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 1yob_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKIGLFFGSN TGKTRKVAKS IKKRFDDETM SDALNVNRVS AEDFAQYQFL DATA SEQUENCE ILGTPTLGEG ELPGLSSDAE NESWEEFLPK IEGLDFSGKT VALFGLGDQV DATA SEQUENCE GYPENYLDAL GELYSFFKDR GAKIVGSWST DGYEFESSEA VVDGKFVGLA DATA SEQUENCE LDLDNQSGKT DERVAAWLAQ IAPEFGLSL 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 0.000 177.506 177.584 -0.129 0.000 1.274 1 A CA 0.000 51.906 52.037 -0.219 0.000 0.836 1 A CB 0.000 18.891 19.000 -0.181 0.000 0.831 2 K N 0.573 120.946 120.400 -0.044 0.000 2.295 2 K HA 0.499 4.818 4.320 -0.002 0.000 0.270 2 K C -0.937 175.721 176.600 0.097 0.000 1.011 2 K CA 0.191 56.509 56.287 0.051 0.000 0.953 2 K CB 0.286 32.864 32.500 0.131 0.000 0.956 2 K HN 0.410 nan 8.250 nan 0.000 0.477 3 I N 2.064 122.612 120.570 -0.037 0.000 2.342 3 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 3 I C 0.791 176.685 176.117 -0.371 0.000 1.010 3 I CA -0.362 60.816 61.300 -0.204 0.000 1.308 3 I CB 1.432 39.154 38.000 -0.464 0.000 1.400 3 I HN 0.609 nan 8.210 nan 0.000 0.488 4 G N 7.585 116.039 108.800 -0.577 0.000 2.356 4 G HA2 0.386 4.345 3.960 -0.002 0.000 0.300 4 G HA3 0.386 4.345 3.960 -0.002 0.000 0.300 4 G C -0.552 173.947 174.900 -0.667 0.000 1.107 4 G CA -0.442 43.918 45.100 -1.232 0.000 0.960 4 G HN 0.547 nan 8.290 nan 0.000 0.418 5 L N 3.550 124.324 121.223 -0.750 0.000 2.255 5 L HA 0.594 4.933 4.340 -0.002 0.000 0.289 5 L C -1.071 175.487 176.870 -0.520 0.000 1.046 5 L CA -0.640 53.985 54.840 -0.359 0.000 0.816 5 L CB 0.231 42.179 42.059 -0.184 0.000 1.197 5 L HN 0.341 nan 8.230 nan 0.000 0.427 6 F N 5.085 125.098 119.950 0.105 0.000 2.546 6 F HA 0.620 5.148 4.527 0.001 0.000 0.320 6 F C -0.083 175.863 175.800 0.243 0.000 1.076 6 F CA -0.664 57.394 58.000 0.097 0.000 0.928 6 F CB 1.911 40.968 39.000 0.096 0.000 1.189 6 F HN 0.351 nan 8.300 nan 0.000 0.465 7 F N -0.584 119.429 119.950 0.106 0.000 2.686 7 F HA 0.951 5.477 4.527 -0.003 0.000 0.311 7 F C -0.868 174.844 175.800 -0.146 0.000 1.128 7 F CA -1.445 56.611 58.000 0.093 0.000 0.946 7 F CB 1.515 40.584 39.000 0.116 0.000 1.336 7 F HN 0.639 nan 8.300 nan 0.000 0.457 8 G N 0.422 109.310 108.800 0.147 0.000 2.591 8 G HA2 0.601 4.560 3.960 -0.002 0.000 0.306 8 G HA3 0.601 4.560 3.960 -0.002 0.000 0.306 8 G C -1.927 173.131 174.900 0.264 0.000 1.334 8 G CA -0.816 44.238 45.100 -0.077 0.000 0.981 8 G HN 0.973 nan 8.290 nan 0.000 0.491 9 S N -0.035 115.771 115.700 0.177 0.000 2.565 9 S HA 0.519 4.988 4.470 -0.002 0.000 0.269 9 S C -0.132 174.532 174.600 0.107 0.000 1.153 9 S CA -0.607 57.711 58.200 0.196 0.000 0.835 9 S CB 2.065 65.444 63.200 0.298 0.000 1.122 9 S HN 0.557 nan 8.310 nan 0.000 0.462 10 N N 0.065 118.814 118.700 0.082 0.000 2.474 10 N HA 0.128 4.867 4.740 -0.002 0.000 0.224 10 N C 0.927 176.466 175.510 0.048 0.000 1.092 10 N CA 1.180 54.261 53.050 0.052 0.000 0.844 10 N CB 0.744 39.253 38.487 0.036 0.000 1.381 10 N HN 0.675 nan 8.380 nan 0.000 0.458 11 T N -3.031 111.552 114.554 0.049 0.000 3.215 11 T HA 0.446 4.795 4.350 -0.002 0.000 0.271 11 T C 1.111 175.833 174.700 0.037 0.000 1.012 11 T CA 0.222 62.345 62.100 0.039 0.000 0.899 11 T CB 0.263 69.151 68.868 0.033 0.000 1.089 11 T HN 0.253 nan 8.240 nan 0.000 0.552 12 G N 1.756 110.586 108.800 0.050 0.000 2.234 12 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 12 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 12 G C 0.976 175.878 174.900 0.003 0.000 0.987 12 G CA 0.588 45.708 45.100 0.033 0.000 0.625 12 G HN 0.518 nan 8.290 nan 0.000 0.532 13 K N 0.381 120.791 120.400 0.017 0.000 2.002 13 K HA 0.079 4.398 4.320 -0.002 0.000 0.209 13 K C 2.738 179.340 176.600 0.003 0.000 1.048 13 K CA 2.055 58.345 56.287 0.005 0.000 0.930 13 K CB -0.925 31.588 32.500 0.021 0.000 0.714 13 K HN 0.400 nan 8.250 nan 0.000 0.438 14 T N 0.531 115.115 114.554 0.050 0.000 2.720 14 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 14 T C 1.823 176.481 174.700 -0.070 0.000 1.037 14 T CA 1.599 63.764 62.100 0.108 0.000 1.144 14 T CB -0.185 68.793 68.868 0.184 0.000 0.864 14 T HN 0.281 nan 8.240 nan 0.000 0.444 15 R N 1.326 121.660 120.500 -0.276 0.000 2.081 15 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 15 R C 2.436 178.462 176.300 -0.457 0.000 1.131 15 R CA 1.632 57.223 56.100 -0.849 0.000 0.960 15 R CB -0.234 29.757 30.300 -0.516 0.000 0.856 15 R HN 0.298 nan 8.270 nan 0.000 0.436 16 K N 0.357 120.625 120.400 -0.221 0.000 2.044 16 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 16 K C 1.912 178.419 176.600 -0.155 0.000 1.049 16 K CA 1.972 58.170 56.287 -0.148 0.000 0.927 16 K CB -0.057 32.391 32.500 -0.087 0.000 0.713 16 K HN 0.138 nan 8.250 nan 0.000 0.443 17 V N 1.259 121.087 119.914 -0.143 0.000 2.343 17 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 17 V C 2.511 178.467 176.094 -0.230 0.000 1.051 17 V CA 1.930 64.113 62.300 -0.194 0.000 1.036 17 V CB -0.803 30.896 31.823 -0.205 0.000 0.654 17 V HN 0.501 nan 8.190 nan 0.000 0.451 18 A N 0.024 122.750 122.820 -0.157 0.000 1.883 18 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 18 A C 2.295 179.809 177.584 -0.117 0.000 1.186 18 A CA 2.194 54.178 52.037 -0.089 0.000 0.624 18 A CB -0.481 18.407 19.000 -0.186 0.000 0.822 18 A HN 0.560 nan 8.150 nan 0.000 0.444 19 K N 0.316 120.611 120.400 -0.174 0.000 2.097 19 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 19 K C 2.337 178.890 176.600 -0.078 0.000 1.049 19 K CA 1.614 57.835 56.287 -0.110 0.000 0.933 19 K CB -0.247 32.182 32.500 -0.118 0.000 0.717 19 K HN 0.673 nan 8.250 nan 0.000 0.442 20 S N 0.844 116.485 115.700 -0.098 0.000 2.447 20 S HA -0.073 4.396 4.470 -0.002 0.000 0.233 20 S C 1.951 176.513 174.600 -0.063 0.000 1.006 20 S CA 0.703 58.852 58.200 -0.085 0.000 0.957 20 S CB -0.399 62.742 63.200 -0.099 0.000 0.773 20 S HN 0.183 nan 8.310 nan 0.000 0.507 21 I N 1.281 121.823 120.570 -0.046 0.000 2.235 21 I HA -0.055 4.114 4.170 -0.002 0.000 0.241 21 I C 2.684 178.896 176.117 0.159 0.000 1.085 21 I CA 1.347 62.680 61.300 0.055 0.000 1.378 21 I CB -0.267 37.760 38.000 0.045 0.000 1.076 21 I HN 0.277 nan 8.210 nan 0.000 0.415 22 K N 1.953 122.413 120.400 0.100 0.000 2.152 22 K HA -0.223 4.096 4.320 -0.002 0.000 0.206 22 K C 1.960 178.599 176.600 0.065 0.000 1.048 22 K CA 1.552 57.912 56.287 