 4.622 4.740 -0.037 0.000 0.196 33 N C 0.091 175.703 175.510 0.171 0.000 1.183 33 N CA 0.280 53.448 53.050 0.197 0.000 0.849 33 N CB -0.769 37.804 38.487 0.144 0.000 0.992 33 N HN 0.345 nan 8.380 nan 0.000 0.460 34 D N -1.019 119.475 120.400 0.157 0.000 2.563 34 D HA 0.112 4.730 4.640 -0.037 0.000 0.237 34 D C 0.236 176.632 176.300 0.161 0.000 1.282 34 D CA -0.643 53.434 54.000 0.129 0.000 0.816 34 D CB -0.517 40.320 40.800 0.062 0.000 1.066 34 D HN 0.291 nan 8.370 nan 0.000 0.501 35 I N 0.891 121.576 120.570 0.192 0.000 2.836 35 I HA -0.008 4.140 4.170 -0.037 0.000 0.285 35 I C 0.353 176.570 176.117 0.168 0.000 1.174 35 I CA -0.102 61.268 61.300 0.116 0.000 1.405 35 I CB 0.659 38.676 38.000 0.029 0.000 1.385 35 I HN -0.113 nan 8.210 nan 0.000 0.594 36 D N 4.592 125.057 120.400 0.109 0.000 2.493 36 D HA -0.089 4.529 4.640 -0.037 0.000 0.240 36 D C 1.013 177.391 176.300 0.130 0.000 1.142 36 D CA 0.484 54.559 54.000 0.125 0.000 0.872 36 D CB 1.354 42.202 40.800 0.078 0.000 1.173 36 D HN 0.635 nan 8.370 nan 0.000 0.467 37 S N 2.390 118.236 115.700 0.243 0.000 2.387 37 S HA -0.221 4.227 4.470 -0.037 0.000 0.230 37 S C 2.032 176.772 174.600 0.234 0.000 1.035 37 S CA 1.990 60.363 58.200 0.288 0.000 1.014 37 S CB -0.083 63.339 63.200 0.370 0.000 0.836 37 S HN 0.634 nan 8.310 nan 0.000 0.466 38 S N 1.043 116.837 115.700 0.157 0.000 2.419 38 S HA -0.083 4.365 4.470 -0.037 0.000 0.235 38 S C 1.583 176.250 174.600 0.110 0.000 1.019 38 S CA 1.016 59.298 58.200 0.137 0.000 0.982 38 S CB -0.600 62.650 63.200 0.083 0.000 0.789 38 S HN 0.537 nan 8.310 nan 0.000 0.490 39 E N 1.259 121.498 120.200 0.065 0.000 2.333 39 E HA 0.033 4.361 4.350 -0.037 0.000 0.198 39 E C 1.471 178.070 176.600 -0.002 0.000 1.007 39 E CA 0.661 57.082 56.400 0.035 0.000 0.845 39 E CB -0.232 29.483 29.700 0.024 0.000 0.766 39 E HN 0.654 nan 8.360 nan 0.000 0.507 40 L N 0.791 121.981 121.223 -0.056 0.000 2.667 40 L HA 0.141 4.459 4.340 -0.037 0.000 0.232 40 L C 0.155 176.911 176.870 -0.190 0.000 1.138 40 L CA -0.361 54.355 54.840 -0.208 0.000 0.921 40 L CB 0.125 41.946 42.059 -0.397 0.000 1.180 40 L HN -0.252 nan 8.230 nan 0.000 0.487 41 D N 1.406 121.862 120.400 0.093 0.000 2.443 41 D HA 0.251 4.869 4.640 -0.037 0.000 0.239 41 D C 1.288 177.646 176.300 0.097 0.000 1.136 41 D CA 1.320 55.451 54.000 0.219 0.000 0.879 41 D CB 1.132 42.047 40.800 0.193 0.000 1.195 41 D HN 0.255 nan 8.370 nan 0.000 0.443 42 G N 1.130 110.021 108.800 0.153 0.000 2.153 42 G HA2 -0.254 3.684 3.960 -0.037 0.000 0.252 42 G HA3 -0.254 3.684 3.960 -0.037 0.000 0.252 42 G C 0.310 175.164 174.900 -0.077 0.000 0.994 42 G CA 0.062 45.196 45.100 0.056 0.000 0.698 42 G HN 0.412 nan 8.290 nan 0.000 0.521 43 L N -0.473 120.640 121.223 -0.183 0.000 2.469 43 L HA 0.444 4.762 4.340 -0.037 0.000 0.253 43 L C 1.025 177.629 176.870 -0.444 0.000 1.143 43 L CA -0.710 53.844 54.840 -0.476 0.000 0.804 43 L CB 0.415 41.996 42.059 -0.796 0.000 1.214 43 L HN -0.052 nan 8.230 nan 0.000 0.476 44 D N -0.027 120.106 120.400 -0.446 0.000 2.360 44 D HA 0.235 4.853 4.640 -0.037 0.000 0.210 44 D C 0.487 176.506 176.300 -0.468 0.000 1.047 44 D CA 0.412 54.225 54.000 -0.311 0.000 0.854 44 D CB 1.266 41.964 40.800 -0.171 0.000 0.936 44 D HN 0.668 nan 8.370 nan 0.000 0.514 45 G N 0.212 108.567 108.800 -0.742 0.000 2.328 45 G HA2 0.412 4.351 3.960 -0.037 0.000 0.295 45 G HA3 0.412 4.351 3.960 -0.037 0.000 0.295 45 G C -2.407 172.296 174.900 -0.327 0.000 1.413 45 G CA -0.713 44.086 45.100 -0.502 0.000 0.817 45 G HN 0.007 nan 8.290 nan 0.000 0.546 46 L N 0.010 121.281 121.223 0.080 0.000 2.464 46 L HA 0.743 5.061 4.340 -0.037 0.000 0.266 46 L C -0.635 176.361 176.870 0.210 0.000 0.965 46 L CA -0.733 54.191 54.840 0.140 0.000 0.833 46 L CB 2.294 44.469 42.059 0.194 0.000 1.296 46 L HN 0.518 nan 8.230 nan 0.000 0.405 47 V N 5.403 125.414 119.914 0.163 0.000 2.370 47 V HA 0.433 4.531 4.120 -0.037 0.000 0.283 47 V C -0.107 176.051 176.094 0.107 0.000 1.023 47 V CA -0.598 61.746 62.300 0.073 0.000 0.857 47 V CB 1.530 33.431 31.823 0.131 0.000 0.985 47 V HN 0.506 nan 8.190 nan 0.000 0.443 48 L N 5.220 126.492 121.223 0.082 0.000 2.261 48 L HA 0.410 4.728 4.340 -0.037 0.000 0.289 48 L C 0.893 177.833 176.870 0.117 0.000 1.059 48 L CA 0.012 54.935 54.840 0.138 0.000 0.816 48 L CB 1.164 43.327 42.059 0.172 0.000 1.191 48 L HN 0.810 nan 8.230 nan 0.000 0.431 49 S N 2.341 118.132 115.700 0.152 0.000 2.614 49 S HA 0.501 4.949 4.470 -0.037 0.000 0.265 49 S C 0.567 175.255 174.600 0.145 0.000 1.303 49 S CA -0.282 58.012 58.200 0.157 0.000 1.000 49 S CB 1.496 64.812 63.200 0.195 0.000 0.935 49 S HN 0.621 nan 8.310 nan 0.000 0.551 50 G N -0.357 108.538 108.800 0.159 0.000 2.653 50 G HA2 0.576 4.514 3.960 -0.037 0.000 0.265 50 G HA3 0.576 4.514 3.960 -0.037 0.000 0.265 50 G C 0.356 175.381 174.900 0.208 0.000 1.237 50 G CA -0.322 44.885 45.100 0.177 0.000 0.946 50 G HN 1.300 nan 8.290 nan 0.000 0.522 51 G N -1.481 107.440 108.800 0.201 0.000 2.795 51 G HA2 0.653 4.591 3.960 -0.037 0.000 0.127 51 G HA3 0.653 4.591 3.960 -0.037 0.000 0.127 51 G C -0.142 174.855 174.900 0.161 0.000 1.203 51 G CA 0.358 45.559 45.100 0.168 0.000 1.145 51 G HN 1.381 nan 8.290 nan 0.000 0.580 52 A N 1.051 123.944 122.820 0.122 0.000 2.466 52 A HA 0.551 4.849 4.320 -0.037 0.000 0.238 52 A C -0.599 177.059 177.584 0.123 0.000 1.074 52 A CA -0.030 52.074 52.037 0.112 0.000 0.774 52 A CB 0.086 19.136 19.000 0.084 0.000 1.015 52 A HN 0.387 nan 8.150 nan 0.000 0.498 53 P HA -0.042 nan 4.420 nan 0.000 0.234 53 P C -0.351 177.008 177.300 0.099 0.000 1.167 53 P CA 0.775 63.961 63.100 0.144 0.000 0.763 53 P CB 0.027 31.804 31.700 