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 1mc8_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVPIGDLVPR KEIDLENLYG KKIAIDALNA IYQFLSTIRQ EDGTPLMDSK DATA SEQUENCE GRITSHLSGL FYRTINLMEA GIKPAYVFDG KPPEFKRKEL EKRREAREEA DATA SEQUENCE ELKWKEALAK GNLEEARKYA QRATKVNEML IEDAKKLLQL MGIPIIQAPS DATA SEQUENCE EGEAQAAYMA SKGDVYASAS QDYDSLLFGA PRLIRNLTIT GKRKMPGKDV DATA SEQUENCE YVEIKPELVV LDEVLKELKI TREKLIELAI LVGTDYNPGG VKGIGPKKAL DATA SEQUENCE EIVRYSRDPL AKFQRQSDVD LYAIKEFFLN PPVTNEYSLS WKEPDEEGIL DATA SEQUENCE KFLCDEHNFS EERVKNGIER LKKAIKAGRQ S 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.913 174.900 0.022 0.000 0.946 2 G CA 0.000 45.117 45.100 0.027 0.000 0.502 3 V N 0.819 120.758 119.914 0.042 0.000 2.481 3 V HA 0.629 4.751 4.120 0.002 0.000 0.286 3 V C -1.648 174.459 176.094 0.023 0.000 1.042 3 V CA -1.863 60.439 62.300 0.003 0.000 0.928 3 V CB 1.860 33.656 31.823 -0.046 0.000 0.986 3 V HN 0.529 nan 8.190 nan 0.000 0.462 4 P HA 0.131 nan 4.420 nan 0.000 0.263 4 P C 0.577 177.838 177.300 -0.064 0.000 1.386 4 P CA 0.324 63.416 63.100 -0.013 0.000 0.797 4 P CB -0.473 31.210 31.700 -0.029 0.000 1.381 5 I N -5.144 115.362 120.570 -0.107 0.000 3.688 5 I HA 0.274 4.445 4.170 0.002 0.000 0.307 5 I C 1.561 177.486 176.117 -0.319 0.000 1.287 5 I CA -0.142 61.048 61.300 -0.185 0.000 1.192 5 I CB -0.654 37.234 38.000 -0.186 0.000 1.043 5 I HN -0.177 nan 8.210 nan 0.000 0.442 6 G N 1.763 110.391 108.800 -0.286 0.000 2.453 6 G HA2 -0.223 3.738 3.960 0.002 0.000 0.215 6 G HA3 -0.223 3.738 3.960 0.002 0.000 0.215 6 G C 1.161 175.903 174.900 -0.264 0.000 1.201 6 G CA 0.986 45.858 45.100 -0.380 0.000 0.784 6 G HN 0.570 nan 8.290 nan 0.000 0.545 7 D N 0.519 120.825 120.400 -0.156 0.000 2.389 7 D HA -0.065 4.576 4.640 0.002 0.000 0.221 7 D C 2.175 178.393 176.300 -0.137 0.000 0.974 7 D CA 0.552 54.477 54.000 -0.124 0.000 0.923 7 D CB 0.114 40.857 40.800 -0.095 0.000 0.892 7 D HN 0.368 nan 8.370 nan 0.000 0.518 8 L N 0.364 121.480 121.223 -0.178 0.000 2.470 8 L HA 0.076 4.417 4.340 0.002 0.000 0.219 8 L C 0.970 177.739 176.870 -0.168 0.000 1.071 8 L CA 0.005 54.752 54.840 -0.156 0.000 0.850 8 L CB 0.431 42.397 42.059 -0.154 0.000 1.040 8 L HN -0.113 nan 8.230 nan 0.000 0.475 9 V N -0.491 119.275 119.914 -0.247 0.000 2.385 9 V HA 0.429 4.550 4.120 0.002 0.000 0.269 9 V C -2.129 173.893 176.094 -0.120 0.000 1.043 9 V CA -2.097 60.084 62.300 -0.197 0.000 0.906 9 V CB 0.362 32.030 31.823 -0.259 0.000 0.995 9 V HN -0.042 nan 8.190 nan 0.000 0.467 10 P HA 0.121 nan 4.420 nan 0.000 0.266 10 P C -0.664 176.640 177.300 0.006 0.000 1.180 10 P CA 0.236 63.319 63.100 -0.028 0.000 0.765 10 P CB 0.681 32.365 31.700 -0.026 0.000 0.806 11 R N 0.814 121.326 120.500 0.020 0.000 2.808 11 R HA 0.558 4.899 4.340 0.002 0.000 0.272 11 R C 0.192 176.512 176.300 0.035 0.000 0.995 11 R CA -0.753 55.374 56.100 0.046 0.000 0.917 11 R CB 2.402 32.743 30.300 0.068 0.000 1.217 11 R HN 0.416 nan 8.270 nan 0.000 0.471 12 K N 