0.122 0.000 0.933 22 K CB -0.323 32.201 32.500 0.040 0.000 0.721 22 K HN 0.065 nan 8.250 nan 0.000 0.447 23 K N 0.569 120.963 120.400 -0.010 0.000 2.173 23 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 23 K C 1.175 177.702 176.600 -0.120 0.000 1.046 23 K CA 1.669 57.921 56.287 -0.058 0.000 0.929 23 K CB -0.030 32.427 32.500 -0.072 0.000 0.720 23 K HN 0.224 nan 8.250 nan 0.000 0.453 24 R N -0.358 119.994 120.500 -0.247 0.000 2.507 24 R HA 0.143 4.482 4.340 -0.002 0.000 0.298 24 R C -0.861 175.029 176.300 -0.683 0.000 0.999 24 R CA -0.132 55.689 56.100 -0.466 0.000 1.082 24 R CB -0.012 29.931 30.300 -0.595 0.000 1.246 24 R HN -0.069 nan 8.270 nan 0.000 0.553 25 F N 0.727 120.664 119.950 -0.022 0.000 2.576 25 F HA 0.368 4.894 4.527 -0.002 0.000 0.313 25 F C 0.427 176.217 175.800 -0.016 0.000 1.078 25 F CA -1.316 56.673 58.000 -0.018 0.000 0.921 25 F CB 1.277 40.262 39.000 -0.025 0.000 1.232 25 F HN -0.169 nan 8.300 nan 0.000 0.459 26 D N 0.847 121.367 120.400 0.199 0.000 2.346 26 D HA -0.010 4.629 4.640 -0.002 0.000 0.236 26 D C -0.120 176.230 176.300 0.083 0.000 1.259 26 D CA 0.501 54.563 54.000 0.104 0.000 0.898 26 D CB 0.715 41.567 40.800 0.087 0.000 1.178 26 D HN 0.454 nan 8.370 nan 0.000 0.457 27 D N 0.677 121.108 120.400 0.052 0.000 2.690 27 D HA 0.037 4.676 4.640 -0.002 0.000 0.236 27 D C 0.814 177.135 176.300 0.036 0.000 1.218 27 D CA 0.279 54.302 54.000 0.038 0.000 0.829 27 D CB 0.397 41.214 40.800 0.028 0.000 1.009 27 D HN 0.446 nan 8.370 nan 0.000 0.482 28 E N -1.174 119.050 120.200 0.041 0.000 2.640 28 E HA -0.003 4.346 4.350 -0.002 0.000 0.197 28 E C 0.874 177.493 176.600 0.032 0.000 0.925 28 E CA 0.235 56.656 56.400 0.034 0.000 1.604 28 E CB 0.712 30.432 29.700 0.033 0.000 1.769 28 E HN -0.045 nan 8.360 nan 0.000 0.965 29 T N 0.736 115.313 114.554 0.038 0.000 2.976 29 T HA 0.236 4.585 4.350 -0.002 0.000 0.257 29 T C 0.728 175.394 174.700 -0.058 0.000 1.051 29 T CA 0.622 62.727 62.100 0.009 0.000 1.141 29 T CB 0.530 69.427 68.868 0.049 0.000 0.881 29 T HN 0.066 nan 8.240 nan 0.000 0.461 30 M N 1.452 121.031 119.600 -0.035 0.000 2.371 30 M HA 0.423 4.902 4.480 -0.002 0.000 0.287 30 M C -0.625 175.642 176.300 -0.056 0.000 1.149 30 M CA -0.677 54.567 55.300 -0.094 0.000 0.929 30 M CB 1.938 34.452 32.600 -0.143 0.000 1.683 30 M HN 0.179 nan 8.290 nan 0.000 0.470 31 S N 2.243 117.870 115.700 -0.121 0.000 2.606 31 S HA 0.282 4.751 4.470 -0.002 0.000 0.257 31 S C -0.232 174.297 174.600 -0.119 0.000 1.327 31 S CA -0.460 57.674 58.200 -0.110 0.000 0.984 31 S CB 0.429 63.481 63.200 -0.248 0.000 0.941 31 S HN 0.699 nan 8.310 nan 0.000 0.576 32 D N 0.760 121.110 120.400 -0.085 0.000 2.363 32 D HA 0.425 5.064 4.640 -0.002 0.000 0.240 32 D C 0.160 176.410 176.300 -0.083 0.000 1.236 32 D CA 0.170 54.140 54.000 -0.051 0.000 0.927 32 D CB 0.333 41.123 40.800 -0.017 0.000 1.150 32 D HN 0.853 nan 8.370 nan 0.000 0.458 33 A N 1.414 124.235 122.820 0.001 0.000 2.438 33 A HA 0.295 4.614 4.320 -0.002 0.000 0.280 33 A C -0.027 177.702 177.584 0.242 0.000 1.160 33 A CA -0.117 51.985 52.037 0.108 0.000 0.821 33 A CB -0.535 18.502 19.000 0.063 0.000 1.101 33 A HN 0.427 nan 8.150 nan 0.000 0.515 34 L N 3.216 124.450 121.223 0.018 0.000 2.275 34 L HA 0.272 4.611 4.340 -0.002 0.000 0.288 34 L C 0.629 177.238 176.870 -0.435 0.000 1.046 34 L CA -0.360 54.400 54.840 -0.133 0.000 0.805 34 L CB 1.267 43.150 42.059 -0.294 0.000 1.193 34 L HN 0.854 nan 8.230 nan 0.000 0.426 35 N N 1.442 119.706 118.700 -0.727 0.000 2.430 35 N HA 0.114 4.853 4.740 -0.002 0.000 0.265 35 N C 1.092 176.162 175.510 -0.733 0.000 1.100 35 N CA -0.542 51.755 53.050 -1.255 0.000 0.961 35 N CB 1.395 39.354 38.487 -0.880 0.000 1.075 35 N HN 0.540 nan 8.380 nan 0.000 0.478 36 V N 1.469 120.836 119.914 -0.913 0.000 3.330 36 V HA -0.122 3.997 4.120 -0.002 0.000 0.273 36 V C 1.737 177.360 176.094 -0.785 0.000 1.179 36 V CA 0.998 62.619 62.300 -1.132 0.000 1.174 36 V CB -0.858 29.825 31.823 -1.899 0.000 0.794 36 V HN 0.746 nan 8.190 nan 0.000 0.527 37 N N 2.011 120.389 118.700 -0.538 0.000 2.188 37 N HA -0.081 4.658 4.740 -0.002 0.000 0.184 37 N C 1.876 177.268 175.510 -0.197 0.000 1.018 37 N CA 1.723 54.589 53.050 -0.306 0.000 0.858 37 N CB -0.042 38.297 38.487 -0.247 0.000 0.989 37 N HN 0.623 nan 8.380 nan 0.000 0.426 38 R N -0.642 119.739 120.500 -0.199 0.000 2.397 38 R HA 0.269 4.608 4.340 -0.002 0.000 0.241 38 R C -0.018 176.254 176.300 -0.046 0.000 0.914 38 R CA -0.186 55.857 56.100 -0.095 0.000 1.071 38 R CB 0.931 31.188 30.300 -0.072 0.000 1.116 38 R HN -0.102 nan 8.270 nan 0.000 0.524 39 V N 2.232 122.088 119.914 -0.097 0.000 2.614 39 V HA 0.076 4.195 4.120 -0.002 0.000 0.291 39 V C 0.609 176.811 176.094 0.181 0.000 1.049 39 V CA -0.384 61.940 62.300 0.040 0.000 1.038 39 V CB 1.435 33.249 31.823 -0.015 0.000 0.980 39 V HN 0.302 nan 8.190 nan 0.000 0.481 40 S N 3.743 119.571 115.700 0.214 0.000 2.585 40 S HA 0.587 5.056 4.470 -0.002 0.000 0.277 40 S C 1.148 175.903 174.600 0.258 0.000 1.241 40 S CA -0.092 58.227 58.200 0.199 0.000 1.041 40 S CB 1.739 65.016 63.200 0.129 0.000 0.987 40 S HN 1.023 nan 8.310 nan 0.000 0.512 41 A N 1.667 124.580 122.820 0.154 0.000 1.917 41 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 41 A C 2.057 179.747 177.584 0.177 0.000 1.182 41 A CA 2.068 54.167 52.037 0.104 0.000 0.633 41 A CB -1.288 17.696 19.000 -0.027 0.000 0.819 41 A HN 0.939 nan 8.150 nan 0.000 0.448 42 E N 0.226 120.501 120.200 0.125 0.000 2.058 42 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 42 E C 1.590 178.275 176.600 0.142 0.000 0.997 42 E CA 1.644 58.106 56.400 0.103 0.000 0.801 42 E CB -0.199 29.540 29.700 0.065 0.000 0.746 42 E HN 0.579 nan 8.360 nan 0.000 0.450 43 D N -0.608 119.909 120.400 0.195 0.000 2.092 43 D HA -0.178 4.461 4.640 -0.002 0.000 0.193 43 D C 1.746 178.260 176.300 0.357 0.000 0.994 43 D CA 0.839 54.984 54.000 0.242 0.000 0.828 43 D CB -0.514 40.471 40.800 0.307 0.000 0.963 43 D HN 0.178 nan 8.370 nan 0.000 0.450 44 F N 1.548 121.648 119.950 0.250 0.000 2.120 44 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 44 F C 2.227 178.198 175.800 0.285 0.000 1.095 44 F CA 1.617 59.738 58.000 0.201 0.000 1.249 44 F CB -0.107 38.958 39.000 0.109 0.000 0.995 44 F HN -0.057 nan 8.300 nan 0.000 0.480 45 A N 0.135 123.161 122.820 0.344 0.000 2.067 45 