0.129 0.000 0.835 54 N N 0.373 119.112 118.700 0.065 0.000 2.407 54 N HA 0.110 4.828 4.740 -0.037 0.000 0.277 54 N C 0.805 176.326 175.510 0.018 0.000 0.995 54 N CA -0.597 52.478 53.050 0.041 0.000 0.903 54 N CB 1.963 40.471 38.487 0.034 0.000 1.218 54 N HN -0.156 nan 8.380 nan 0.000 0.487 55 I N 2.216 122.782 120.570 -0.008 0.000 2.361 55 I HA -0.208 3.940 4.170 -0.037 0.000 0.251 55 I C 0.950 177.064 176.117 -0.003 0.000 1.133 55 I CA 1.535 62.799 61.300 -0.060 0.000 1.413 55 I CB -0.062 37.886 38.000 -0.088 0.000 1.073 55 I HN 0.416 nan 8.210 nan 0.000 0.424 56 D N 0.341 120.754 120.400 0.023 0.000 2.271 56 D HA -0.227 4.391 4.640 -0.037 0.000 0.207 56 D C 2.017 178.350 176.300 0.056 0.000 0.983 56 D CA 1.217 55.243 54.000 0.042 0.000 0.878 56 D CB -0.146 40.675 40.800 0.035 0.000 0.920 56 D HN 0.503 nan 8.370 nan 0.000 0.479 57 E N -0.115 120.117 120.200 0.053 0.000 2.152 57 E HA -0.061 4.267 4.350 -0.037 0.000 0.192 57 E C 1.246 177.902 176.600 0.094 0.000 0.983 57 E CA 0.697 57.136 56.400 0.066 0.000 0.818 57 E CB 0.253 29.990 29.700 0.061 0.000 0.758 57 E HN 0.168 nan 8.360 nan 0.000 0.467 58 E N -0.071 120.202 120.200 0.121 0.000 2.538 58 E HA 0.018 4.346 4.350 -0.037 0.000 0.207 58 E C 1.229 178.023 176.600 0.322 0.000 1.002 58 E CA -0.093 56.438 56.400 0.217 0.000 0.952 58 E CB 0.585 30.456 29.700 0.284 0.000 1.031 58 E HN 0.135 nan 8.360 nan 0.000 0.476 59 L N 2.387 123.746 121.223 0.227 0.000 2.265 59 L HA -0.150 4.168 4.340 -0.037 0.000 0.215 59 L C 1.720 178.703 176.870 0.189 0.000 1.117 59 L CA 1.726 56.724 54.840 0.264 0.000 0.782 59 L CB -0.235 41.912 42.059 0.147 0.000 0.914 59 L HN 0.065 nan 8.230 nan 0.000 0.441 60 D N -1.537 118.936 120.400 0.122 0.000 2.378 60 D HA -0.180 4.438 4.640 -0.037 0.000 0.222 60 D C 1.246 177.555 176.300 0.014 0.000 0.980 60 D CA 0.704 54.740 54.000 0.060 0.000 0.907 60 D CB -0.102 40.727 40.800 0.048 0.000 0.899 60 D HN 0.256 nan 8.370 nan 0.000 0.527 61 K N -0.077 120.329 120.400 0.009 0.000 2.358 61 K HA 0.101 4.399 4.320 -0.037 0.000 0.197 61 K C 1.755 178.094 176.600 -0.434 0.000 1.025 61 K CA -0.318 55.878 56.287 -0.152 0.000 1.104 61 K CB 0.196 32.642 32.500 -0.090 0.000 0.855 61 K HN 0.139 nan 8.250 nan 0.000 0.531 62 L N 1.384 122.401 121.223 -0.343 0.000 2.013 62 L HA -0.116 4.202 4.340 -0.037 0.000 0.212 62 L C 1.922 178.594 176.870 -0.330 0.000 1.073 62 L CA 2.274 56.864 54.840 -0.418 0.000 0.753 62 L CB -1.065 41.017 42.059 0.038 0.000 0.890 62 L HN 0.222 nan 8.230 nan 0.000 0.432 63 G N -1.951 106.727 108.800 -0.204 0.000 2.422 63 G HA2 -0.290 3.648 3.960 -0.037 0.000 0.218 63 G HA3 -0.290 3.648 3.960 -0.037 0.000 0.218 63 G C 1.688 176.421 174.900 -0.278 0.000 1.146 63 G CA 0.947 45.944 45.100 -0.172 0.000 0.769 63 G HN 0.509 nan 8.290 nan 0.000 0.547 64 S N -0.299 115.192 115.700 -0.348 0.000 2.348 64 S HA -0.108 4.340 4.470 -0.037 0.000 0.221 64 S C 2.495 176.528 174.600 -0.946 0.000 1.033 64 S CA 1.605 59.504 58.200 -0.502 0.000 1.010 64 S CB -0.352 62.619 63.200 -0.382 0.000 0.891 64 S HN 0.104 nan 8.310 nan 0.000 0.442 65 V N 1.557 120.955 119.914 -0.860 0.000 2.515 65 V HA -0.034 4.064 4.120 -0.037 0.000 0.250 65 V C 2.700 178.435 176.094 -0.598 0.000 1.058 65 V CA 1.736 63.543 62.300 -0.822 0.000 1.064 65 V CB -1.439 29.956 31.823 -0.714 0.000 0.675 65 V HN 0.643 nan 8.190 nan 0.000 0.461 66 G N -0.821 107.631 108.800 -0.579 0.000 2.422 66 G HA2 -0.251 3.687 3.960 -0.037 0.000 0.218 66 G HA3 -0.251 3.687 3.960 -0.037 0.000 0.218 66 G C 1.656 176.217 174.900 -0.566 0.000 1.140 66 G CA 0.748 45.380 45.100 -0.781 0.000 0.775 66 G HN 0.453 nan 8.290 nan 0.000 0.545 67 K N -0.699 119.481 120.400 -0.367 0.000 2.097 67 K HA -0.063 4.235 4.320 -0.037 0.000 0.205 67 K C 2.164 178.759 176.600 -0.009 0.000 1.050 67 K CA 0.770 56.950 56.287 -0.177 0.000 0.938 67 K CB -0.157 32.256 32.500 -0.144 0.000 0.718 67 K HN 0.356 nan 8.250 nan 0.000 0.442 68 Y N 0.810 121.088 120.300 -0.038 0.000 2.224 68 Y HA -0.143 4.384 4.550 -0.037 0.000 0.289 68 Y C 1.989 177.954 175.900 0.109 0.000 1.146 68 Y CA 0.475 58.645 58.100 0.118 0.000 1.182 68 Y CB -0.610 37.907 38.460 0.095 0.000 0.983 68 Y HN 0.029 nan 8.280 nan 0.000 0.524 69 I N -0.104 120.517 120.570 0.086 0.000 2.202 69 I HA -0.253 3.895 4.170 -0.037 0.000 0.242 69 I C 1.788 177.911 176.117 0.009 0.000 1.091 69 I CA 1.520 62.845 61.300 0.041 0.000 1.368 69 I CB -0.289 37.680 38.000 -0.053 0.000 1.058 69 I HN 0.051 nan 8.210 nan 0.000 0.410 70 D N 0.596 120.964 120.400 -0.053 0.000 2.219 70 D HA -0.144 4.474 4.640 -0.037 0.000 0.205 70 D C 1.549 177.790 176.300 -0.098 0.000 0.970 70 D CA 1.083 55.063 54.000 -0.033 0.000 0.851 70 D CB -0.272 40.519 40.800 -0.016 0.000 0.943 70 D HN 0.295 nan 8.370 nan 0.000 0.488 71 D N -0.749 119.546 120.400 -0.175 0.000 2.348 71 D HA 0.012 4.630 4.640 -0.037 0.000 0.211 71 D C -0.060 175.847 176.300 -0.655 0.000 0.998 71 D CA 0.501 54.261 54.000 -0.400 0.000 0.873 71 D CB 0.211 40.703 40.800 -0.513 0.000 0.925 71 D HN 0.354 nan 8.370 nan 0.000 0.524 72 H N -0.567 118.382 119.070 -0.201 0.000 2.667 72 H HA 0.357 4.890 4.556 -0.037 0.000 0.353 72 H C 0.436 175.482 175.328 -0.470 0.000 1.072 72 H CA -0.619 55.139 56.048 -0.484 0.000 1.214 72 H CB 1.217 30.445 29.762 -0.890 0.000 1.600 72 H HN -0.262 nan 8.280 nan 0.000 0.527 73 N N 1.697 120.222 118.700 -0.292 0.000 2.280 73 N HA -0.038 4.680 4.740 -0.037 0.000 0.192 73 N C -0.274 175.068 175.510 -0.279 0.000 1.109 73 N CA 0.040 53.010 53.050 -0.134 0.000 0.855 73 N CB 0.370 38.901 38.487 0.073 0.000 0.974 73 N HN 0.495 nan 8.380 nan 0.000 0.482 74 Y N 0.774 120.896 120.300 -0.296 0.000 2.296 