0.104 120.529 120.400 0.041 0.000 2.158 12 K HA 0.378 4.699 4.320 0.002 0.000 0.243 12 K C -0.507 176.119 176.600 0.043 0.000 1.079 12 K CA -0.655 55.654 56.287 0.037 0.000 0.920 12 K CB 1.188 33.710 32.500 0.037 0.000 1.400 12 K HN 0.741 nan 8.250 nan 0.000 0.561 13 E N -0.075 120.150 120.200 0.042 0.000 2.808 13 E HA 0.595 4.946 4.350 0.002 0.000 0.213 13 E C -0.316 176.314 176.600 0.050 0.000 0.784 13 E CA -0.773 55.654 56.400 0.044 0.000 1.154 13 E CB 1.321 31.044 29.700 0.038 0.000 1.693 13 E HN 0.451 nan 8.360 nan 0.000 0.422 14 I N -1.239 119.360 120.570 0.048 0.000 1.847 14 I HA 0.064 4.235 4.170 0.002 0.000 0.317 14 I C -2.074 174.070 176.117 0.046 0.000 2.885 14 I CA -0.546 60.785 61.300 0.053 0.000 0.978 14 I CB 2.094 40.134 38.000 0.066 0.000 2.197 14 I HN 0.637 nan 8.210 nan 0.000 0.694 15 D N 1.282 121.710 120.400 0.046 0.000 2.581 15 D HA 0.480 5.121 4.640 0.002 0.000 0.232 15 D C -0.721 175.604 176.300 0.043 0.000 1.143 15 D CA -0.491 53.533 54.000 0.040 0.000 0.881 15 D CB 2.096 42.918 40.800 0.036 0.000 1.500 15 D HN 0.187 nan 8.370 nan 0.000 0.458 16 L N 1.691 122.936 121.223 0.036 0.000 2.922 16 L HA 0.200 4.542 4.340 0.002 0.000 0.244 16 L C 0.891 177.781 176.870 0.033 0.000 1.324 16 L CA 0.994 55.854 54.840 0.034 0.000 1.172 16 L CB -0.750 41.324 42.059 0.025 0.000 1.545 16 L HN 0.445 nan 8.230 nan 0.000 0.438 17 E N -1.082 119.149 120.200 0.051 0.000 2.256 17 E HA 0.044 4.395 4.350 0.002 0.000 0.198 17 E C 1.185 177.849 176.600 0.108 0.000 0.908 17 E CA 0.095 56.543 56.400 0.080 0.000 0.915 17 E CB 0.300 30.043 29.700 0.072 0.000 0.890 17 E HN 0.375 nan 8.360 nan 0.000 0.484 18 N N 0.187 118.929 118.700 0.070 0.000 2.416 18 N HA 0.073 4.814 4.740 0.002 0.000 0.215 18 N C 0.066 175.595 175.510 0.033 0.000 1.208 18 N CA 0.190 53.267 53.050 0.045 0.000 0.834 18 N CB 0.189 38.694 38.487 0.029 0.000 1.072 18 N HN 0.063 nan 8.380 nan 0.000 0.472 19 L N 0.092 121.355 121.223 0.067 0.000 2.959 19 L HA 0.221 4.562 4.340 0.002 0.000 0.259 19 L C -0.342 176.588 176.870 0.101 0.000 1.185 19 L CA -0.499 54.376 54.840 0.059 0.000 0.998 19 L CB -0.154 41.944 42.059 0.066 0.000 1.337 19 L HN 0.238 nan 8.230 nan 0.000 0.555 20 Y N 1.798 122.074 120.300 -0.040 0.000 2.632 20 Y HA 0.267 4.818 4.550 0.002 0.000 0.329 20 Y C 1.366 177.234 175.900 -0.053 0.000 1.174 20 Y CA 0.500 58.578 58.100 -0.035 0.000 1.469 20 Y CB 0.403 38.844 38.460 -0.031 0.000 1.242 20 Y HN 0.319 nan 8.280 nan 0.000 0.540 21 G N 4.847 113.868 108.800 0.369 0.000 2.175 21 G HA2 -0.290 3.671 3.960 0.002 0.000 0.265 21 G HA3 -0.290 3.671 3.960 0.002 0.000 0.265 21 G C 0.107 175.044 174.900 0.061 0.000 0.979 21 G CA 0.353 45.570 45.100 0.195 0.000 0.663 21 G HN 0.585 nan 8.290 nan 0.000 0.533 22 K N 0.509 120.930 120.400 0.036 0.000 2.227 22 K HA 0.407 4.728 4.320 0.002 0.000 0.280 22 K C 0.371 176.994 176.600 0.038 0.000 1.041 22 K CA -0.681 55.608 56.287 0.004 0.000 0.905 22 K CB 1.428 33.906 32.500 -0.037 0.000 1.068 