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 45 A C 2.110 179.714 177.584 0.034 0.000 1.158 45 A CA 1.383 53.522 52.037 0.170 0.000 0.661 45 A CB -0.980 18.069 19.000 0.082 0.000 0.801 45 A HN 0.701 nan 8.150 nan 0.000 0.452 46 Q N -1.475 118.292 119.800 -0.054 0.000 2.291 46 Q HA -0.121 4.218 4.340 -0.002 0.000 0.206 46 Q C -0.329 175.497 176.000 -0.291 0.000 0.976 46 Q CA 0.682 56.350 55.803 -0.225 0.000 0.875 46 Q CB -0.537 27.979 28.738 -0.370 0.000 0.927 46 Q HN 0.653 nan 8.270 nan 0.000 0.450 47 Y N 1.401 121.698 120.300 -0.004 0.000 2.359 47 Y HA 0.086 4.635 4.550 -0.002 0.000 0.334 47 Y C 1.174 177.070 175.900 -0.006 0.000 1.058 47 Y CA -0.549 57.539 58.100 -0.019 0.000 1.244 47 Y CB 1.157 39.620 38.460 0.005 0.000 1.187 47 Y HN 0.063 nan 8.280 nan 0.000 0.510 48 Q N 2.758 122.598 119.800 0.066 0.000 2.269 48 Q HA 0.153 4.492 4.340 -0.002 0.000 0.201 48 Q C -0.814 175.310 176.000 0.208 0.000 0.946 48 Q CA 1.066 56.874 55.803 0.009 0.000 0.877 48 Q CB 0.252 28.840 28.738 -0.251 0.000 0.963 48 Q HN 0.663 nan 8.270 nan 0.000 0.472 49 F N 0.474 120.470 119.950 0.076 0.000 2.469 49 F HA 0.516 5.042 4.527 -0.003 0.000 0.332 49 F C -0.609 175.117 175.800 -0.123 0.000 1.103 49 F CA -1.352 56.621 58.000 -0.045 0.000 0.979 49 F CB 1.430 40.228 39.000 -0.337 0.000 1.137 49 F HN -0.162 nan 8.300 nan 0.000 0.463 50 L N 4.665 125.948 121.223 0.099 0.000 2.431 50 L HA 0.551 4.890 4.340 -0.002 0.000 0.266 50 L C -1.015 175.894 176.870 0.064 0.000 0.978 50 L CA -0.631 54.221 54.840 0.019 0.000 0.822 50 L CB 3.045 45.114 42.059 0.017 0.000 1.310 50 L HN 0.545 nan 8.230 nan 0.000 0.409 51 I N 4.437 125.051 120.570 0.075 0.000 2.439 51 I HA 0.404 4.573 4.170 -0.002 0.000 0.283 51 I C -0.932 175.372 176.117 0.312 0.000 1.023 51 I CA -0.335 61.112 61.300 0.245 0.000 1.100 51 I CB 1.552 39.684 38.000 0.221 0.000 1.238 51 I HN 0.343 nan 8.210 nan 0.000 0.445 52 L N 5.975 127.359 121.223 0.268 0.000 2.341 52 L HA 0.776 5.115 4.340 -0.002 0.000 0.278 52 L C 0.335 177.069 176.870 -0.227 0.000 1.005 52 L CA -0.625 54.344 54.840 0.215 0.000 0.818 52 L CB 1.842 44.002 42.059 0.169 0.000 1.259 52 L HN 0.571 nan 8.230 nan 0.000 0.418 53 G N 0.279 108.834 108.800 -0.408 0.000 2.448 53 G HA2 0.657 4.616 3.960 -0.002 0.000 0.324 53 G HA3 0.657 4.616 3.960 -0.002 0.000 0.324 53 G C -1.145 173.556 174.900 -0.331 0.000 1.203 53 G CA -0.375 43.895 45.100 -1.384 0.000 0.954 53 G HN 0.453 nan 8.290 nan 0.000 0.480 54 T N 1.935 116.247 114.554 -0.404 0.000 2.957 54 T HA 0.678 5.027 4.350 -0.002 0.000 0.336 54 T C -2.937 171.675 174.700 -0.146 0.000 1.462 54 T CA -0.900 61.133 62.100 -0.113 0.000 1.073 54 T CB 2.611 71.253 68.868 -0.376 0.000 1.319 54 T HN 0.412 nan 8.240 nan 0.000 0.485 55 P HA 0.574 nan 4.420 nan 0.000 0.301 55 P C -0.971 176.266 177.300 -0.106 0.000 1.309 55 P CA -0.365 62.694 63.100 -0.067 0.000 0.782 55 P CB 1.125 32.822 31.700 -0.005 0.000 1.282 56 T N 0.212 114.690 114.554 -0.127 0.000 2.841 56 T HA 0.611 4.960 4.350 -0.002 0.000 0.283 56 T C 0.071 174.672 174.700 -0.164 0.000 1.000 56 T CA -0.305 61.706 62.100 -0.149 0.000 0.977 56 T CB 0.568 69.327 68.868 -0.182 0.000 0.979 56 T HN 0.207 nan 8.240 nan 0.000 0.446 57 L N 0.649 121.790 121.223 -0.136 0.000 2.225 57 L HA 0.695 5.034 4.340 -0.002 0.000 0.257 57 L C 1.408 178.203 176.870 -0.125 0.000 1.101 57 L CA -1.393 53.363 54.840 -0.140 0.000 1.073 57 L CB 0.415 42.435 42.059 -0.064 0.000 1.627 57 L HN 0.836 nan 8.230 nan 0.000 0.518 58 G N 0.468 109.225 108.800 -0.072 0.000 2.483 58 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.309 58 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.309 58 G C 0.198 175.091 174.900 -0.010 0.000 0.908 58 G CA 1.170 46.257 45.100 -0.021 0.000 0.943 58 G HN 0.762 nan 8.290 nan 0.000 0.511 59 E N -2.844 117.324 120.200 -0.053 0.000 2.291 59 E HA -0.118 4.231 4.350 -0.002 0.000 0.181 59 E C 1.395 178.006 176.600 0.018 0.000 1.480 59 E CA 0.963 57.384 56.400 0.036 0.000 0.674 59 E CB -1.555 28.250 29.700 0.174 0.000 1.108 59 E HN 2.042 nan 8.360 nan 0.000 0.357 60 G N -0.089 108.684 108.800 -0.044 0.000 2.184 60 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.206 60 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.206 60 G C 0.025 174.899 174.900 -0.042 0.000 0.995 60 G CA 0.135 45.219 45.100 -0.026 0.000 0.651 60 G HN 0.293 nan 8.290 nan 0.000 0.511 61 E N -0.252 119.918 120.200 -0.050 0.000 2.243 61 E HA 0.779 5.128 4.350 -0.002 0.000 0.260 61 E C 0.781 177.349 176.600 -0.054 0.000 0.985 61 E CA -0.701 55.673 56.400 -0.043 0.000 0.858 61 E CB 1.055 30.740 29.700 -0.024 0.000 1.210 61 E HN 0.265 nan 8.360 nan 0.000 0.411 62 L N 3.125 124.323 121.223 -0.042 0.000 2.464 62 L HA 0.265 4.604 4.340 -0.002 0.000 0.264 62 L C -1.837 175.048 176.870 0.026 0.000 1.199 62 L CA -1.646 53.180 54.840 -0.022 0.000 0.818 62 L CB 0.297 42.353 42.059 -0.004 0.000 1.102 62 L HN 0.357 nan 8.230 nan 0.000 0.473 63 P HA 0.190 nan 4.420 nan 0.000 0.271 63 P C -0.442 176.897 177.300 0.065 0.000 1.220 63 P CA 0.135 63.278 63.100 0.071 0.000 0.768 63 P CB 1.147 32.914 31.700 0.112 0.000 0.848 64 G N 1.526 110.344 108.800 0.030 0.000 2.441 64 G HA2 0.245 4.204 3.960 -0.002 0.000 0.294 64 G HA3 0.245 4.204 3.960 -0.002 0.000 0.294 64 G C 0.350 175.255 174.900 0.008 0.000 1.393 64 G CA -0.783 44.328 45.100 0.018 0.000 0.796 64 G HN 0.313 nan 8.290 nan 0.000 0.494 65 L N 0.357 121.581 121.223 0.003 0.000 2.141 65 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 65 L C 2.922 179.794 176.870 0.004 0.000 1.094 65 L CA 1.560 56.401 54.840 0.002 0.000 0.763 65 L CB -0.386 41.672 42.059 -0.001 0.000 0.908 65 L HN 0.486 nan 8.230 nan 0.000 0.437 66 S N -0.047 115.654 115.700 0.003 0.000 2.399 66 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 66 S C 1.838 176.441 174.600 0.006 0.000 1.022 66 S CA 1.537 59.739 58.200 0.004 0.000 0.983 66 S CB -0.192 63.009 63.200 0.001 0.000 0.803 66 S HN 0.594 nan 8.310 nan 0.000 0.480 67 S N 0.666 116.369 115.700 0.005 0.000 2.614 67 S HA 0.216 4.685 4.470 -0.002 0.000 0.230 67 S C -0.649 173.954 174.600 0.005 0.000 0.952 67 S CA -0.445 57.757 58.200 0.003 0.000 0.949 67 S CB -0.210 62.986 63.200 -0.006 0.000 0.786 67 S HN 0.258 nan 8.310 nan 0.000 0.478 68 D N 1.147 121.552 120.400 0.009 0.000 3.241 68 D HA -0.089 4.550 4.640 -0.002 