74 Y HA 0.515 5.043 4.550 -0.037 0.000 0.343 74 Y C -2.453 173.192 175.900 -0.425 0.000 1.292 74 Y CA -3.598 54.043 58.100 -0.765 0.000 1.490 74 Y CB -1.439 36.771 38.460 -0.417 0.000 1.359 74 Y HN -0.174 nan 8.280 nan 0.000 0.599 75 P HA 0.290 nan 4.420 nan 0.000 0.271 75 P C -0.891 176.687 177.300 0.465 0.000 1.218 75 P CA 0.203 63.406 63.100 0.172 0.000 0.780 75 P CB 0.614 32.362 31.700 0.081 0.000 0.901 76 I N 2.456 123.311 120.570 0.475 0.000 2.533 76 I HA 0.360 4.509 4.170 -0.037 0.000 0.290 76 I C -0.754 175.450 176.117 0.145 0.000 1.056 76 I CA -0.950 60.560 61.300 0.350 0.000 1.057 76 I CB 1.950 40.092 38.000 0.237 0.000 1.240 76 I HN 0.131 nan 8.210 nan 0.000 0.423 77 L N 5.911 126.980 121.223 -0.257 0.000 2.333 77 L HA 0.833 5.151 4.340 -0.037 0.000 0.280 77 L C -0.144 176.553 176.870 -0.287 0.000 1.004 77 L CA 0.065 54.587 54.840 -0.530 0.000 0.820 77 L CB 1.573 42.842 42.059 -1.316 0.000 1.247 77 L HN 0.611 nan 8.230 nan 0.000 0.416 78 G N 6.002 114.659 108.800 -0.238 0.000 2.372 78 G HA2 0.635 4.573 3.960 -0.037 0.000 0.323 78 G HA3 0.635 4.573 3.960 -0.037 0.000 0.323 78 G C -0.992 173.758 174.900 -0.250 0.000 1.152 78 G CA -0.448 44.559 45.100 -0.154 0.000 0.906 78 G HN 0.599 nan 8.290 nan 0.000 0.460 79 I N 2.176 122.632 120.570 -0.190 0.000 2.406 79 I HA 0.271 4.420 4.170 -0.037 0.000 0.290 79 I C 1.100 177.078 176.117 -0.230 0.000 0.999 79 I CA -0.442 60.702 61.300 -0.260 0.000 1.124 79 I CB 1.315 39.205 38.000 -0.182 0.000 1.289 79 I HN 0.839 nan 8.210 nan 0.000 0.441 80 C N 4.236 123.344 119.300 -0.320 0.000 1.976 80 C HA -0.314 4.124 4.460 -0.037 0.000 0.111 80 C C 2.367 177.267 174.990 -0.151 0.000 0.830 80 C CA 1.528 60.393 59.018 -0.256 0.000 0.873 80 C CB -1.502 26.044 27.740 -0.323 0.000 3.215 80 C HN 0.770 nan 8.230 nan 0.000 1.057 81 V N 2.545 122.393 119.914 -0.109 0.000 2.469 81 V HA 0.061 4.159 4.120 -0.037 0.000 0.251 81 V C 2.383 178.320 176.094 -0.262 0.000 1.064 81 V CA 3.610 65.775 62.300 -0.225 0.000 1.066 81 V CB -1.063 30.626 31.823 -0.223 0.000 0.667 81 V HN 1.243 nan 8.190 nan 0.000 0.461 82 G N -0.804 107.973 108.800 -0.039 0.000 2.418 82 G HA2 -0.229 3.709 3.960 -0.037 0.000 0.217 82 G HA3 -0.229 3.709 3.960 -0.037 0.000 0.217 82 G C 1.785 176.729 174.900 0.073 0.000 1.158 82 G CA 1.007 46.175 45.100 0.114 0.000 0.771 82 G HN 0.761 nan 8.290 nan 0.000 0.545 83 A N 0.400 123.194 122.820 -0.045 0.000 1.908 83 A HA -0.118 4.180 4.320 -0.037 0.000 0.218 83 A C 2.339 179.996 177.584 0.121 0.000 1.181 83 A CA 1.999 54.018 52.037 -0.031 0.000 0.627 83 A CB -0.435 18.483 19.000 -0.136 0.000 0.818 83 A HN 0.468 nan 8.150 nan 0.000 0.445 84 Q N -1.713 118.094 119.800 0.011 0.000 2.079 84 Q HA -0.118 4.200 4.340 -0.037 0.000 0.200 84 Q C 1.835 177.887 176.000 0.087 0.000 0.974 84 Q CA 1.345 57.145 55.803 -0.005 0.000 0.840 84 Q CB -0.265 28.392 28.738 -0.135 0.000 0.898 84 Q HN 0.672 nan 8.270 nan 0.000 0.430 85 F N 0.718 120.726 119.950 0.097 0.000 2.134 85 F HA -0.179 4.326 4.527 -0.036 0.000 0.299 85 F C 2.060 177.972 175.800 0.187 0.000 1.097 85 F CA 0.747 58.813 58.000 0.109 0.000 1.264 85 F CB -0.520 38.523 39.000 0.071 0.000 1.001 85 F HN 0.045 nan 8.300 nan 0.000 0.479 86 I N -0.351 120.465 120.570 0.409 0.000 2.127 86 I HA -0.352 3.796 4.170 -0.037 0.000 0.241 86 I C 2.649 179.088 176.117 0.537 0.000 1.075 86 I CA 1.333 62.919 61.300 0.476 0.000 1.334 86 I CB -0.906 37.309 38.000 0.357 0.000 1.040 86 I HN 0.087 nan 8.210 nan 0.000 0.405 87 A N 1.146 124.157 122.820 0.319 0.000 1.851 87 A HA -0.207 4.091 4.320 -0.037 0.000 0.216 87 A C 2.308 180.024 177.584 0.220 0.000 1.195 87 A CA 1.667 53.772 52.037 0.115 0.000 0.622 87 A CB -1.070 17.894 19.000 -0.059 0.000 0.831 87 A HN 0.381 nan 8.150 nan 0.000 0.444 88 L N -1.608 119.746 121.223 0.218 0.000 2.042 88 L HA -0.249 4.069 4.340 -0.037 0.000 0.210 88 L C 2.668 179.668 176.870 0.217 0.000 1.076 88 L CA 1.907 56.865 54.840 0.196 0.000 0.749 88 L CB -0.690 41.492 42.059 0.206 0.000 0.893 88 L HN 0.670 nan 8.230 nan 0.000 0.432 89 H N -0.357 118.823 119.070 0.184 0.000 2.421 89 H HA -0.166 4.368 4.556 -0.037 0.000 0.298 89 H C 1.430 176.714 175.328 -0.073 0.000 1.087 89 H CA 1.617 57.684 56.048 0.032 0.000 1.330 89 H CB 0.008 29.763 29.762 -0.012 0.000 1.388 89 H HN 0.243 nan 8.280 nan 0.000 0.526 90 F N -0.957 119.066 119.950 0.122 0.000 2.660 90 F HA 0.288 4.792 4.527 -0.038 0.000 0.302 90 F C 1.731 177.582 175.800 0.085 0.000 1.103 90 F CA 0.536 58.598 58.000 0.104 0.000 1.340 90 F CB 0.776 40.004 39.000 0.380 0.000 1.048 90 F HN 0.373 nan 8.300 nan 0.000 0.551 91 G N -0.027 108.875 108.800 0.170 0.000 2.179 91 G HA2 -0.104 3.834 3.960 -0.037 0.000 0.220 91 G HA3 -0.104 3.834 3.960 -0.037 0.000 0.220 91 G C 0.477 175.430 174.900 0.087 0.000 0.990 91 G CA -0.263 44.896 45.100 0.097 0.000 0.646 91 G HN 0.592 nan 8.290 nan 0.000 0.517 92 A N -0.063 122.817 122.820 0.100 0.000 2.310 92 A HA 0.786 5.084 4.320 -0.037 0.000 0.260 92 A C 0.829 178.426 177.584 0.022 0.000 1.112 92 A CA 0.994 53.045 52.037 0.024 0.000 0.804 92 A CB 0.444 19.410 19.000 -0.057 0.000 1.081 92 A HN 1.151 nan 8.150 nan 0.000 0.499 93 S N -1.413 114.285 115.700 -0.003 0.000 2.578 93 S HA 0.590 5.038 4.470 -0.037 0.000 0.301 93 S C -0.819 173.781 174.600 0.001 0.000 1.091 93 S CA -0.554 57.651 58.200 0.007 0.000 1.032 93 S CB 1.675 64.877 63.200 0.004 0.000 1.064 93 S HN 0.591 nan 8.310 nan 0.000 0.508 94 V N 2.902 122.825 119.914 0.014 0.000 2.407 94 V HA 0.590 4.688 4.120 -0.037 0.000 0.291 94 V C -0.258 175.846 176.094 0.017 0.000 1.018 94 V CA -0.567 61.740 62.300 0.012 0.000 0.842 94 V CB 1.245 33.074 31.823 0.010 