22 K HN 0.135 nan 8.250 nan 0.000 0.470 23 K N 2.762 123.186 120.400 0.039 0.000 2.484 23 K HA 0.130 4.451 4.320 0.002 0.000 0.280 23 K C -0.349 176.283 176.600 0.054 0.000 1.013 23 K CA 0.532 56.843 56.287 0.040 0.000 1.029 23 K CB 0.314 32.837 32.500 0.038 0.000 0.902 23 K HN 0.467 nan 8.250 nan 0.000 0.481 24 I N 2.431 123.017 120.570 0.026 0.000 2.569 24 I HA 0.253 4.424 4.170 0.002 0.000 0.290 24 I C -0.667 175.422 176.117 -0.046 0.000 1.088 24 I CA -1.037 60.267 61.300 0.007 0.000 1.047 24 I CB 2.131 40.132 38.000 0.001 0.000 1.237 24 I HN 0.594 nan 8.210 nan 0.000 0.421 25 A N 7.888 130.672 122.820 -0.060 0.000 2.310 25 A HA 0.627 4.948 4.320 0.002 0.000 0.300 25 A C -0.388 177.094 177.584 -0.170 0.000 1.269 25 A CA -0.167 51.809 52.037 -0.101 0.000 0.909 25 A CB -0.140 18.811 19.000 -0.081 0.000 1.144 25 A HN 0.635 nan 8.150 nan 0.000 0.540 26 I N 3.108 123.492 120.570 -0.310 0.000 2.312 26 I HA 0.111 4.282 4.170 0.002 0.000 0.290 26 I C 0.140 176.037 176.117 -0.367 0.000 1.008 26 I CA -0.516 60.521 61.300 -0.439 0.000 1.226 26 I CB 1.337 38.836 38.000 -0.835 0.000 1.371 26 I HN 0.670 nan 8.210 nan 0.000 0.468 27 D N 6.186 126.468 120.400 -0.197 0.000 2.412 27 D HA 0.048 4.689 4.640 0.002 0.000 0.257 27 D C 0.874 177.129 176.300 -0.076 0.000 1.217 27 D CA 0.134 54.058 54.000 -0.126 0.000 0.897 27 D CB 1.524 42.285 40.800 -0.066 0.000 1.132 27 D HN 0.710 nan 8.370 nan 0.000 0.493 28 A N 4.740 127.518 122.820 -0.071 0.000 1.845 28 A HA -0.205 4.116 4.320 0.002 0.000 0.215 28 A C 2.031 179.604 177.584 -0.019 0.000 1.195 28 A CA 0.770 52.845 52.037 0.063 0.000 0.616 28 A CB -0.608 18.130 19.000 -0.436 0.000 0.832 28 A HN 0.622 nan 8.150 nan 0.000 0.443 29 L N 0.627 121.807 121.223 -0.073 0.000 2.129 29 L HA -0.226 4.115 4.340 0.002 0.000 0.212 29 L C 1.943 178.882 176.870 0.115 0.000 1.087 29 L CA 2.431 57.288 54.840 0.028 0.000 0.757 29 L CB -1.167 40.943 42.059 0.085 0.000 0.896 29 L HN 0.607 nan 8.230 nan 0.000 0.434 30 N N -1.085 117.656 118.700 0.067 0.000 2.080 30 N HA -0.149 4.592 4.740 0.002 0.000 0.189 30 N C 1.889 177.374 175.510 -0.042 0.000 1.036 30 N CA 1.517 54.594 53.050 0.046 0.000 0.846 30 N CB -0.225 38.246 38.487 -0.026 0.000 1.015 30 N HN 0.413 nan 8.380 nan 0.000 0.423 31 A N 0.417 123.191 122.820 -0.076 0.000 1.892 31 A HA -0.168 4.153 4.320 0.002 0.000 0.218 31 A C 2.178 179.584 177.584 -0.297 0.000 1.188 31 A CA 1.471 53.370 52.037 -0.230 0.000 0.631 31 A CB -0.942 18.168 19.000 0.183 0.000 0.822 31 A HN 0.372 nan 8.150 nan 0.000 0.447 32 I N -2.227 118.347 120.570 0.006 0.000 2.286 32 I HA -0.221 3.950 4.170 0.002 0.000 0.248 32 I C 2.100 178.175 176.117 -0.071 0.000 1.115 32 I CA 1.261 62.607 61.300 0.076 0.000 1.392 32 I CB -0.338 37.645 38.000 -0.030 0.000 1.065 32 I HN 0.417 nan 8.210 nan 0.000 0.418 33 Y N -0.089 120.199 120.300 -0.019 0.000 2.519 33 Y HA -0.074 4.478 4.550 0.002 0.000 0.287 33 Y C 2.367 178.225 175.900 -0.070 0.000 1.128 33 Y CA 0.591 58.692 