0.000 0.248 68 D C -0.174 176.133 176.300 0.011 0.000 1.093 68 D CA 1.129 55.136 54.000 0.011 0.000 0.940 68 D CB -1.439 39.371 40.800 0.016 0.000 0.980 68 D HN 0.721 nan 8.370 nan 0.000 0.421 69 A N 0.613 123.438 122.820 0.009 0.000 2.374 69 A HA 0.550 4.869 4.320 -0.002 0.000 0.317 69 A C 1.244 178.832 177.584 0.007 0.000 1.094 69 A CA -0.244 51.799 52.037 0.010 0.000 0.765 69 A CB 1.779 20.785 19.000 0.011 0.000 1.268 69 A HN 0.200 nan 8.150 nan 0.000 0.438 70 E N 1.408 121.614 120.200 0.009 0.000 2.065 70 E HA -0.226 4.123 4.350 -0.002 0.000 0.201 70 E C 0.232 176.832 176.600 -0.001 0.000 1.016 70 E CA 2.080 58.484 56.400 0.006 0.000 0.818 70 E CB -0.061 29.644 29.700 0.009 0.000 0.749 70 E HN 0.778 nan 8.360 nan 0.000 0.453 71 N N -0.458 118.238 118.700 -0.007 0.000 2.619 71 N HA 0.201 4.940 4.740 -0.002 0.000 0.294 71 N C -0.995 174.500 175.510 -0.024 0.000 1.279 71 N CA -0.606 52.434 53.050 -0.017 0.000 0.867 71 N CB 0.932 39.403 38.487 -0.026 0.000 1.329 71 N HN 0.017 nan 8.380 nan 0.000 0.557 72 E N -0.214 119.966 120.200 -0.034 0.000 2.397 72 E HA 0.411 4.760 4.350 -0.002 0.000 0.254 72 E C -0.314 176.245 176.600 -0.068 0.000 1.231 72 E CA -0.013 56.365 56.400 -0.036 0.000 0.954 72 E CB 0.733 30.413 29.700 -0.033 0.000 1.024 72 E HN 0.362 nan 8.360 nan 0.000 0.481 73 S N -1.569 114.091 115.700 -0.067 0.000 3.636 73 S HA 0.051 4.520 4.470 -0.002 0.000 0.304 73 S C -0.328 174.216 174.600 -0.094 0.000 1.165 73 S CA -0.669 57.446 58.200 -0.142 0.000 1.244 73 S CB -0.829 62.330 63.200 -0.069 0.000 1.621 73 S HN 0.705 nan 8.310 nan 0.000 0.537 74 W N 2.160 123.422 121.300 -0.063 0.000 2.305 74 W HA -0.106 4.553 4.660 -0.001 0.000 0.308 74 W C 2.434 178.923 176.519 -0.051 0.000 1.226 74 W CA 1.889 59.211 57.345 -0.039 0.000 1.253 74 W CB -0.234 29.186 29.460 -0.066 0.000 1.146 74 W HN 0.775 nan 8.180 nan 0.000 0.507 75 E N 0.725 121.033 120.200 0.180 0.000 2.035 75 E HA -0.304 4.045 4.350 -0.002 0.000 0.204 75 E C 1.559 178.169 176.600 0.016 0.000 1.025 75 E CA 2.164 58.600 56.400 0.061 0.000 0.835 75 E CB -0.150 29.570 29.700 0.034 0.000 0.764 75 E HN 0.271 nan 8.360 nan 0.000 0.457 76 E N -0.621 119.591 120.200 0.020 0.000 2.427 76 E HA -0.063 4.286 4.350 -0.002 0.000 0.196 76 E C 1.311 177.907 176.600 -0.008 0.000 1.028 76 E CA 0.341 56.736 56.400 -0.008 0.000 0.864 76 E CB -0.139 29.557 29.700 -0.006 0.000 0.813 76 E HN 0.313 nan 8.360 nan 0.000 0.514 77 F N 0.244 120.103 119.950 -0.151 0.000 2.179 77 F HA 0.019 4.546 4.527 0.000 0.000 0.292 77 F C 1.640 177.297 175.800 -0.237 0.000 1.089 77 F CA 0.462 58.331 58.000 -0.217 0.000 1.295 77 F CB -0.115 38.680 39.000 -0.341 0.000 1.041 77 F HN -0.022 nan 8.300 nan 0.000 0.487 78 L N 1.291 122.333 121.223 -0.300 0.000 2.051 78 L HA -0.161 4.178 4.340 -0.002 0.000 0.214 78 L C -0.755 175.808 176.870 -0.513 0.000 1.076 78 L CA 2.290 56.738 54.840 -0.654 0.000 0.758 78 L CB -1.952 39.640 42.059 -0.778 0.000 0.890 78 L HN 0.050 nan 8.230 nan 0.000 0.433 79 P HA -0.193 nan 4.420 nan 0.000 0.216 79 P C 1.420 178.594 177.300 -0.210 0.000 1.150 79 P CA 1.508 64.498 63.100 -0.184 0.000 0.837 79 P CB -0.017 31.606 31.700 -0.129 0.000 0.786 80 K N -0.355 119.841 120.400 -0.341 0.000 2.147 80 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 80 K C 1.785 178.177 176.600 -0.346 0.000 1.049 80 K CA 1.378 57.455 56.287 -0.350 0.000 0.936 80 K CB -0.460 31.763 32.500 -0.463 0.000 0.722 80 K HN 0.333 nan 8.250 nan 0.000 0.446 81 I N -1.286 119.016 120.570 -0.447 0.000 3.976 81 I HA 0.088 4.257 4.170 -0.002 0.000 0.337 81 I C 1.412 177.617 176.117 0.145 0.000 1.359 81 I CA -0.143 61.046 61.300 -0.186 0.000 1.098 81 I CB 0.037 37.869 38.000 -0.280 0.000 1.027 81 I HN 0.030 nan 8.210 nan 0.000 0.394 82 E N 1.876 122.159 120.200 0.138 0.000 2.333 82 E HA -0.107 4.242 4.350 -0.002 0.000 0.198 82 E C 1.846 178.500 176.600 0.090 0.000 1.007 82 E CA 1.210 57.780 56.400 0.283 0.000 0.845 82 E CB -0.306 29.508 29.700 0.190 0.000 0.766 82 E HN 0.577 nan 8.360 nan 0.000 0.507 83 G N 0.652 109.472 108.800 0.033 0.000 2.939 83 G HA2 0.141 4.100 3.960 -0.002 0.000 0.210 83 G HA3 0.141 4.100 3.960 -0.002 0.000 0.210 83 G C 0.371 175.246 174.900 -0.042 0.000 1.160 83 G CA -0.323 44.769 45.100 -0.014 0.000 0.770 83 G HN -0.015 nan 8.290 nan 0.000 0.543 84 L N 0.671 121.869 121.223 -0.042 0.000 2.453 84 L HA 0.408 4.747 4.340 -0.002 0.000 0.261 84 L C -0.221 176.473 176.870 -0.292 0.000 1.179 84 L CA -0.535 54.186 54.840 -0.198 0.000 0.813 84 L CB 1.171 43.040 42.059 -0.317 0.000 1.110 84 L HN -0.088 nan 8.230 nan 0.000 0.466 85 D N -0.168 120.004 120.400 -0.380 0.000 2.217 85 D HA 0.299 4.938 4.640 -0.002 0.000 0.243 85 D C -0.437 175.616 176.300 -0.412 0.000 1.054 85 D CA -0.199 53.650 54.000 -0.252 0.000 0.838 85 D CB 0.763 41.486 40.800 -0.128 0.000 1.162 85 D HN 0.261 nan 8.370 nan 0.000 0.472 86 F N 0.903 120.896 119.950 0.071 0.000 2.668 86 F HA 0.234 4.760 4.527 -0.002 0.000 0.301 86 F C 0.994 176.856 175.800 0.102 0.000 1.106 86 F CA -0.497 57.587 58.000 0.140 0.000 1.289 86 F CB 0.311 39.460 39.000 0.249 0.000 1.006 86 F HN 0.083 nan 8.300 nan 0.000 0.535 87 S N 0.500 116.294 115.700 0.156 0.000 2.549 87 S HA 0.354 4.823 4.470 -0.002 0.000 0.286 87 S C 1.363 176.031 174.600 0.113 0.000 1.314 87 S CA 0.668 58.936 58.200 0.114 0.000 1.062 87 S CB 0.628 63.862 63.200 0.057 0.000 0.865 87 S HN 0.776 nan 8.310 nan 0.000 0.498 88 G N 2.752 111.623 108.800 0.118 0.000 2.267 88 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 88 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 88 G C -0.059 174.942 174.900 0.169 0.000 0.998 88 G CA 0.196 45.367 45.100 0.117 0.000 0.620 88 G HN 0.610 nan 8.290 nan 0.000 0.529 89 K N 1.322 121.852 120.400 0.217 0.000 2.218 89 K HA 0.503 4.822 4.320 -0.002 0.000 0.276 89 K C -0.167 176.621 176.600 0.313 0.000 1.022 89 K CA 0.058 56.520 56.287 0.291 0.000 0.946 89 K CB 0.934 33.648 32.500 0.356 0.000 1.000 89 K HN 0.119 nan 8.250 nan 0.000 0.468 90 T N 1.981 116.784 114.554 0.415 0.000 2.767 90 T HA 0.321 4.670 4.350 -0.002 0.000 0.288 90 T C -0.447 174.456 174.700 0.338 0.000 0.963 90 T CA -0.670 61.627 62.100 0.328 0.000 1.019 90 T CB 0.981 70.017 68.868 0.280 0.000 0.923 90 T HN 0.151 nan 8.240 nan 0.000 0.468 91 V N 2.368 122.402 119.914 0.200 0.000 2.588 91 V HA 0.796 