0.000 0.996 94 V HN 0.785 nan 8.190 nan 0.000 0.426 95 V N 1.792 121.717 119.914 0.018 0.000 3.126 95 V HA 0.646 4.744 4.120 -0.037 0.000 0.314 95 V C -0.141 175.967 176.094 0.023 0.000 1.138 95 V CA -1.308 61.002 62.300 0.017 0.000 1.034 95 V CB 1.980 33.810 31.823 0.012 0.000 1.075 95 V HN 0.666 nan 8.190 nan 0.000 0.442 96 K N 1.599 122.008 120.400 0.014 0.000 2.416 96 K HA 0.493 4.791 4.320 -0.037 0.000 0.283 96 K C 0.338 176.941 176.600 0.006 0.000 1.037 96 K CA 0.353 56.647 56.287 0.010 0.000 0.995 96 K CB 1.011 33.510 32.500 -0.003 0.000 0.938 96 K HN 1.103 nan 8.250 nan 0.000 0.475 97 A N 3.106 125.935 122.820 0.015 0.000 2.462 97 A HA -0.007 4.291 4.320 -0.037 0.000 0.243 97 A C 1.263 178.820 177.584 -0.045 0.000 1.076 97 A CA -0.111 51.935 52.037 0.016 0.000 0.773 97 A CB 0.832 19.855 19.000 0.038 0.000 1.010 97 A HN 0.768 nan 8.150 nan 0.000 0.493 98 K N 0.462 120.827 120.400 -0.059 0.000 2.097 98 K HA -0.046 4.252 4.320 -0.037 0.000 0.205 98 K C 0.275 176.596 176.600 -0.466 0.000 1.050 98 K CA 1.643 57.800 56.287 -0.217 0.000 0.938 98 K CB -0.346 32.048 32.500 -0.177 0.000 0.718 98 K HN 0.817 nan 8.250 nan 0.000 0.442 99 H N 0.181 119.245 119.070 -0.011 0.000 2.675 99 H HA 0.335 4.869 4.556 -0.037 0.000 0.258 99 H C -2.690 172.602 175.328 -0.061 0.000 1.271 99 H CA -2.263 53.769 56.048 -0.027 0.000 1.462 99 H CB 1.024 30.777 29.762 -0.016 0.000 1.467 99 H HN 0.295 nan 8.280 nan 0.000 0.501 100 P HA 0.015 nan 4.420 nan 0.000 0.267 100 P C -0.075 177.129 177.300 -0.159 0.000 1.200 100 P CA 0.226 63.238 63.100 -0.146 0.000 0.772 100 P CB 1.591 33.229 31.700 -0.103 0.000 0.855 101 E N 1.024 121.000 120.200 -0.372 0.000 2.199 101 E HA 0.550 4.878 4.350 -0.037 0.000 0.269 101 E C -1.273 175.258 176.600 -0.116 0.000 0.899 101 E CA -0.507 55.763 56.400 -0.217 0.000 0.772 101 E CB 1.574 31.184 29.700 -0.150 0.000 1.155 101 E HN 0.329 nan 8.360 nan 0.000 0.408 102 F N 1.764 121.570 119.950 -0.240 0.000 2.573 102 F HA 0.552 5.057 4.527 -0.037 0.000 0.316 102 F C 0.225 175.737 175.800 -0.480 0.000 1.148 102 F CA 0.418 58.234 58.000 -0.306 0.000 0.940 102 F CB 1.423 40.303 39.000 -0.199 0.000 1.214 102 F HN 0.667 nan 8.300 nan 0.000 0.448 103 G N 4.662 112.313 108.800 -1.914 0.000 2.568 103 G HA2 -0.155 3.783 3.960 -0.037 0.000 0.222 103 G HA3 -0.155 3.783 3.960 -0.037 0.000 0.222 103 G C -1.042 173.158 174.900 -1.167 0.000 1.321 103 G CA -0.799 43.042 45.100 -2.097 0.000 0.893 103 G HN 0.777 nan 8.290 nan 0.000 0.569 104 K N 0.776 120.805 120.400 -0.618 0.000 2.412 104 K HA 0.484 4.782 4.320 -0.037 0.000 0.281 104 K C -0.323 176.167 176.600 -0.183 0.000 1.027 104 K CA 0.708 56.868 56.287 -0.211 0.000 0.989 104 K CB 0.555 33.028 32.500 -0.046 0.000 0.935 104 K HN 0.539 nan 8.250 nan 0.000 0.475 105 T N 3.095 117.575 114.554 -0.124 0.000 2.952 105 T HA 0.189 4.517 4.350 -0.037 0.000 0.305 105 T C -0.835 173.818 174.700 -0.079 0.000 1.064 105 T CA -1.008 61.032 62.100 -0.100 0.000 1.008 105 T CB 1.464 70.277 68.868 -0.092 0.000 1.078 105 T HN 0.195 nan 8.240 nan 0.000 0.459 106 K N 2.388 122.750 120.400 -0.064 0.000 2.339 106 K HA 0.499 4.797 4.320 -0.037 0.000 0.286 106 K C -0.597 175.960 176.600 -0.070 0.000 1.050 106 K CA -0.335 55.916 56.287 -0.059 0.000 0.956 106 K CB 0.984 33.458 32.500 -0.043 0.000 0.990 106 K HN 0.379 nan 8.250 nan 0.000 0.475 107 V N 2.563 122.419 119.914 -0.096 0.000 2.448 107 V HA 0.203 4.302 4.120 -0.037 0.000 0.295 107 V C -0.119 175.927 176.094 -0.080 0.000 1.025 107 V CA -0.825 61.416 62.300 -0.098 0.000 0.859 107 V CB 1.999 33.710 31.823 -0.187 0.000 0.988 107 V HN 0.665 nan 8.190 nan 0.000 0.431 108 S N 3.876 119.538 115.700 -0.064 0.000 2.474 108 S HA 0.492 4.940 4.470 -0.037 0.000 0.276 108 S C 0.066 174.613 174.600 -0.088 0.000 1.227 108 S CA -0.360 57.799 58.200 -0.068 0.000 1.050 108 S CB 1.225 64.388 63.200 -0.062 0.000 0.939 108 S HN 0.463 nan 8.310 nan 0.000 0.490 112 S N 3.007 118.821 115.700 0.190 0.000 4.175 112 S HA 0.082 4.530 4.470 -0.037 0.000 0.193 112 S C 0.194 174.895 174.600 0.169 0.000 1.373 112 S CA -0.002 58.303 58.200 0.176 0.000 0.908 112 S CB -0.277 62.969 63.200 0.078 0.000 1.547 112 S HN 0.457 nan 8.310 nan 0.000 0.440 113 E N 1.455 121.787 120.200 0.220 0.000 2.336 113 E HA 0.353 4.681 4.350 -0.037 0.000 0.267 113 E C 0.404 176.982 176.600 -0.038 0.000 0.906 113 E CA -0.811 55.628 56.400 0.065 0.000 0.781 113 E CB 1.558 31.270 29.700 0.019 0.000 1.261 113 E HN 0.475 nan 8.360 nan 0.000 0.436 114 N N 0.441 119.051 118.700 -0.150 0.000 1.276 114 N HA -0.407 4.312 4.740 -0.037 0.000 0.137 114 N C 1.119 176.436 175.510 -0.323 0.000 0.642 114 N CA 2.169 55.060 53.050 -0.266 0.000 0.986 114 N CB -1.370 36.913 38.487 -0.340 0.000 1.277 114 N HN 0.630 nan 8.380 nan 0.000 0.495 115 I N -3.933 116.311 120.570 -0.545 0.000 2.700 115 I HA 0.099 4.247 4.170 -0.037 0.000 0.261 115 I C 0.996 176.780 176.117 -0.556 0.000 1.219 115 I CA 1.237 62.172 61.300 -0.609 0.000 1.463 115 I CB -0.545 36.967 38.000 -0.814 0.000 1.092 115 I HN 0.342 nan 8.210 nan 0.000 0.452 116 F N 2.344 122.267 119.950 -0.045 0.000 2.660 116 F HA 0.453 4.958 4.527 -0.037 0.000 0.302 116 F C 1.718 177.510 175.800 -0.014 0.000 1.103 116 F CA -0.580 57.429 58.000 0.015 0.000 1.340 116 F CB -0.603 38.450 39.000 0.088 0.000 1.048 116 F HN -0.001 nan 8.300 nan 0.000 0.551 117 G N -0.130 108.701 108.800 0.051 0.000 2.340 117 G HA2 0.360 4.298 3.960 -0.037 0.000 0.245 117 G HA3 0.360 4.298 3.960 -0.037 0.000 0.245 117 G C 1.137 176.044 174.900 0.012 0.000 1.294 117 G CA 0.216 45.331 45.100 0.025 0.000 0.896 117 G HN 0.651 nan 8.290 nan 0.000 0.522 118 G N 0.535 109.336 