58.100 0.001 0.000 1.282 33 Y CB -0.115 38.349 38.460 0.006 0.000 1.027 33 Y HN 0.168 nan 8.280 nan 0.000 0.551 34 Q N -1.189 118.546 119.800 -0.108 0.000 2.230 34 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 34 Q C 1.677 177.594 176.000 -0.139 0.000 0.963 34 Q CA 1.124 56.802 55.803 -0.209 0.000 0.866 34 Q CB -0.318 28.169 28.738 -0.418 0.000 0.931 34 Q HN 0.446 nan 8.270 nan 0.000 0.452 35 F N 0.115 120.120 119.950 0.093 0.000 2.123 35 F HA -0.043 4.485 4.527 0.002 0.000 0.289 35 F C 2.124 177.980 175.800 0.093 0.000 1.099 35 F CA 0.091 58.149 58.000 0.096 0.000 1.234 35 F CB -1.128 37.945 39.000 0.122 0.000 1.034 35 F HN -0.034 nan 8.300 nan 0.000 0.479 36 L N -0.115 121.260 121.223 0.254 0.000 2.283 36 L HA -0.283 4.058 4.340 0.002 0.000 0.217 36 L C 2.194 179.145 176.870 0.135 0.000 1.104 36 L CA 1.601 56.547 54.840 0.177 0.000 0.772 36 L CB -0.951 41.187 42.059 0.131 0.000 0.899 36 L HN 0.084 nan 8.230 nan 0.000 0.439 37 S N -2.421 113.355 115.700 0.128 0.000 2.384 37 S HA -0.043 4.428 4.470 0.002 0.000 0.217 37 S C 1.839 176.489 174.600 0.083 0.000 1.041 37 S CA 1.144 59.394 58.200 0.083 0.000 0.948 37 S CB -0.283 62.953 63.200 0.060 0.000 0.872 37 S HN 0.415 nan 8.310 nan 0.000 0.512 38 T N 2.460 117.079 114.554 0.108 0.000 2.857 38 T HA 0.160 4.511 4.350 0.002 0.000 0.266 38 T C 0.644 175.416 174.700 0.120 0.000 1.048 38 T CA 0.685 62.850 62.100 0.108 0.000 1.139 38 T CB -0.172 68.778 68.868 0.137 0.000 0.874 38 T HN 0.160 nan 8.240 nan 0.000 0.455 39 I N 3.416 124.082 120.570 0.161 0.000 2.278 39 I HA 0.326 4.497 4.170 0.002 0.000 0.296 39 I C 0.463 176.626 176.117 0.076 0.000 1.121 39 I CA 0.143 61.513 61.300 0.117 0.000 1.267 39 I CB -0.522 37.562 38.000 0.140 0.000 1.447 39 I HN 0.148 nan 8.210 nan 0.000 0.509 40 R N 4.245 124.771 120.500 0.043 0.000 2.960 40 R HA 0.560 4.901 4.340 0.002 0.000 0.249 40 R C -0.356 175.943 176.300 -0.001 0.000 1.192 40 R CA -0.987 55.126 56.100 0.022 0.000 1.035 40 R CB 1.641 31.952 30.300 0.018 0.000 1.234 40 R HN 0.441 nan 8.270 nan 0.000 0.493 41 Q N 1.166 120.960 119.800 -0.010 0.000 2.260 41 Q HA 0.083 4.425 4.340 0.002 0.000 0.242 41 Q C 0.560 176.550 176.000 -0.017 0.000 0.932 41 Q CA -0.269 55.521 55.803 -0.021 0.000 0.891 41 Q CB 1.203 29.927 28.738 -0.024 0.000 1.222 41 Q HN 0.683 nan 8.270 nan 0.000 0.453 42 E N 0.585 120.773 120.200 -0.020 0.000 2.267 42 E HA -0.250 4.101 4.350 0.002 0.000 0.197 42 E C 0.449 177.040 176.600 -0.014 0.000 0.998 42 E CA 1.601 57.991 56.400 -0.016 0.000 0.830 42 E CB -0.113 29.576 29.700 -0.019 0.000 0.751 42 E HN 0.721 nan 8.360 nan 0.000 0.491 43 D N 0.675 121.066 120.400 -0.016 0.000 2.352 43 D HA 0.101 4.742 4.640 0.002 0.000 0.236 43 D C 0.568 176.859 176.300 -0.015 0.000 1.148 43 D CA 0.468 54.459 54.000 -0.015 0.000 0.844 43 D CB -0.099 40.691 40.800 -0.017 0.000 0.933 43 D HN 0.234 nan 8.370 nan 0.000 0.507 44 G N 0.988 109.781 108.800 -0.013 0.000 2.325 44 G HA2 -0.180 3.781 3.960 0.002 