4.915 4.120 -0.002 0.000 0.304 91 V C -0.174 176.018 176.094 0.163 0.000 1.042 91 V CA -0.984 61.409 62.300 0.155 0.000 0.877 91 V CB 1.702 33.502 31.823 -0.038 0.000 0.996 91 V HN 1.073 nan 8.190 nan 0.000 0.425 92 A N 5.810 128.788 122.820 0.263 0.000 2.342 92 A HA 0.972 5.291 4.320 -0.002 0.000 0.323 92 A C -1.042 176.803 177.584 0.436 0.000 1.125 92 A CA -0.509 51.716 52.037 0.312 0.000 0.785 92 A CB 1.042 20.168 19.000 0.210 0.000 1.221 92 A HN 0.778 nan 8.150 nan 0.000 0.463 93 L N 1.685 123.190 121.223 0.469 0.000 2.341 93 L HA 0.854 5.193 4.340 -0.002 0.000 0.267 93 L C -0.746 176.170 176.870 0.076 0.000 1.009 93 L CA -0.694 54.283 54.840 0.227 0.000 0.819 93 L CB 1.890 43.983 42.059 0.057 0.000 1.323 93 L HN 0.791 nan 8.230 nan 0.000 0.425 94 F N -0.467 119.323 119.950 -0.266 0.000 2.591 94 F HA 0.945 5.470 4.527 -0.002 0.000 0.309 94 F C -0.416 175.156 175.800 -0.381 0.000 1.098 94 F CA -0.776 56.862 58.000 -0.605 0.000 0.937 94 F CB 1.751 40.216 39.000 -0.892 0.000 1.250 94 F HN 0.453 nan 8.300 nan 0.000 0.447 95 G N 3.569 112.191 108.800 -0.297 0.000 2.659 95 G HA2 0.651 4.610 3.960 -0.002 0.000 0.296 95 G HA3 0.651 4.610 3.960 -0.002 0.000 0.296 95 G C -1.927 172.846 174.900 -0.212 0.000 1.369 95 G CA -1.188 43.728 45.100 -0.306 0.000 0.937 95 G HN 0.851 nan 8.290 nan 0.000 0.485 96 L N 0.350 121.493 121.223 -0.134 0.000 2.334 96 L HA 0.963 5.302 4.340 -0.002 0.000 0.270 96 L C 0.698 177.520 176.870 -0.079 0.000 1.018 96 L CA -0.832 53.971 54.840 -0.062 0.000 0.811 96 L CB 1.795 43.862 42.059 0.013 0.000 1.271 96 L HN 0.852 nan 8.230 nan 0.000 0.443 97 G N -0.018 108.817 108.800 0.059 0.000 2.488 97 G HA2 0.338 4.297 3.960 -0.002 0.000 0.301 97 G HA3 0.338 4.297 3.960 -0.002 0.000 0.301 97 G C -2.288 172.808 174.900 0.326 0.000 1.339 97 G CA -0.253 44.943 45.100 0.161 0.000 0.803 97 G HN 0.483 nan 8.290 nan 0.000 0.482 98 D N 0.051 120.663 120.400 0.353 0.000 2.408 98 D HA 0.208 4.847 4.640 -0.002 0.000 0.261 98 D C 1.547 177.983 176.300 0.228 0.000 1.190 98 D CA -0.481 53.682 54.000 0.272 0.000 0.910 98 D CB 1.221 42.217 40.800 0.327 0.000 1.097 98 D HN 0.518 nan 8.370 nan 0.000 0.522 99 Q N 1.301 121.010 119.800 -0.152 0.000 2.170 99 Q HA -0.114 4.225 4.340 -0.002 0.000 0.203 99 Q C 1.019 176.993 176.000 -0.042 0.000 0.976 99 Q CA 1.278 56.860 55.803 -0.368 0.000 0.858 99 Q CB -0.118 28.200 28.738 -0.700 0.000 0.907 99 Q HN 0.278 nan 8.270 nan 0.000 0.433 100 V N 1.463 121.369 119.914 -0.014 0.000 2.379 100 V HA -0.105 4.014 4.120 -0.002 0.000 0.245 100 V C 2.446 178.532 176.094 -0.014 0.000 1.044 100 V CA 1.845 64.144 62.300 -0.002 0.000 1.036 100 V CB -1.014 30.805 31.823 -0.007 0.000 0.664 100 V HN 0.609 nan 8.190 nan 0.000 0.453 101 G N -1.225 107.579 108.800 0.006 0.000 2.403 101 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 101 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 101 G C 0.524 175.129 174.900 -0.491 0.000 1.154 101 G CA 0.461 45.430 45.100 -0.217 0.000 0.784 101 G HN 0.590 nan 8.290 nan 0.000 0.538 102 Y N 0.504 120.854 120.300 0.083 0.000 2.511 102 Y HA 0.324 4.873 4.550 -0.002 0.000 0.356 102 Y C -1.675 174.317 175.900 0.154 0.000 1.002 102 Y CA -2.663 55.503 58.100 0.110 0.000 1.127 102 Y CB 1.556 40.087 38.460 0.119 0.000 1.137 102 Y HN 0.057 nan 8.280 nan 0.000 0.652 103 P HA -0.138 nan 4.420 nan 0.000 0.228 103 P C 0.283 177.743 177.300 0.267 0.000 1.151 103 P CA 1.411 64.650 63.100 0.231 0.000 0.770 103 P CB 0.527 32.305 31.700 0.130 0.000 0.786 104 E N -0.788 119.547 120.200 0.226 0.000 2.476 104 E HA 0.104 4.453 4.350 -0.002 0.000 0.199 104 E C 0.577 177.302 176.600 0.207 0.000 1.021 104 E CA 0.043 56.562 56.400 0.197 0.000 0.907 104 E CB 0.112 29.894 29.700 0.137 0.000 0.974 104 E HN 0.299 nan 8.360 nan 0.000 0.489 105 N N 0.401 119.248 118.700 0.245 0.000 2.466 105 N HA -0.006 4.733 4.740 -0.002 0.000 0.272 105 N C -1.078 174.541 175.510 0.181 0.000 1.455 105 N CA -0.199 52.959 53.050 0.181 0.000 0.875 105 N CB 0.575 39.150 38.487 0.146 0.000 1.372 105 N HN 0.065 nan 8.380 nan 0.000 0.492 106 Y N 2.406 122.763 120.300 0.095 0.000 2.650 106 Y HA 0.029 4.578 4.550 -0.002 0.000 0.331 106 Y C 1.512 177.362 175.900 -0.085 0.000 1.165 106 Y CA 0.263 58.373 58.100 0.017 0.000 1.473 106 Y CB 0.060 38.528 38.460 0.014 0.000 1.224 106 Y HN 0.195 nan 8.280 nan 0.000 0.533 107 L N 4.533 125.371 121.223 -0.642 0.000 4.429 107 L HA -0.425 3.914 4.340 -0.002 0.000 0.422 107 L C 0.972 177.640 176.870 -0.336 0.000 1.149 107 L CA 0.796 55.249 54.840 -0.645 0.000 0.972 107 L CB -1.019 40.434 42.059 -1.011 0.000 2.059 107 L HN 0.597 nan 8.230 nan 0.000 0.870 108 D N 0.645 120.928 120.400 -0.195 0.000 2.133 108 D HA -0.211 4.428 4.640 -0.002 0.000 0.192 108 D C 2.070 178.292 176.300 -0.129 0.000 1.001 108 D CA 1.837 55.769 54.000 -0.115 0.000 0.844 108 D CB 0.009 40.775 40.800 -0.056 0.000 0.944 108 D HN 0.620 nan 8.370 nan 0.000 0.447 109 A N 0.841 123.566 122.820 -0.157 0.000 1.948 109 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 109 A C 2.144 179.600 177.584 -0.213 0.000 1.177 109 A CA 0.967 52.900 52.037 -0.175 0.000 0.636 109 A CB -0.710 18.177 19.000 -0.188 0.000 0.815 109 A HN 0.289 nan 8.150 nan 0.000 0.449 110 L N -0.567 120.514 121.223 -0.237 0.000 2.191 110 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 110 L C 2.340 179.147 176.870 -0.105 0.000 1.103 110 L CA 2.013 56.715 54.840 -0.231 0.000 0.769 110 L CB -1.314 40.569 42.059 -0.293 0.000 0.908 110 L HN 0.456 nan 8.230 nan 0.000 0.438 111 G N -0.182 108.570 108.800 -0.080 0.000 2.403 111 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 111 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 111 G C 1.345 176.301 174.900 0.093 0.000 1.154 111 G CA 0.509 45.620 45.100 0.019 0.000 0.784 111 G HN 0.603 nan 8.290 nan 0.000 0.538 112 E N 0.194 120.399 120.200 0.008 0.000 2.072 112 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 112 E C 2.388 179.000 176.600 0.020 0.000 0.985 112 E CA 0.485 56.892 56.400 0.011 0.000 0.801 112 E CB -0.375 29.301 29.700 -0.040 0.000 0.750 112 E HN 0.308 nan 8.360 nan 0.000 0.452 113 L N 0.856 122.051 121.223 -0.046 0.000 2.046 113 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 113 L C 2.511 179.511 176.870 0.216 0.000 1.077 113 L CA 1.612 56.436 54.840 -0.026 0.000 0.747 113 L CB -0.821 41.081 42.059 -0.261 0.000 0.896 113 L HN 0.177 nan 8.230 nan 0.000 0.432 114 Y N -0.575 119.752 120.300 0.046 0.000 2.128 114 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 114 Y C 2.607 178.566 175.900 0.098 0.000 1.154 114 Y CA 2.020 60.172 58.100 0.085 0.000 1.149 114 Y CB -0.466 38.014 38.460 0.033 0.000 0.976 114 Y HN 0.172 nan 8.280 nan 0.000 0.505 115 S N 0.338 116.065 115.700 0.044 0.000 2.368 115 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 115 S C 1.760 176.295 174.600 -0.109 0.000 1.030 115 S CA 1.251 59.404 58.200 -0.079 0.000 0.999 115 S CB -0.928 62.299 63.200 0.045 0.000 0.844 115 S HN 0.593 nan 8.310 nan 0.000 0.459 116 F N 1.632 121.457 119.950 -0.208 0.000 2.091 116 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 116 F C 1.644 177.145 175.800 -0.498 0.000 1.103 116 F CA 1.441 59.221 58.000 -0.367 0.000 1.228 116 F CB -0.399 38.289 39.000 -0.521 0.000 0.984 116 F HN 0.141 nan 8.300 nan 0.000 0.477 117 F N 0.247 120.063 119.950 -0.223 0.000 2.219 117 F HA 0.012 4.539 4.527 -0.001 0.000 0.294 117 F C 2.374 177.999 175.800 -0.292 0.000 1.086 117 F CA 1.352 59.131 58.000 -0.369 0.000 1.330 117 F CB -0.944 37.898 39.000 -0.264 0.000 1.047 117 F HN -0.150 nan 8.300 nan 0.000 0.495 118 K N 0.814 121.108 120.400 -0.178 0.000 2.063 118 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 118 K C 1.452 177.947 176.600 -0.176 0.000 1.048 118 K CA 2.036 58.173 56.287 -0.249 0.000 0.928 118 K CB -0.463 31.689 32.500 -0.580 0.000 0.713 118 K HN 0.021 nan 8.250 nan 0.000 0.442 119 D N -0.134 120.138 120.400 -0.212 0.000 2.263 119 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 119 D C 0.994 177.203 176.300 -0.151 0.000 0.971 119 D CA 0.855 54.753 54.000 -0.171 0.000 0.867 119 D CB 0.026 40.713 40.800 -0.189 0.000 0.929 119 D HN 0.092 nan 8.370 nan 0.000 0.492 120 R N -0.790 119.612 120.500 -0.163 0.000 2.480 120 R HA 0.331 4.670 4.340 -0.002 0.000 0.277 120 R C 1.239 177.585 176.300 0.077 0.000 1.008 120 R CA 0.371 56.447 56.100 -0.042 0.000 1.090 120 R CB 0.060 30.387 30.300 0.047 0.000 1.234 120 R HN 0.117 nan 8.270 nan 0.000 0.549 121 G N -0.720 108.099 108.800 0.033 0.000 2.234 121 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.260 121 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.260 121 G C 0.517 175.482 174.900 0.108 0.000 0.987 121 G CA 0.093 45.231 45.100 0.063 0.000 0.625 121 G HN 0.609 nan 8.290 nan 0.000 0.532 122 A N 0.062 122.979 122.820 0.162 0.000 2.536 122 A HA 0.471 4.790 4.320 -0.002 0.000 0.234 122 A C 0.688 178.341 177.584 0.114 0.000 1.076 122 A CA 1.391 53.545 52.037 0.194 0.000 0.769 122 A CB 0.218 19.355 19.000 0.229 0.000 1.020 122 A HN 0.908 nan 8.150 nan 0.000 0.508 123 K N 1.663 122.139 120.400 0.127 0.000 2.334 123 K HA 0.455 4.774 4.320 -0.002 0.000 0.265 123 K C -1.394 175.259 176.600 0.087 0.000 1.039 123 K CA -0.513 55.830 56.287 0.093 0.000 0.920 123 K CB 0.243 32.797 32.500 0.090 0.000 1.160 123 K HN 0.472 nan 8.250 nan 0.000 0.451 124 I N 5.242 125.870 120.570 0.097 0.000 2.416 124 I HA 0.086 4.255 4.170 -0.002 0.000 0.288 124 I C -0.110 176.069 176.117 0.105 0.000 1.051 124 I CA -0.220 61.164 61.300 0.141 0.000 1.375 124 I CB 1.252 39.422 38.000 0.284 0.000 1.407 124 I HN 0.366 nan 8.210 nan 0.000 0.516 125 V N 2.602 122.541 119.914 0.041 0.000 3.001 125 V HA 1.014 5.133 4.120 -0.002 0.000 0.314 125 V C 0.397 176.502 176.094 0.018 0.000 1.099 125 V CA -0.393 61.885 62.300 -0.038 0.000 0.989 125 V CB 1.422 33.103 31.823 -0.237 0.000 1.040 125 V HN 1.076 nan 8.190 nan 0.000 0.434 126 G N 1.572 110.397 108.800 0.043 0.000 2.173 126 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.174 126 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.174 126 G C 0.106 175.280 174.900 0.457 0.000 1.025 126 G CA 0.172 45.403 45.100 0.218 0.000 0.706 126 G HN 2.091 nan 8.290 nan 0.000 0.499 127 S N -0.326 115.550 115.700 0.292 0.000 2.566 127 S HA 0.457 4.926 4.470 -0.002 0.000 0.280 127 S C 0.186 175.054 174.600 0.447 0.000 1.343 127 S CA 0.007 58.378 58.200 0.285 0.000 1.036 127 S CB 1.471 64.764 63.200 0.155 0.000 0.866 127 S HN 1.097 nan 8.310 nan 0.000 0.526 128 W N 1.914 123.313 121.300 0.166 0.000 2.883 128 W HA 0.408 5.067 4.660 -0.000 0.000 0.335 128 W C -0.221 176.408 176.519 0.182 0.000 1.083 128 W CA -0.824 56.633 57.345 0.188 0.000 1.233 128 W CB 2.230 31.774 29.460 0.140 0.000 1.412 128 W HN 0.849 nan 8.180 nan 0.000 0.490 129 S N 1.549 117.003 115.700 -0.410 0.000 2.560 129 S HA -0.018 4.451 4.470 -0.002 0.000 0.284 129 S C 1.421 175.952 174.600 -0.116 0.000 1.327 129 S CA 0.993 59.019 58.200 -0.291 0.000 1.055 129 S CB 1.091 64.076 63.200 -0.357 0.000 0.868 129 S HN 0.526 nan 8.310 nan 0.000 0.506 130 T N 0.946 115.449 114.554 -0.085 0.000 3.100 130 T HA 0.110 4.459 4.350 -0.002 0.000 0.253 130 T C 0.048 174.944 174.700 0.327 0.000 1.118 130 T CA -0.166 61.937 62.100 0.006 0.000 1.058 130 T CB -0.349 68.443 68.868 -0.126 0.000 0.953 130 T HN 0.545 nan 8.240 nan 0.000 0.515 131 D N 2.116 122.631 120.400 0.191 0.000 2.531 131 D HA 0.384 5.023 4.640 -0.002 0.000 0.239 131 D C 1.475 177.974 176.300 0.332 0.000 1.144 131 D CA 1.630 55.743 54.000 0.189 0.000 0.869 131 D CB 0.249 41.082 40.800 0.056 0.000 1.160 131 D HN 0.499 nan 8.370 nan 0.000 0.484 132 G N 1.514 110.453 108.800 0.232 0.000 2.157 132 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.239 132 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.239 132 G C -0.391 174.499 174.900 -0.017 0.000 0.982 132 G CA -0.208 44.941 45.100 0.082 0.000 0.650 132 G HN 0.416 nan 8.290 nan 0.000 0.527 133 Y N 0.422 120.861 120.300 0.232 0.000 2.462 133 Y HA 0.627 5.176 4.550 -0.002 0.000 0.346 133 Y C 0.203 176.269 175.900 0.277 0.000 0.976 133 Y CA -1.355 56.928 58.100 0.304 0.000 1.044 133 Y CB 1.590 40.387 38.460 0.563 0.000 1.230 133 Y HN 0.171 nan 8.280 nan 0.000 0.455 134 E N 4.205 124.600 120.200 0.326 0.000 2.129 134 E HA 0.577 4.926 4.350 -0.002 0.000 0.268 134 E C -1.427 175.330 176.600 0.262 0.000 0.900 134 E CA -0.584 55.915 56.400 0.166 0.000 0.755 134 E CB 1.428 31.162 29.700 0.057 0.000 1.117 134 E HN 0.487 nan 8.360 nan 0.000 0.410 135 F N -0.716 119.277 119.950 0.071 0.000 2.741 135 F HA 0.422 4.948 4.527 -0.001 0.000 0.311 135 F C 0.184 176.036 175.800 0.086 0.000 1.149 135 F CA -0.919 57.134 58.000 0.089 0.000 0.930 135 F CB 1.187 40.304 39.000 0.195 0.000 1.312 135 F HN 0.139 nan 8.300 nan 0.000 0.450 136 E N 0.279 120.595 120.200 0.192 0.000 2.244 136 E HA 0.292 4.641 4.350 -0.002 0.000 0.196 136 E C -0.407 176.299 176.600 0.176 0.000 0.939 136 E CA 0.390 56.829 56.400 0.065 0.000 0.884 136 E CB 0.738 30.482 29.700 0.073 0.000 0.850 136 E HN 0.497 nan 8.360 nan 0.000 0.481 137 S N -0.046 115.879 115.700 0.375 0.000 2.536 137 S HA 0.466 4.935 4.470 -0.002 0.000 0.271 137 S C -1.185 173.645 174.600 0.383 0.000 1.134 137 S CA -0.743 57.659 58.200 0.336 0.000 0.897 137 S CB 2.253 65.565 63.200 0.187 0.000 1.094 137 S HN 0.016 nan 8.310 nan 0.000 0.473 138 S N 1.029 116.894 115.700 0.275 0.000 2.649 138 S HA 0.274 4.743 4.470 -0.002 0.000 0.274 138 S C -0.045 174.590 174.600 0.058 0.000 1.176 138 S CA -0.563 57.706 58.200 0.114 0.000 0.988 138 S CB 0.927 64.097 63.200 -0.050 0.000 1.071 138 S HN 0.616 nan 8.310 nan 0.000 0.478 139 E N 2.855 123.068 120.200 0.022 0.000 2.516 139 E HA 0.031 4.380 4.350 -0.002 0.000 0.199 139 E C 1.473 178.061 176.600 -0.020 0.000 1.069 139 E CA 0.711 57.118 56.400 0.011 0.000 0.876 139 E CB 0.060 29.765 29.700 0.008 0.000 0.843 139 E HN 0.645 nan 8.360 nan 0.000 0.530 140 A N 0.713 123.509 122.820 -0.040 0.000 2.275 140 A HA 0.147 4.466 4.320 -0.002 0.000 0.212 140 A C 0.866 178.444 177.584 -0.009 0.000 1.201 140 A CA -0.089 51.918 52.037 -0.050 0.000 0.843 140 A CB 0.426 19.373 19.000 -0.088 0.000 0.873 140 A HN -0.019 nan 8.150 nan 0.000 0.492 141 V N 0.971 120.856 119.914 -0.047 0.000 2.370 141 V HA 0.420 4.539 4.120 -0.002 0.000 0.279 141 V C -0.644 175.391 176.094 -0.098 0.000 1.029 141 V CA -0.319 61.912 62.300 -0.115 0.000 0.870 141 V CB 1.360 33.112 31.823 -0.118 0.000 0.984 141 V HN 0.075 nan 8.190 nan 0.000 0.451 142 V N 3.942 123.781 119.914 -0.124 0.000 2.525 142 V HA 0.466 4.585 4.120 -0.002 0.000 0.299 142 V C -0.266 175.792 176.094 -0.060 0.000 1.034 142 V CA -0.694 61.553 62.300 -0.089 0.000 0.863 142 V CB 1.694 33.431 31.823 -0.144 0.000 0.999 142 V HN 0.948 nan 8.190 nan 0.000 0.423 143 D N 4.139 124.521 120.400 -0.031 0.000 2.699 143 D HA -0.180 4.459 4.640 -0.002 0.000 0.239 143 D C 1.332 177.609 176.300 -0.040 0.000 1.136 143 D CA 1.609 55.596 54.000 -0.022 0.000 0.668 143 D CB -0.953 39.843 40.800 -0.006 0.000 1.060 143 D HN 1.483 nan 8.370 nan 0.000 0.429 144 G N -0.447 108.320 108.800 -0.056 0.000 2.186 144 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.266 144 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.266 144 G C 0.350 175.181 174.900 -0.114 0.000 0.982 144 G CA 1.175 46.230 45.100 -0.075 0.000 0.670 144 G HN 0.526 nan 8.290 nan 0.000 0.533 145 K N -1.026 119.303 120.400 -0.118 0.000 2.426 145 K HA 0.586 4.905 4.320 -0.002 0.000 0.251 145 K C -0.364 176.163 176.600 -0.122 0.000 0.941 145 K CA -1.027 55.191 56.287 -0.115 0.000 0.808 145 K CB 1.442 33.928 32.500 -0.023 0.000 1.265 145 K HN 0.024 nan 8.250 nan 0.000 0.432 146 F N 1.494 121.426 119.950 -0.030 0.000 2.518 146 F HA -0.081 4.446 4.527 -0.001 0.000 0.359 146 F C 1.919 177.666 175.800 -0.088 0.000 1.118 146 F CA -0.392 57.555 58.000 -0.089 0.000 1.287 146 F CB 0.849 39.811 39.000 -0.064 0.000 1.132 146 F HN 0.359 nan 8.300 nan 0.000 0.587 147 V N 0.818 120.731 119.914 -0.002 0.000 3.078 147 V HA 0.205 4.324 4.120 -0.002 0.000 0.265 147 V C 0.779 176.892 176.094 0.031 0.000 1.122 147 V CA 1.212 63.406 62.300 -0.177 0.000 1.141 147 V CB -1.329 30.100 31.823 -0.656 0.000 0.735 147 V HN 0.802 nan 8.190 nan 0.000 0.498 148 G N -0.846 107.986 108.800 0.054 0.000 2.649 148 G HA2 0.509 4.468 3.960 -0.002 0.000 0.290 148 G HA3 0.509 4.468 3.960 -0.002 0.000 0.290 148 G C -1.444 173.309 174.900 -0.244 0.000 1.426 148 G CA -0.662 44.461 45.100 0.039 0.000 0.794 148 G HN 0.231 nan 8.290 nan 0.000 0.483 149 L N 0.808 121.568 121.223 -0.772 0.000 2.593 149 L HA 0.433 4.772 4.340 -0.002 0.000 0.287 149 L C 0.706 177.005 176.870 -0.951 0.000 1.243 149 L CA 0.523 54.531 54.840 -1.387 0.000 0.890 149 L CB 0.247 41.002 42.059 -2.174 0.000 1.134 149 L HN 0.994 nan 8.230 nan 0.000 0.502 150 A N 7.074 129.312 122.820 -0.972 0.000 2.287 150 A HA 0.743 5.062 4.320 -0.002 0.000 0.317 150 A C -0.882 176.565 177.584 -0.228 0.000 1.220 150 A CA -0.610 50.989 52.037 -0.729 0.000 0.835 150 A CB 0.506 18.732 19.000 -1.290 0.000 1.180 150 A HN 0.721 nan 8.150 nan 0.000 0.500 151 L N 1.264 122.405 121.223 -0.136 0.000 2.309 151 L HA 0.694 5.033 4.340 -0.002 0.000 0.261 151 L C -1.053 175.906 176.870 0.149 0.000 1.021 151 L CA -0.858 53.998 54.840 0.026 0.000 0.823 151 L CB 2.475 44.489 42.059 -0.075 0.000 1.366 151 L HN 0.693 nan 8.230 nan 0.000 0.423 152 D N 1.233 121.709 120.400 0.126 0.000 2.354 152 D HA 0.247 4.886 4.640 -0.002 0.000 0.230 152 D C -0.562 175.772 176.300 0.057 0.000 1.361 152 D CA -0.319 53.758 54.000 0.129 0.000 0.992 152 D CB 1.674 42.557 40.800 0.139 0.000 1.409 152 D HN 0.215 nan 8.370 nan 0.000 0.573 153 L N 2.562 123.814 121.223 0.047 0.000 2.592 153 L HA 0.235 4.574 4.340 -0.002 0.000 0.227 153 L C 1.530 178.417 176.870 0.028 0.000 1.127 153 L CA 0.452 55.307 54.840 0.024 0.000 0.884 153 L CB 0.121 42.189 42.059 0.015 0.000 1.065 153 L HN 0.281 nan 8.230 nan 0.000 0.457 154 D N -0.668 119.758 120.400 0.044 0.000 2.262 154 D HA 0.039 4.678 4.640 -0.002 0.000 0.212 154 D C 1.450 177.767 176.300 0.029 0.000 0.964 154 D CA 0.797 54.824 54.000 0.045 0.000 0.875 154 D CB 0.290 41.134 40.800 0.073 0.000 0.996 154 D HN 0.287 nan 8.370 nan 0.000 0.497 155 N N -0.181 118.531 118.700 0.021 0.000 2.360 155 N HA 0.057 4.796 4.740 -0.002 0.000 0.211 155 N C 0.322 175.823 175.510 -0.015 0.000 1.147 155 N CA 0.184 53.234 53.050 0.001 0.000 0.866 155 N CB 0.770 39.252 38.487 -0.009 0.000 1.206 155 N HN 0.149 nan 8.380 nan 0.000 0.478 156 Q N 0.637 120.427 119.800 -0.016 0.000 2.144 156 Q HA 0.211 4.550 4.340 -0.002 0.000 0.305 156 Q C 0.743 176.732 176.000 -0.017 0.000 0.876 156 Q CA -0.157 55.627 55.803 -0.032 0.000 1.130 156 Q CB 0.771 29.465 28.738 -0.073 0.000 1.267 156 Q HN 0.181 nan 8.270 nan 0.000 0.433 157 S N -0.831 114.864 115.700 -0.007 0.000 2.420 157 S HA -0.171 4.298 4.470 -0.002 0.000 0.237 157 S C 1.790 176.383 174.600 -0.012 0.000 1.023 157 S CA 1.364 59.559 58.200 -0.007 0.000 0.991 157 