108.800 0.002 0.000 2.189 118 G HA2 -0.231 3.707 3.960 -0.037 0.000 0.267 118 G HA3 -0.231 3.707 3.960 -0.037 0.000 0.267 118 G C 0.390 175.222 174.900 -0.113 0.000 0.975 118 G CA 0.478 45.559 45.100 -0.031 0.000 0.644 118 G HN 0.718 nan 8.290 nan 0.000 0.537 119 L N 2.282 123.438 121.223 -0.111 0.000 2.417 119 L HA 0.488 4.806 4.340 -0.037 0.000 0.268 119 L C -0.842 175.891 176.870 -0.228 0.000 1.158 119 L CA -1.939 52.736 54.840 -0.274 0.000 0.819 119 L CB 0.225 42.224 42.059 -0.100 0.000 1.112 119 L HN 0.034 nan 8.230 nan 0.000 0.458 120 P HA 0.120 nan 4.420 nan 0.000 0.274 120 P C 0.275 177.512 177.300 -0.104 0.000 1.256 120 P CA -0.397 62.603 63.100 -0.167 0.000 0.795 120 P CB 0.464 32.077 31.700 -0.146 0.000 1.038 121 S N -1.781 113.878 115.700 -0.068 0.000 2.555 121 S HA -0.041 4.407 4.470 -0.037 0.000 0.230 121 S C 0.504 175.070 174.600 -0.056 0.000 0.978 121 S CA 0.421 58.585 58.200 -0.060 0.000 0.934 121 S CB -0.436 62.733 63.200 -0.051 0.000 0.766 121 S HN 0.657 nan 8.310 nan 0.000 0.533 122 E N 0.220 120.393 120.200 -0.045 0.000 2.304 122 E HA 0.622 4.950 4.350 -0.037 0.000 0.277 122 E C -1.179 175.414 176.600 -0.012 0.000 0.898 122 E CA -0.883 55.496 56.400 -0.036 0.000 0.764 122 E CB 1.768 31.452 29.700 -0.027 0.000 1.216 122 E HN 0.514 nan 8.360 nan 0.000 0.419 123 I N -0.601 119.957 120.570 -0.020 0.000 2.969 123 I HA 0.602 4.750 4.170 -0.037 0.000 0.307 123 I C -0.703 175.397 176.117 -0.028 0.000 1.149 123 I CA -0.806 60.509 61.300 0.025 0.000 1.008 123 I CB 2.479 40.515 38.000 0.061 0.000 1.232 123 I HN 0.224 nan 8.210 nan 0.000 0.435 124 T N 4.223 118.782 114.554 0.008 0.000 2.744 124 T HA 0.564 4.893 4.350 -0.037 0.000 0.291 124 T C -0.073 174.612 174.700 -0.025 0.000 0.957 124 T CA -0.455 61.638 62.100 -0.013 0.000 1.002 124 T CB 1.169 70.054 68.868 0.028 0.000 0.919 124 T HN 0.610 nan 8.240 nan 0.000 0.468 125 V N 0.791 120.654 119.914 -0.086 0.000 2.960 125 V HA 0.666 4.764 4.120 -0.037 0.000 0.315 125 V C -0.784 175.384 176.094 0.123 0.000 1.087 125 V CA -1.423 60.834 62.300 -0.072 0.000 0.982 125 V CB 2.106 33.593 31.823 -0.561 0.000 1.039 125 V HN 0.918 nan 8.190 nan 0.000 0.437 126 W N 2.487 123.848 121.300 0.103 0.000 2.335 126 W HA 0.489 5.127 4.660 -0.037 0.000 0.306 126 W C -0.573 176.087 176.519 0.237 0.000 1.216 126 W CA -0.026 57.389 57.345 0.116 0.000 1.237 126 W CB 1.358 30.905 29.460 0.144 0.000 1.243 126 W HN 0.751 nan 8.180 nan 0.000 0.493 127 E N 3.949 123.906 120.200 -0.404 0.000 2.221 127 E HA 0.178 4.506 4.350 -0.037 0.000 0.268 127 E C -0.803 175.685 176.600 -0.187 0.000 0.933 127 E CA -0.740 55.635 56.400 -0.042 0.000 0.809 127 E CB 2.093 31.805 29.700 0.020 0.000 1.190 127 E HN 0.349 nan 8.360 nan 0.000 0.406 128 N N 1.739 120.609 118.700 0.283 0.000 2.976 128 N HA 0.064 4.782 4.740 -0.037 0.000 0.220 128 N C -2.124 173.613 175.510 0.379 0.000 1.428 128 N CA -0.319 52.928 53.050 0.329 0.000 0.748 128 N CB -0.049 38.679 38.487 0.401 0.000 1.484 128 N HN 0.636 nan 8.380 nan 0.000 0.578 129 H N -0.674 118.497 119.070 0.167 0.000 3.029 129 H HA 0.559 5.093 4.556 -0.036 0.000 0.358 129 H C -0.600 174.777 175.328 0.083 0.000 1.129 129 H CA -0.817 55.301 56.048 0.117 0.000 1.230 129 H CB 0.871 30.689 29.762 0.093 0.000 1.827 129 H HN -0.049 nan 8.280 nan 0.000 0.530 130 N N 1.292 120.021 118.700 0.048 0.000 2.282 130 N HA 0.048 4.766 4.740 -0.037 0.000 0.185 130 N C -0.654 174.886 175.510 0.049 0.000 1.099 130 N CA 0.229 53.278 53.050 -0.002 0.000 0.878 130 N CB 0.532 39.024 38.487 0.008 0.000 0.993 130 N HN 0.634 nan 8.380 nan 0.000 0.481 131 D N 0.550 121.031 120.400 0.135 0.000 2.392 131 D HA 0.322 4.940 4.640 -0.037 0.000 0.246 131 D C 0.097 176.522 176.300 0.209 0.000 1.013 131 D CA -0.252 53.821 54.000 0.122 0.000 0.993 131 D CB 2.005 42.847 40.800 0.069 0.000 1.219 131 D HN 0.197 nan 8.370 nan 0.000 0.538 132 E N -0.703 119.569 120.200 0.120 0.000 2.433 132 E HA 0.537 4.865 4.350 -0.037 0.000 0.278 132 E C -0.998 175.617 176.600 0.025 0.000 0.976 132 E CA -0.834 55.624 56.400 0.097 0.000 0.793 132 E CB 1.338 31.121 29.700 0.138 0.000 1.311 132 E HN 0.230 nan 8.360 nan 0.000 0.460 133 I N 2.448 123.011 120.570 -0.012 0.000 2.371 133 I HA 0.336 4.484 4.170 -0.037 0.000 0.290 133 I C 0.148 176.227 176.117 -0.063 0.000 1.028 133 I CA -0.563 60.701 61.300 -0.060 0.000 1.345 133 I CB 0.282 38.201 38.000 -0.134 0.000 1.407 133 I HN 0.480 nan 8.210 nan 0.000 0.501 134 I N 2.865 123.401 120.570 -0.056 0.000 3.002 134 I HA 0.595 4.744 4.170 -0.037 0.000 0.310 134 I C -0.311 175.770 176.117 -0.060 0.000 1.087 134 I CA -0.946 60.324 61.300 -0.050 0.000 1.017 134 I CB 1.858 39.846 38.000 -0.020 0.000 1.226 134 I HN 0.496 nan 8.210 nan 0.000 0.443 135 N N 1.551 120.219 118.700 -0.053 0.000 2.738 135 N HA -0.178 4.540 4.740 -0.037 0.000 0.249 135 N C -0.754 174.723 175.510 -0.056 0.000 1.047 135 N CA 0.474 53.499 53.050 -0.041 0.000 0.707 135 N CB -1.412 37.063 38.487 -0.020 0.000 0.937 135 N HN 0.656 nan 8.380 nan 0.000 0.545 136 L N 1.204 122.363 121.223 -0.107 0.000 2.477 136 L HA 0.234 4.552 4.340 -0.037 0.000 0.272 136 L C -1.449 175.408 176.870 -0.021 0.000 1.157 136 L CA -0.834 53.916 54.840 -0.150 0.000 0.889 136 L CB 0.069 41.939 42.059 -0.315 0.000 1.158 136 L HN 0.096 nan 8.230 nan 0.000 0.473 137 P HA 0.055 nan 4.420 nan 0.000 0.269 137 P C -0.094 177.220 177.300 0.023 0.000 1.217 137 P CA -0.149 62.994 63.100 0.072 0.000 0.783 137 P CB 0.515 32.286 31.700 0.120 0.000 0.898 138 D N 0.038 120.413 120.400 -0.043 0.000 2.378 138 D HA -0.104 4.514 4.640 -0.037 0.000 0.222 138 D C 0.743 176.932 176.300 -0.184 0.000 0.980 138 D CA 0.860 