0.000 0.274 44 G HA3 -0.180 3.781 3.960 0.002 0.000 0.274 44 G C -0.090 174.800 174.900 -0.017 0.000 0.921 44 G CA 0.667 45.759 45.100 -0.012 0.000 1.340 44 G HN 0.530 nan 8.290 nan 0.000 0.447 45 T N 0.237 114.781 114.554 -0.015 0.000 2.830 45 T HA 0.699 5.050 4.350 0.002 0.000 0.322 45 T C -3.198 171.496 174.700 -0.011 0.000 1.501 45 T CA -1.099 60.989 62.100 -0.020 0.000 1.036 45 T CB 3.215 72.070 68.868 -0.021 0.000 1.379 45 T HN 0.196 nan 8.240 nan 0.000 0.493 46 P HA 0.426 nan 4.420 nan 0.000 0.284 46 P C -0.446 176.867 177.300 0.022 0.000 1.253 46 P CA -0.618 62.492 63.100 0.017 0.000 0.800 46 P CB 0.613 32.322 31.700 0.015 0.000 0.961 47 L N 3.144 124.383 121.223 0.026 0.000 2.640 47 L HA -0.033 4.308 4.340 0.002 0.000 0.280 47 L C 0.711 177.604 176.870 0.037 0.000 1.229 47 L CA 1.504 56.346 54.840 0.004 0.000 0.919 47 L CB -0.446 41.601 42.059 -0.020 0.000 1.168 47 L HN 0.372 nan 8.230 nan 0.000 0.496 48 M N 3.009 122.622 119.600 0.022 0.000 2.572 48 M HA 0.391 4.872 4.480 0.002 0.000 0.299 48 M C -0.770 175.557 176.300 0.045 0.000 1.205 48 M CA -0.774 54.560 55.300 0.057 0.000 0.876 48 M CB 1.874 34.506 32.600 0.053 0.000 1.728 48 M HN 0.481 nan 8.290 nan 0.000 0.458 49 D N 0.421 120.878 120.400 0.095 0.000 2.253 49 D HA 0.302 4.943 4.640 0.002 0.000 0.249 49 D C 0.140 176.455 176.300 0.025 0.000 1.049 49 D CA -0.349 53.699 54.000 0.080 0.000 0.929 49 D CB 1.322 42.228 40.800 0.177 0.000 1.176 49 D HN 0.591 nan 8.370 nan 0.000 0.437 50 S N 1.047 116.746 115.700 -0.003 0.000 2.409 50 S HA -0.203 4.268 4.470 0.002 0.000 0.237 50 S C 1.373 175.968 174.600 -0.009 0.000 1.060 50 S CA 1.249 59.443 58.200 -0.010 0.000 1.052 50 S CB -0.179 63.010 63.200 -0.019 0.000 0.871 50 S HN 0.518 nan 8.310 nan 0.000 0.465 51 K N 0.677 121.066 120.400 -0.019 0.000 2.569 51 K HA 0.203 4.524 4.320 0.002 0.000 0.193 51 K C 1.548 178.155 176.600 0.013 0.000 1.026 51 K CA 0.717 56.996 56.287 -0.012 0.000 1.093 51 K CB -0.449 32.031 32.500 -0.033 0.000 0.849 51 K HN 0.510 nan 8.250 nan 0.000 0.509 52 G N 1.856 110.671 108.800 0.026 0.000 3.400 52 G HA2 -0.303 3.659 3.960 0.002 0.000 0.209 52 G HA3 -0.303 3.659 3.960 0.002 0.000 0.209 52 G C 0.122 175.069 174.900 0.079 0.000 1.411 52 G CA -0.026 45.102 45.100 0.045 0.000 0.917 52 G HN 0.383 nan 8.290 nan 0.000 0.570 53 R N 2.689 123.252 120.500 0.105 0.000 2.756 53 R HA 0.355 4.696 4.340 0.002 0.000 0.264 53 R C 1.034 177.447 176.300 0.188 0.000 1.026 53 R CA 0.466 56.663 56.100 0.161 0.000 1.121 53 R CB -0.071 30.339 30.300 0.183 0.000 0.999 53 R HN 1.211 nan 8.270 nan 0.000 0.449 54 I N -1.578 119.123 120.570 0.219 0.000 3.004 54 I HA 0.199 4.370 4.170 0.002 0.000 0.287 54 I C 0.165 176.416 176.117 0.224 0.000 1.144 54 I CA -0.206 61.224 61.300 0.216 0.000 1.353 54 I CB 1.032 39.190 38.000 0.263 0.000 1.417 54 I HN 0.651 nan 8.210 nan 0.000 0.602 55 T N 0.987 115.655 114.554 0.190 0.000 3.186 55 T HA 0.093 4.444 4.350 0.002 0.000 0.292 55 T C 1.351 176.126 