S CB -0.321 62.877 63.200 -0.004 0.000 0.792 157 S HN 0.544 nan 8.310 nan 0.000 0.488 158 G N 1.390 110.183 108.800 -0.012 0.000 2.598 158 G HA2 0.028 3.987 3.960 -0.002 0.000 0.215 158 G HA3 0.028 3.987 3.960 -0.002 0.000 0.215 158 G C 1.387 176.283 174.900 -0.007 0.000 1.131 158 G CA 0.163 45.257 45.100 -0.010 0.000 0.785 158 G HN 0.636 nan 8.290 nan 0.000 0.539 159 K N 0.022 120.418 120.400 -0.007 0.000 2.361 159 K HA 0.097 4.416 4.320 -0.002 0.000 0.194 159 K C 2.220 178.829 176.600 0.014 0.000 1.032 159 K CA 0.360 56.652 56.287 0.009 0.000 1.048 159 K CB 0.138 32.639 32.500 0.001 0.000 0.842 159 K HN 0.052 nan 8.250 nan 0.000 0.526 160 T N 2.413 116.962 114.554 -0.009 0.000 2.624 160 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 160 T C 1.298 175.972 174.700 -0.043 0.000 1.041 160 T CA 1.992 64.070 62.100 -0.036 0.000 1.159 160 T CB -0.290 68.549 68.868 -0.048 0.000 0.863 160 T HN 0.226 nan 8.240 nan 0.000 0.434 161 D N 1.148 121.531 120.400 -0.029 0.000 2.092 161 D HA -0.118 4.521 4.640 -0.002 0.000 0.193 161 D C 2.353 178.656 176.300 0.005 0.000 0.994 161 D CA 1.477 55.462 54.000 -0.025 0.000 0.828 161 D CB -0.461 40.327 40.800 -0.020 0.000 0.963 161 D HN 0.732 nan 8.370 nan 0.000 0.450 162 E N 1.230 121.449 120.200 0.032 0.000 2.085 162 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 162 E C 2.157 178.832 176.600 0.125 0.000 0.994 162 E CA 0.747 57.190 56.400 0.073 0.000 0.801 162 E CB -0.327 29.420 29.700 0.080 0.000 0.743 162 E HN 0.174 nan 8.360 nan 0.000 0.453 163 R N 0.800 121.373 120.500 0.121 0.000 2.080 163 R HA -0.110 4.229 4.340 -0.002 0.000 0.236 163 R C 2.589 178.877 176.300 -0.021 0.000 1.137 163 R CA 1.666 57.854 56.100 0.147 0.000 0.943 163 R CB -0.498 29.842 30.300 0.066 0.000 0.846 163 R HN 0.080 nan 8.270 nan 0.000 0.431 164 V N 0.966 120.835 119.914 -0.074 0.000 2.332 164 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 164 V C 2.416 178.567 176.094 0.095 0.000 1.055 164 V CA 2.019 64.290 62.300 -0.050 0.000 1.038 164 V CB -0.772 30.985 31.823 -0.111 0.000 0.651 164 V HN 0.458 nan 8.190 nan 0.000 0.450 165 A N -0.052 122.815 122.820 0.078 0.000 1.877 165 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 165 A C 2.427 180.098 177.584 0.146 0.000 1.186 165 A CA 2.158 54.250 52.037 0.092 0.000 0.620 165 A CB -0.807 18.229 19.000 0.061 0.000 0.822 165 A HN 0.574 nan 8.150 nan 0.000 0.443 166 A N -1.729 121.217 122.820 0.210 0.000 1.898 166 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 166 A C 1.974 179.775 177.584 0.361 0.000 1.181 166 A CA 1.567 53.779 52.037 0.292 0.000 0.620 166 A CB -0.891 18.361 19.000 0.420 0.000 0.819 166 A HN 0.835 nan 8.150 nan 0.000 0.442 167 W N 0.748 122.112 121.300 0.108 0.000 2.338 167 W HA -0.163 4.496 4.660 -0.003 0.000 0.304 167 W C 1.809 178.355 176.519 0.044 0.000 1.212 167 W CA 1.835 59.194 57.345 0.025 0.000 1.264 167 W CB -0.446 28.825 29.460 -0.315 0.000 1.142 167 W HN 0.258 nan 8.180 nan 0.000 0.512 168 L N 0.315 121.599 121.223 0.102 0.000 2.017 168 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 168 L C 2.692 179.544 176.870 -0.029 0.000 1.073 168 L CA 1.651 56.476 54.840 -0.025 0.000 0.745 168 L CB -1.457 40.683 42.059 0.134 0.000 0.894 168 L HN 0.076 nan 8.230 nan 0.000 0.432 169 A N -0.826 122.021 122.820 0.046 0.000 1.972 169 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 169 A C 2.235 179.817 177.584 -0.003 0.000 1.169 169 A CA 1.801 53.861 52.037 0.038 0.000 0.635 169 A CB -0.520 18.520 19.000 0.067 0.000 0.810 169 A HN 0.517 nan 8.150 nan 0.000 0.446 170 Q N -0.243 119.554 119.800 -0.004 0.000 2.123 170 Q HA -0.086 4.253 4.340 -0.002 0.000 0.199 170 Q C 1.863 177.764 176.000 -0.164 0.000 0.966 170 Q CA 1.687 57.475 55.803 -0.026 0.000 0.845 170 Q CB -0.210 28.587 28.738 0.100 0.000 0.907 170 Q HN 0.891 nan 8.270 nan 0.000 0.439 171 I N -3.963 116.412 120.570 -0.326 0.000 3.783 171 I HA 0.310 4.479 4.170 -0.002 0.000 0.310 171 I C 1.978 177.857 176.117 -0.397 0.000 1.274 171 I CA 0.556 61.572 61.300 -0.474 0.000 1.294 171 I CB -0.233 37.297 38.000 -0.784 0.000 1.051 171 I HN 0.002 nan 8.210 nan 0.000 0.435 172 A N 2.849 125.543 122.820 -0.210 0.000 1.915 172 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 172 A C 0.211 177.731 177.584 -0.107 0.000 1.198 172 A CA 2.448 54.428 52.037 -0.095 0.000 0.647 172 A CB -2.139 16.859 19.000 -0.003 0.000 0.825 172 A HN 0.406 nan 8.150 nan 0.000 0.456 173 P HA -0.121 nan 4.420 nan 0.000 0.216 173 P C 1.008 178.220 177.300 -0.148 0.000 1.150 173 P CA 1.464 64.507 63.100 -0.094 0.000 0.837 173 P CB -0.041 31.610 31.700 -0.081 0.000 0.786 174 E N -1.881 118.136 120.200 -0.304 0.000 2.338 174 E HA -0.032 4.317 4.350 -0.002 0.000 0.197 174 E C 1.141 177.422 176.600 -0.532 0.000 1.007 174 E CA 0.888 57.026 56.400 -0.436 0.000 0.849 174 E CB -0.705 28.604 29.700 -0.653 0.000 0.774 174 E HN 0.404 nan 8.360 nan 0.000 0.506 175 F N -1.406 118.294 119.950 -0.417 0.000 2.661 175 F HA 0.252 4.778 4.527 -0.001 0.000 0.306 175 F C 1.256 176.969 175.800 -0.145 0.000 1.094 175 F CA -0.227 57.430 58.000 -0.572 0.000 1.254 175 F CB 0.982 39.648 39.000 -0.557 0.000 1.040 175 F HN 0.058 nan 8.300 nan 0.000 0.562 176 G N 2.396 111.245 108.800 0.082 0.000 2.283 176 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.280 176 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.280 176 G C 0.029 174.986 174.900 0.096 0.000 1.029 176 G CA -0.093 45.069 45.100 0.104 0.000 0.840 176 G HN 0.304 nan 8.290 nan 0.000 0.505 177 L N 0.414 121.680 121.223 0.073 0.000 2.349 177 L HA 0.461 4.800 4.340 -0.002 0.000 0.275 177 L C 0.910 177.857 176.870 0.127 0.000 1.115 177 L CA -0.110 54.782 54.840 0.087 0.000 0.820 177 L CB 1.660 43.748 42.059 0.048 0.000 1.135 177 L HN 0.226 nan 8.230 nan 0.000 0.445 178 S N 4.498 120.299 115.700 0.168 0.000 2.474 178 S HA 0.491 4.960 4.470 -0.002 0.000 0.320 178 S C -0.085 174.609 174.600 0.157 0.000 1.067 178 S CA -0.752 57.526 58.200 0.131 0.000 1.127 178 S CB 0.046 63.306 63.200 0.100 0.000 0.971 178 S HN 0.405 nan 8.310 nan 0.000 0.472 179 L N 0.000 121.295 121.223 0.120 0.000 2.949 179 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 179 L CA 0.000 54.882 54.840 0.070 0.000 0.813 179 L CB 0.000 42.099 42.059 0.066 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502