54.807 54.000 -0.087 0.000 0.907 138 D CB -0.210 40.548 40.800 -0.069 0.000 0.899 138 D HN 0.427 nan 8.370 nan 0.000 0.527 139 D N -0.262 119.962 120.400 -0.294 0.000 2.350 139 D HA -0.081 4.538 4.640 -0.037 0.000 0.216 139 D C 0.253 176.001 176.300 -0.920 0.000 0.968 139 D CA 0.542 54.161 54.000 -0.635 0.000 0.894 139 D CB 0.190 40.539 40.800 -0.752 0.000 0.909 139 D HN 0.199 nan 8.370 nan 0.000 0.520 140 F N 0.503 120.246 119.950 -0.345 0.000 2.492 140 F HA 0.256 4.762 4.527 -0.035 0.000 0.327 140 F C 0.776 176.393 175.800 -0.305 0.000 1.079 140 F CA -0.730 57.089 58.000 -0.302 0.000 0.967 140 F CB 1.677 40.542 39.000 -0.224 0.000 1.169 140 F HN -0.462 nan 8.300 nan 0.000 0.472 141 T N 4.004 118.418 114.554 -0.233 0.000 2.767 141 T HA 0.324 4.652 4.350 -0.037 0.000 0.288 141 T C -0.605 173.946 174.700 -0.249 0.000 0.963 141 T CA -0.413 61.443 62.100 -0.407 0.000 1.019 141 T CB 0.821 69.160 68.868 -0.881 0.000 0.923 141 T HN 0.321 nan 8.240 nan 0.000 0.468 142 L N 3.855 125.026 121.223 -0.087 0.000 2.433 142 L HA 0.485 4.803 4.340 -0.037 0.000 0.275 142 L C 0.902 177.824 176.870 0.086 0.000 1.128 142 L CA 0.287 55.133 54.840 0.010 0.000 0.875 142 L CB 0.068 42.126 42.059 -0.001 0.000 1.171 142 L HN 0.808 nan 8.230 nan 0.000 0.463 143 A N 4.374 127.221 122.820 0.044 0.000 2.167 143 A HA 0.803 5.101 4.320 -0.037 0.000 0.208 143 A C 0.613 178.042 177.584 -0.258 0.000 1.198 143 A CA 0.599 52.633 52.037 -0.007 0.000 0.863 143 A CB 0.079 19.031 19.000 -0.081 0.000 0.904 143 A HN 0.849 nan 8.150 nan 0.000 0.484 144 A N -0.996 121.696 122.820 -0.213 0.000 2.574 144 A HA 0.738 5.036 4.320 -0.037 0.000 0.297 144 A C -0.636 176.934 177.584 -0.024 0.000 1.062 144 A CA -0.216 51.729 52.037 -0.153 0.000 0.686 144 A CB 1.182 20.075 19.000 -0.178 0.000 1.285 144 A HN 0.316 nan 8.150 nan 0.000 0.403 145 S N -0.278 115.411 115.700 -0.019 0.000 2.607 145 S HA 0.853 5.301 4.470 -0.037 0.000 0.273 145 S C -0.230 174.370 174.600 0.000 0.000 1.148 145 S CA -0.035 58.169 58.200 0.006 0.000 0.833 145 S CB 1.895 65.088 63.200 -0.011 0.000 1.130 145 S HN 1.660 nan 8.310 nan 0.000 0.470 146 S N 0.425 116.134 115.700 0.016 0.000 2.726 146 S HA 0.811 5.259 4.470 -0.037 0.000 0.308 146 S C 1.035 175.629 174.600 -0.010 0.000 1.115 146 S CA -0.224 57.975 58.200 -0.001 0.000 0.965 146 S CB 1.202 64.410 63.200 0.014 0.000 1.145 146 S HN 0.917 nan 8.310 nan 0.000 0.532 147 A N 0.789 123.591 122.820 -0.031 0.000 1.972 147 A HA 0.032 4.330 4.320 -0.037 0.000 0.219 147 A C 2.007 179.554 177.584 -0.060 0.000 1.169 147 A CA 1.964 53.971 52.037 -0.049 0.000 0.635 147 A CB -1.504 17.455 19.000 -0.068 0.000 0.810 147 A HN 1.133 nan 8.150 nan 0.000 0.446 148 T N -5.468 109.058 114.554 -0.048 0.000 3.022 148 T HA 0.282 4.610 4.350 -0.037 0.000 0.250 148 T C 0.301 175.045 174.700 0.073 0.000 1.060 148 T CA 0.370 62.444 62.100 -0.042 0.000 1.013 148 T CB -0.456 68.374 68.868 -0.063 0.000 0.982 148 T HN 0.591 nan 8.240 nan 0.000 0.508 149 C N 1.675 121.022 119.300 0.078 0.000 2.789 149 C HA 0.447 4.885 4.460 -0.037 0.000 0.367 149 C C 1.412 176.447 174.990 0.075 0.000 1.062 149 C CA -0.675 58.413 59.018 0.117 0.000 1.297 149 C CB 0.753 28.624 27.740 0.218 0.000 1.794 149 C HN 0.555 nan 8.230 nan 0.000 0.474 150 Q N 2.651 122.481 119.800 0.050 0.000 2.061 150 Q HA -0.071 4.247 4.340 -0.037 0.000 0.204 150 Q C 0.518 176.533 176.000 0.026 0.000 0.984 150 Q CA 1.683 57.500 55.803 0.023 0.000 0.846 150 Q CB 0.265 29.006 28.738 0.006 0.000 0.902 150 Q HN 0.742 nan 8.270 nan 0.000 0.421 151 V N 2.476 122.405 119.914 0.026 0.000 2.284 151 V HA 0.068 4.166 4.120 -0.037 0.000 0.260 151 V C 0.439 176.588 176.094 0.093 0.000 1.084 151 V CA -0.132 62.188 62.300 0.033 0.000 0.894 151 V CB 1.056 32.849 31.823 -0.050 0.000 1.119 151 V HN 0.328 nan 8.190 nan 0.000 0.484 152 Q N 2.687 122.567 119.800 0.134 0.000 2.396 152 Q HA 0.291 4.609 4.340 -0.037 0.000 0.220 152 Q C 0.949 177.091 176.000 0.237 0.000 0.900 152 Q CA 0.642 56.569 55.803 0.207 0.000 0.925 152 Q CB 1.778 30.667 28.738 0.252 0.000 1.065 152 Q HN 0.794 nan 8.270 nan 0.000 0.535 153 G N 0.944 109.878 108.800 0.223 0.000 2.766 153 G HA2 0.525 4.463 3.960 -0.037 0.000 0.297 153 G HA3 0.525 4.463 3.960 -0.037 0.000 0.297 153 G C -1.359 173.722 174.900 0.301 0.000 1.431 153 G CA -0.616 44.629 45.100 0.241 0.000 1.042 153 G HN 0.071 nan 8.290 nan 0.000 0.542 154 F N -0.090 120.001 119.950 0.236 0.000 2.713 154 F HA 0.852 5.356 4.527 -0.037 0.000 0.311 154 F C -1.614 174.394 175.800 0.346 0.000 1.141 154 F CA -2.087 55.996 58.000 0.138 0.000 0.939 154 F CB 1.383 40.315 39.000 -0.113 0.000 1.325 154 F HN 0.815 nan 8.300 nan 0.000 0.453 155 Y N -1.068 119.524 120.300 0.486 0.000 2.513 155 Y HA 0.494 5.021 4.550 -0.037 0.000 0.340 155 Y C -1.097 175.077 175.900 0.456 0.000 1.055 155 Y CA -1.371 56.958 58.100 0.381 0.000 1.020 155 Y CB 0.783 39.489 38.460 0.410 0.000 1.301 155 Y HN 1.009 nan 8.280 nan 0.000 0.453 156 H N 3.837 123.138 119.070 0.385 0.000 2.848 156 H HA 0.200 4.734 4.556 -0.036 0.000 0.341 156 H C 0.264 175.626 175.328 0.056 0.000 1.060 156 H CA 0.667 56.702 56.048 -0.023 0.000 1.444 156 H CB 1.518 31.108 29.762 -0.287 0.000 1.446 156 H HN 0.966 nan 8.280 nan 0.000 0.583 157 K N 1.697 121.941 120.400 -0.260 0.000 2.211 157 K HA -0.074 4.224 4.320 -0.037 0.000 0.203 157 K C 1.520 178.181 176.600 0.101 0.000 1.050 157 K CA 1.668 57.936 56.287 -0.032 0.000 0.945 157 K CB 0.401 32.792 32.500 -0.181 0.000 0.732 157 K HN 0.670 nan 8.250 nan 0.000 0.451 158 T N -2.880 111.818 114.554 0.241 0.000 2.954 158 T HA 0.203 4.531 4.350 -0.037 0.000 0.252 158 T C 0.664 175.460 174.700 