174.700 0.125 0.000 0.915 55 T CA 0.377 62.541 62.100 0.106 0.000 0.902 55 T CB 0.051 68.991 68.868 0.119 0.000 1.192 55 T HN 0.784 nan 8.240 nan 0.000 0.563 56 S N 1.519 117.337 115.700 0.197 0.000 2.387 56 S HA -0.129 4.342 4.470 0.002 0.000 0.226 56 S C 1.717 176.443 174.600 0.210 0.000 1.026 56 S CA 1.439 59.751 58.200 0.185 0.000 0.972 56 S CB -0.589 62.723 63.200 0.186 0.000 0.814 56 S HN 0.900 nan 8.310 nan 0.000 0.477 57 H N 0.782 119.924 119.070 0.122 0.000 2.561 57 H HA 0.246 4.803 4.556 0.002 0.000 0.278 57 H C 1.564 176.913 175.328 0.035 0.000 1.014 57 H CA 0.586 56.715 56.048 0.135 0.000 1.211 57 H CB -0.364 29.466 29.762 0.113 0.000 1.365 57 H HN 0.287 nan 8.280 nan 0.000 0.594 58 L N -0.552 120.432 121.223 -0.399 0.000 2.185 58 L HA 0.008 4.349 4.340 0.002 0.000 0.198 58 L C 2.661 179.492 176.870 -0.065 0.000 1.079 58 L CA 0.779 55.404 54.840 -0.359 0.000 0.780 58 L CB -0.570 41.173 42.059 -0.527 0.000 0.955 58 L HN 0.288 nan 8.230 nan 0.000 0.462 59 S N -0.013 115.847 115.700 0.268 0.000 2.440 59 S HA -0.113 4.358 4.470 0.002 0.000 0.238 59 S C 1.693 176.433 174.600 0.234 0.000 1.010 59 S CA 1.305 59.800 58.200 0.490 0.000 0.972 59 S CB -0.339 63.095 63.200 0.390 0.000 0.774 59 S HN 0.515 nan 8.310 nan 0.000 0.501 60 G N 1.337 110.050 108.800 -0.144 0.000 2.624 60 G HA2 0.045 4.006 3.960 0.002 0.000 0.216 60 G HA3 0.045 4.006 3.960 0.002 0.000 0.216 60 G C 1.245 175.668 174.900 -0.795 0.000 1.274 60 G CA 0.461 45.088 45.100 -0.788 0.000 0.856 60 G HN 0.448 nan 8.290 nan 0.000 0.555 61 L N -0.412 120.393 121.223 -0.697 0.000 2.054 61 L HA -0.230 4.111 4.340 0.002 0.000 0.220 61 L C 2.618 179.395 176.870 -0.155 0.000 1.081 61 L CA 1.980 56.659 54.840 -0.269 0.000 0.780 61 L CB -0.430 41.553 42.059 -0.126 0.000 0.893 61 L HN 0.329 nan 8.230 nan 0.000 0.438 62 F N -0.521 119.265 119.950 -0.274 0.000 2.060 62 F HA -0.261 4.267 4.527 0.001 0.000 0.295 62 F C 2.305 177.962 175.800 -0.238 0.000 1.120 62 F CA 1.536 59.356 58.000 -0.300 0.000 1.205 62 F CB -0.412 38.295 39.000 -0.487 0.000 0.986 62 F HN -0.096 nan 8.300 nan 0.000 0.470 63 Y N -0.504 119.646 120.300 -0.251 0.000 2.395 63 Y HA -0.018 4.533 4.550 0.001 0.000 0.293 63 Y C 2.534 178.291 175.900 -0.239 0.000 1.123 63 Y CA 0.649 58.546 58.100 -0.339 0.000 1.227 63 Y CB -0.343 38.077 38.460 -0.067 0.000 1.012 63 Y HN -0.076 nan 8.280 nan 0.000 0.552 64 R N 0.165 120.635 120.500 -0.050 0.000 2.093 64 R HA -0.089 4.252 4.340 0.002 0.000 0.224 64 R C 2.334 178.665 176.300 0.052 0.000 1.101 64 R CA 1.740 57.851 56.100 0.019 0.000 0.979 64 R CB -0.838 29.511 30.300 0.081 0.000 0.877 64 R HN 0.481 nan 8.270 nan 0.000 0.441 65 T N -1.099 113.481 114.554 0.043 0.000 2.821 65 T HA -0.039 4.312 4.350 0.002 0.000 0.267 65 T C 2.165 176.860 174.700 -0.009 0.000 1.046 65 T CA 0.976 63.134 62.100 0.096 0.000 1.139 65 T CB -0.359 68.605 68.868 0.161 0.000 0.871 65 T HN 0.120 nan 8.240 nan 0.000 0.454 66 I N 2.649 123.142 120.570 -0.128 0.000 2.163 