0.159 0.000 0.983 158 T CA -0.530 61.685 62.100 0.192 0.000 0.941 158 T CB 0.368 69.323 68.868 0.144 0.000 1.141 158 T HN -0.098 nan 8.240 nan 0.000 0.500 159 R N 2.172 122.765 120.500 0.156 0.000 2.604 159 R HA 0.488 4.806 4.340 -0.037 0.000 0.287 159 R C -2.787 173.453 176.300 -0.100 0.000 0.970 159 R CA -2.425 53.612 56.100 -0.104 0.000 0.946 159 R CB 0.987 31.005 30.300 -0.470 0.000 1.127 159 R HN 0.053 nan 8.270 nan 0.000 0.473 160 P HA 0.153 nan 4.420 nan 0.000 0.225 160 P C -0.824 176.261 177.300 -0.358 0.000 1.813 160 P CA 0.329 63.362 63.100 -0.112 0.000 1.013 160 P CB -0.126 31.667 31.700 0.155 0.000 1.961 161 I N 2.802 122.968 120.570 -0.673 0.000 2.466 161 I HA 0.405 4.553 4.170 -0.037 0.000 0.289 161 I C -0.511 175.242 176.117 -0.606 0.000 1.026 161 I CA -0.994 60.075 61.300 -0.385 0.000 1.078 161 I CB 1.632 39.589 38.000 -0.071 0.000 1.249 161 I HN 0.043 nan 8.210 nan 0.000 0.429 162 Y N 4.148 124.455 120.300 0.012 0.000 2.524 162 Y HA 0.847 5.375 4.550 -0.037 0.000 0.347 162 Y C -0.108 175.550 175.900 -0.403 0.000 1.005 162 Y CA -1.069 56.945 58.100 -0.144 0.000 1.025 162 Y CB 2.224 40.581 38.460 -0.172 0.000 1.275 162 Y HN 0.569 nan 8.280 nan 0.000 0.460 163 A N 1.031 123.553 122.820 -0.496 0.000 2.517 163 A HA 0.766 5.064 4.320 -0.037 0.000 0.297 163 A C -0.985 176.227 177.584 -0.620 0.000 1.050 163 A CA -0.660 50.913 52.037 -0.773 0.000 0.694 163 A CB 1.251 19.361 19.000 -1.483 0.000 1.277 163 A HN 0.812 nan 8.150 nan 0.000 0.400 164 T N -0.594 113.624 114.554 -0.561 0.000 2.841 164 T HA 0.457 4.785 4.350 -0.037 0.000 0.285 164 T C 0.452 174.816 174.700 -0.560 0.000 0.991 164 T CA -0.425 61.271 62.100 -0.673 0.000 0.966 164 T CB 1.761 69.890 68.868 -1.233 0.000 0.962 164 T HN 0.577 nan 8.240 nan 0.000 0.438 165 Q N 2.090 121.679 119.800 -0.352 0.000 2.224 165 Q HA 0.129 4.447 4.340 -0.037 0.000 0.203 165 Q C 0.350 176.194 176.000 -0.259 0.000 0.970 165 Q CA 1.024 56.666 55.803 -0.268 0.000 0.865 165 Q CB -0.471 28.133 28.738 -0.223 0.000 0.922 165 Q HN 0.820 nan 8.270 nan 0.000 0.445 166 F N -1.317 118.569 119.950 -0.108 0.000 2.348 166 F HA 0.459 4.964 4.527 -0.036 0.000 0.308 166 F C 0.103 175.845 175.800 -0.097 0.000 1.175 166 F CA -0.996 56.993 58.000 -0.018 0.000 1.080 166 F CB 0.266 39.321 39.000 0.092 0.000 1.341 166 F HN -0.112 nan 8.300 nan 0.000 0.518 167 H N 1.765 121.108 119.070 0.455 0.000 2.700 167 H HA 0.207 4.741 4.556 -0.036 0.000 0.269 167 H C -1.898 173.671 175.328 0.402 0.000 1.222 167 H CA -1.538 54.713 56.048 0.337 0.000 1.254 167 H CB 0.929 30.921 29.762 0.383 0.000 1.413 167 H HN 0.412 nan 8.280 nan 0.000 0.507 168 P HA -0.138 nan 4.420 nan 0.000 0.226 168 P C 1.234 178.829 177.300 0.492 0.000 1.153 168 P CA 0.857 64.207 63.100 0.418 0.000 0.777 168 P CB 0.443 32.231 31.700 0.146 0.000 0.794 169 E N 0.279 120.777 120.200 0.496 0.000 2.481 169 E HA 0.016 4.344 4.350 -0.037 0.000 0.195 169 E C 0.221 176.870 176.600 0.082 0.000 1.047 169 E CA 0.226 56.790 56.400 0.272 0.000 0.867 169 E CB -0.536 29.299 29.700 0.226 0.000 0.858 169 E HN 0.048 nan 8.360 nan 0.000 0.513 170 V N 2.686 122.666 119.914 0.111 0.000 2.509 170 V HA 0.022 4.120 4.120 -0.037 0.000 0.284 170 V C 0.905 176.935 176.094 -0.107 0.000 1.047 170 V CA -0.362 61.889 62.300 -0.081 0.000 0.952 170 V CB 1.524 33.248 31.823 -0.165 0.000 0.988 170 V HN 0.009 nan 8.190 nan 0.000 0.469 171 E N 1.896 121.920 120.200 -0.293 0.000 2.160 171 E HA -0.185 4.143 4.350 -0.037 0.000 0.195 171 E C 1.702 178.139 176.600 -0.272 0.000 0.991 171 E CA 1.380 57.590 56.400 -0.316 0.000 0.810 171 E CB -0.224 29.205 29.700 -0.452 0.000 0.742 171 E HN 0.712 nan 8.360 nan 0.000 0.466 172 H N -0.127 118.886 119.070 -0.094 0.000 2.559 172 H HA 0.091 4.625 4.556 -0.037 0.000 0.273 172 H C 0.081 175.477 175.328 0.113 0.000 1.000 172 H CA 0.838 56.893 56.048 0.011 0.000 1.195 172 H CB -0.237 29.553 29.762 0.047 0.000 1.368 172 H HN -0.000 nan 8.280 nan 0.000 0.592 173 T N 3.104 117.783 114.554 0.209 0.000 2.729 173 T HA 0.126 4.454 4.350 -0.037 0.000 0.296 173 T C 0.576 175.345 174.700 0.114 0.000 0.928 173 T CA -0.426 61.796 62.100 0.203 0.000 1.045 173 T CB 1.054 70.104 68.868 0.304 0.000 0.902 173 T HN 0.246 nan 8.240 nan 0.000 0.500 174 Q N 2.110 121.957 119.800 0.079 0.000 2.300 174 Q HA 0.087 4.405 4.340 -0.037 0.000 0.280 174 Q C -0.182 175.896 176.000 0.131 0.000 1.033 174 Q CA 0.049 55.844 55.803 -0.013 0.000 0.903 174 Q CB 0.115 28.885 28.738 0.053 0.000 1.195 174 Q HN 0.797 nan 8.270 nan 0.000 0.386 175 Y N -0.123 120.224 120.300 0.078 0.000 4.409 175 Y HA -0.307 4.221 4.550 -0.037 0.000 0.228 175 Y C 1.421 177.404 175.900 0.139 0.000 1.108 175 Y CA 0.511 58.667 58.100 0.094 0.000 1.955 175 Y CB -2.048 36.465 38.460 0.088 0.000 1.615 175 Y HN 0.929 nan 8.280 nan 0.000 0.665 176 G N -0.054 108.891 108.800 0.243 0.000 2.421 176 G HA2 -0.275 3.663 3.960 -0.037 0.000 0.216 176 G HA3 -0.275 3.663 3.960 -0.037 0.000 0.216 176 G C 1.612 176.717 174.900 0.342 0.000 1.171 176 G CA 1.109 46.389 45.100 0.300 0.000 0.775 176 G HN 0.491 nan 8.290 nan 0.000 0.543 177 R N 0.073 120.716 120.500 0.238 0.000 2.105 177 R HA -0.093 4.225 4.340 -0.037 0.000 0.239 177 R C 2.191 178.627 176.300 0.226 0.000 1.135 177 R CA 1.575 57.805 56.100 0.216 0.000 0.967 177 R CB -0.173 30.176 30.300 0.082 0.000 0.861 177 R HN 0.249 nan 8.270 nan 0.000 0.442 178 D N 0.248 120.766 120.400 0.197 0.000 2.144 178 D HA -0.125 4.493 4.640 -0.037 0.000 0.200 178 D C 1.815 178.180 176.300 0.108 0.000 0.978 178 D CA 0.952 55.051 54.000 0.165 0.000 0.833 178 D CB -0.103 40.834 40.800 0.228 0.000 0.961 178 D HN 0.265 nan 8.370 nan 0.000 0.470 179 I N -0.007 120.618 120.570 0.091 0.000 2.208 179 I HA -0.284 3.864 4.170 -0.037 0.000 0.245 179 I C 2.038 178.064 176.117 -0.152 0.000 1.097 179 I CA 0.904 62.147 61.300 -0.094 0.000 1.363 179 I CB -0.240 37.668 38.000 -0.152 0.000 1.051 179 I HN -0.084 nan 8.210 nan 0.000 0.413 180 F N 0.928 120.883 119.950 0.008 0.000 2.146 180 F HA -0.148 4.357 4.527 -0.037 0.000 0.298 180 F C 2.726 178.557 175.800 0.052 0.000 1.096 180 F CA 1.386 59.409 58.000 0.039 0.000 1.275 180 F CB -0.494 38.522 39.000 0.028 0.000 1.008 180 F HN -0.121 nan 8.300 nan 0.000 0.480 181 R N 0.073 120.689 120.500 0.194 0.000 2.091 181 R HA -0.170 4.148 4.340 -0.037 0.000 0.238 181 R C 1.939 178.260 176.300 0.035 0.000 1.136 181 R CA 1.519 57.676 56.100 0.095 0.000 0.959 181 R CB -0.586 29.757 30.300 0.071 0.000 0.856 181 R HN 0.259 nan 8.270 nan 0.000 0.437 182 N N 0.471 119.174 118.700 0.004 0.000 2.120 182 N HA -0.180 4.538 4.740 -0.037 0.000 0.188 182 N C 1.462 176.915 175.510 -0.095 0.000 1.024 182 N CA 1.112 54.121 53.050 -0.069 0.000 0.852 182 N CB -0.384 38.028 38.487 -0.125 0.000 1.003 182 N HN 0.115 nan 8.380 nan 0.000 0.424 183 F N 1.507 121.316 119.950 -0.235 0.000 2.186 183 F HA 0.051 4.557 4.527 -0.036 0.000 0.299 183 F C 2.039 177.771 175.800 -0.115 0.000 1.090 183 F CA 0.735 58.588 58.000 -0.246 0.000 1.307 183 F CB -0.248 38.599 39.000 -0.254 0.000 1.019 183 F HN -0.060 nan 8.300 nan 0.000 0.489 184 I N -0.077 120.431 120.570 -0.103 0.000 2.179 184 I HA -0.243 3.905 4.170 -0.037 0.000 0.242 184 I C 2.768 178.781 176.117 -0.173 0.000 1.088 184 I CA 1.440 62.649 61.300 -0.151 0.000 1.357 184 I CB -1.346 36.648 38.000 -0.010 0.000 1.051 184 I HN 0.267 nan 8.210 nan 0.000 0.409 185 G N 1.183 109.912 108.800 -0.118 0.000 2.440 185 G HA2 -0.241 3.697 3.960 -0.037 0.000 0.218 185 G HA3 -0.241 3.697 3.960 -0.037 0.000 0.218 185 G C 1.689 176.514 174.900 -0.125 0.000 1.154 185 G CA 0.805 45.845 45.100 -0.100 0.000 0.767 185 G HN 0.316 nan 8.290 nan 0.000 0.552 186 I N 0.355 120.811 120.570 -0.189 0.000 2.179 186 I HA -0.200 3.948 4.170 -0.037 0.000 0.242 186 I C 2.842 178.869 176.117 -0.149 0.000 1.088 186 I CA 0.767 61.966 61.300 -0.168 0.000 1.357 186 I CB -0.266 37.594 38.000 -0.234 0.000 1.051 186 I HN 0.194 nan 8.210 nan 0.000 0.409 187 C N 0.580 119.684 119.300 -0.326 0.000 2.413 187 C HA -0.160 4.278 4.460 -0.037 0.000 0.277 187 C C 3.152 178.098 174.990 -0.073 0.000 1.265 187 C CA 0.864 59.734 59.018 -0.245 0.000 1.752 187 C CB -1.393 26.096 27.740 -0.419 0.000 1.998 187 C HN 0.603 nan 8.230 nan 0.000 0.489 188 A N 0.163 122.931 122.820 -0.086 0.000 1.898 188 A HA -0.165 4.133 4.320 -0.037 0.000 0.216 188 A C 2.338 179.918 177.584 -0.006 0.000 1.181 188 A CA 2.188 54.202 52.037 -0.038 0.000 0.620 188 A CB -0.880 18.091 19.000 -0.047 0.000 0.819 188 A HN 0.569 nan 8.150 nan 0.000 0.442 189 S N -1.910 113.786 115.700 -0.007 0.000 2.368 189 S HA -0.197 4.251 4.470 -0.037 0.000 0.224 189 S C 1.922 176.540 174.600 0.029 0.000 1.029 189 S CA 1.463 59.666 58.200 0.004 0.000 0.988 189 S CB -0.634 62.563 63.200 -0.005 0.000 0.838 189 S HN 0.608 nan 8.310 nan 0.000 0.462 190 Y N 2.430 122.711 120.300 -0.032 0.000 2.114 190 Y HA -0.171 4.360 4.550 -0.033 0.000 0.282 190 Y C 2.623 178.534 175.900 0.019 0.000 1.165 190 Y CA 2.365 60.465 58.100 0.000 0.000 1.148 190 Y CB -0.476 37.993 38.460 0.015 0.000 0.972 190 Y HN 0.287 nan 8.280 nan 0.000 0.504 191 R N 0.137 120.729 120.500 0.153 0.000 2.091 191 R HA -0.186 4.132 4.340 -0.037 0.000 0.238 191 R C 2.071 178.369 176.300 -0.003 0.000 1.136 191 R CA 1.881 58.032 56.100 0.085 0.000 0.959 191 R CB -0.182 30.159 30.300 0.069 0.000 0.856 191 R HN 0.299 nan 8.270 nan 0.000 0.437 192 E N 0.591 120.783 120.200 -0.013 0.000 2.072 192 E HA -0.167 4.161 4.350 -0.037 0.000 0.191 192 E C 2.058 178.643 176.600 -0.025 0.000 0.985 192 E CA 1.172 57.562 56.400 -0.016 0.000 0.801 192 E CB -0.197 29.495 29.700 -0.013 0.000 0.750 192 E HN 0.466 nan 8.360 nan 0.000 0.452 193 I N 1.341 121.865 120.570 -0.077 0.000 2.226 193 I HA -0.292 3.857 4.170 -0.037 0.000 0.245 193 I C 2.320 178.451 176.117 0.023 0.000 1.100 193 I CA 1.031 62.277 61.300 -0.090 0.000 1.374 193 I CB -0.129 37.730 38.000 -0.236 0.000 1.057 193 I HN 0.024 nan 8.210 nan 0.000 0.413 194 Q N 0.707 120.460 119.800 -0.077 0.000 2.167 194 Q HA -0.147 4.171 4.340 -0.037 0.000 0.202 194 Q C 2.043 178.083 176.000 0.067 0.000 0.970 194 Q CA 1.216 57.049 55.803 0.049 0.000 0.855 194 Q CB -0.381 28.325 28.738 -0.054 0.000 0.911 194 Q HN 0.466 nan 8.270 nan 0.000 0.438 195 K N 0.711 121.129 120.400 0.031 0.000 2.360 195 K HA -0.079 4.219 4.320 -0.037 0.000 0.201 195 K C 0.684 177.295 176.600 0.019 0.000 1.046 195 K CA 0.303 56.600 56.287 0.016 0.000 0.945 195 K CB 0.121 32.627 32.500 0.010 0.000 0.750 195 K HN 0.251 nan 8.250 nan 0.000 0.464 196 E N -0.243 120.005 120.200 0.080 0.000 2.319 196 E HA 0.102 4.430 4.350 -0.037 0.000 0.268 196 E C -0.047 176.590 176.600 0.061 0.000 1.050 196 E CA -0.077 56.390 56.400 0.112 0.000 0.878 196 E CB 0.759 30.576 29.700 0.196 0.000 1.066 196 E HN 0.254 nan 8.360 nan 0.000 0.406 197 N N 3.780 122.500 118.700 0.035 0.000 3.052 197 N HA 0.180 4.898 4.740 -0.037 0.000 0.302 197 N C -0.558 174.918 175.510 -0.056 0.000 1.332 197 N CA -0.185 52.819 53.050 -0.077 0.000 1.129 197 N CB -0.553 37.910 38.487 -0.040 0.000 1.436 197 N HN 0.334 nan 8.380 nan 0.000 0.536 198 F N 0.000 119.936 119.950 -0.024 0.000 2.286 198 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 198 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 198 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574