66 I HA -0.203 3.969 4.170 0.002 0.000 0.243 66 I C 2.784 178.856 176.117 -0.076 0.000 1.085 66 I CA 2.015 63.222 61.300 -0.156 0.000 1.347 66 I CB -0.629 37.159 38.000 -0.353 0.000 1.044 66 I HN 0.383 nan 8.210 nan 0.000 0.408 67 N N 1.234 119.908 118.700 -0.043 0.000 2.309 67 N HA -0.127 4.614 4.740 0.002 0.000 0.182 67 N C 1.764 177.269 175.510 -0.007 0.000 1.018 67 N CA 1.062 54.103 53.050 -0.016 0.000 0.876 67 N CB -0.154 38.336 38.487 0.005 0.000 0.972 67 N HN 0.297 nan 8.380 nan 0.000 0.434 68 L N -0.517 120.711 121.223 0.009 0.000 2.027 68 L HA -0.070 4.271 4.340 0.002 0.000 0.206 68 L C 2.511 179.377 176.870 -0.006 0.000 1.074 68 L CA 1.187 56.036 54.840 0.014 0.000 0.745 68 L CB -0.384 41.699 42.059 0.040 0.000 0.898 68 L HN 0.299 nan 8.230 nan 0.000 0.433 69 M N -0.275 119.320 119.600 -0.008 0.000 2.175 69 M HA -0.199 4.282 4.480 0.002 0.000 0.264 69 M C 2.081 178.357 176.300 -0.039 0.000 1.063 69 M CA 1.662 56.953 55.300 -0.016 0.000 1.119 69 M CB -0.011 32.582 32.600 -0.011 0.000 1.377 69 M HN 0.135 nan 8.290 nan 0.000 0.415 70 E N -0.357 119.816 120.200 -0.044 0.000 2.153 70 E HA -0.167 4.184 4.350 0.002 0.000 0.194 70 E C 1.805 178.353 176.600 -0.086 0.000 0.988 70 E CA 1.094 57.460 56.400 -0.057 0.000 0.811 70 E CB -0.158 29.516 29.700 -0.044 0.000 0.746 70 E HN 0.621 nan 8.360 nan 0.000 0.466 71 A N 0.038 122.814 122.820 -0.074 0.000 2.119 71 A HA 0.119 4.441 4.320 0.002 0.000 0.217 71 A C 1.838 179.325 177.584 -0.162 0.000 1.153 71 A CA 1.182 53.159 52.037 -0.100 0.000 0.692 71 A CB -0.149 18.823 19.000 -0.047 0.000 0.799 71 A HN 0.371 nan 8.150 nan 0.000 0.458 72 G N -1.528 107.198 108.800 -0.123 0.000 2.184 72 G HA2 -0.161 3.801 3.960 0.002 0.000 0.206 72 G HA3 -0.161 3.801 3.960 0.002 0.000 0.206 72 G C 0.117 175.013 174.900 -0.007 0.000 0.995 72 G CA -0.021 45.005 45.100 -0.124 0.000 0.651 72 G HN 0.406 nan 8.290 nan 0.000 0.511 73 I N 0.781 121.353 120.570 0.003 0.000 2.638 73 I HA 0.437 4.608 4.170 0.002 0.000 0.286 73 I C 0.575 176.707 176.117 0.026 0.000 1.088 73 I CA -0.419 60.899 61.300 0.029 0.000 1.397 73 I CB 1.213 39.229 38.000 0.026 0.000 1.414 73 I HN 0.094 nan 8.210 nan 0.000 0.566 74 K N 8.450 128.867 120.400 0.029 0.000 2.307 74 K HA 0.509 4.830 4.320 0.002 0.000 0.263 74 K C -2.818 173.796 176.600 0.024 0.000 0.973 74 K CA -2.006 54.297 56.287 0.026 0.000 0.846 74 K CB 1.494 34.006 32.500 0.021 0.000 1.100 74 K HN 0.138 nan 8.250 nan 0.000 0.438 75 P HA 0.449 nan 4.420 nan 0.000 0.290 75 P C -1.360 175.970 177.300 0.050 0.000 1.283 75 P CA -0.835 62.270 63.100 0.007 0.000 0.869 75 P CB 1.869 33.572 31.700 0.004 0.000 1.100 76 A N 2.803 125.627 122.820 0.006 0.000 2.357 76 A HA 0.516 4.838 4.320 0.002 0.000 0.295 76 A C -1.307 176.326 177.584 0.081 0.000 1.121 76 A CA -0.563 51.531 52.037 0.094 0.000 0.742 76 A CB 0.435 19.466 19.000 0.052 0.000 1.181 76 A HN 0.411 nan 8.150 nan 0.000 0.454 77 Y N 1.797 122.178 120.300 0.135 0.000 2.359 77 Y HA 0.349 4.900 4.550 0.002 0.000 0.334 77 Y C 0.619 176.557 175.900 0.064 0.000 1.058 77 Y CA 0.277 58.426 58.100 0.081 0.000 1.244 77 Y CB 1.198 39.731 38.460 0.122 0.000 1.187 77 Y HN 0.426 nan 8.280 nan 0.000 0.510 78 V N 5.517 125.434 119.914 0.005 0.000 2.607 78 V HA 0.218 4.339 4.120 0.002 0.000 0.289 78 V C -0.368 175.627 176.094 -0.164 0.000 1.053 78 V CA -0.734 61.579 62.300 0.022 0.000 0.996 78 V CB 0.633 32.423 31.823 -0.056 0.000 0.995 78 V HN 0.428 nan 8.190 nan 0.000 0.476 79 F N 1.758 121.733 119.950 0.041 0.000 2.443 79 F HA 0.445 4.973 4.527 0.002 0.000 0.335 79 F C 0.550 176.368 175.800 0.029 0.000 1.104 79 F CA -0.946 57.084 58.000 0.049 0.000 1.013 79 F CB 1.137 40.162 39.000 0.041 0.000 1.136 79 F HN 0.437 nan 8.300 nan 0.000 0.470 80 D N 1.297 121.760 120.400 0.105 0.000 2.382 80 D HA 0.289 4.930 4.640 0.002 0.000 0.240 80 D C 0.586 176.950 176.300 0.106 0.000 1.146 80 D CA 0.277 54.331 54.000 0.090 0.000 0.897 80 D CB 1.185 42.037 40.800 0.088 0.000 1.197 80 D HN 0.682 nan 8.370 nan 0.000 0.432 81 G N 0.689 109.532 108.800 0.072 0.000 2.714 81 G HA2 0.197 4.158 3.960 0.002 0.000 0.197 81 G HA3 0.197 4.158 3.960 0.002 0.000 0.197 81 G C -0.388 174.544 174.900 0.053 0.000 1.449 81 G CA -0.527 44.607 45.100 0.056 0.000 1.065 81 G HN 0.289 nan 8.290 nan 0.000 0.575 82 K N 2.324 122.743 120.400 0.032 0.000 2.316 82 K HA 0.236 4.557 4.320 0.002 0.000 0.289 82 K C -2.173 174.444 176.600 0.028 0.000 1.070 82 K CA -1.233 55.068 56.287 0.023 0.000 0.928 82 K CB 1.305 33.807 32.500 0.003 0.000 1.039 82 K HN 0.265 nan 8.250 nan 0.000 0.480 83 P HA -0.006 nan 4.420 nan 0.000 0.269 83 P C -1.946 175.368 177.300 0.023 0.000 1.209 83 P CA -1.035 62.117 63.100 0.088 0.000 0.776 83 P CB 0.482 32.252 31.700 0.116 0.000 0.876 84 P HA -0.162 nan 4.420 nan 0.000 0.219 84 P C 0.109 177.199 177.300 -0.350 0.000 1.146 84 P CA 1.003 63.936 63.100 -0.279 0.000 0.808 84 P CB -0.044 31.299 31.700 -0.595 0.000 0.779 85 E N -2.141 117.970 120.200 -0.149 0.000 2.260 85 E HA -0.182 4.169 4.350 0.002 0.000 0.204 85 E C -0.271 176.211 176.600 -0.197 0.000 1.319 85 E CA -0.021 56.319 56.400 -0.100 0.000 0.679 85 E CB -1.896 27.740 29.700 -0.106 0.000 1.158 85 E HN 0.244 nan 8.360 nan 0.000 0.376 86 F N 0.335 120.262 119.950 -0.039 0.000 2.722 86 F HA -0.023 4.505 4.527 0.002 0.000 0.298 86 F C 1.389 177.180 175.800 -0.014 0.000 1.175 86 F CA 0.993 58.942 58.000 -0.086 0.000 1.462 86 F CB 0.209 39.140 39.000 -0.114 0.000 1.111 86 F HN 0.041 nan 8.300 nan 0.000 0.592 87 K N -0.445 120.043 120.400 0.147 0.000 2.209 87 K HA 0.328 4.649 4.320 0.002 0.000 0.238 87 K C 0.544 177.189 176.600 0.075 0.000 1.028 87 K CA -0.894 55.469 56.287 0.128 0.000 0.935 87 K CB 0.483 33.039 32.500 0.095 0.000 1.162 87 K HN -0.259 nan 8.250 nan 0.000 0.485 88 R N 1.166 121.707 120.500 0.068 0.000 2.801 88 R HA -0.003 4.338 4.340 0.002 0.000 0.273 88 R C 1.067 177.382 176.300 0.026 0.000 1.080 88 R CA 0.108 56.238 56.100 0.049 0.000 1.197 88 R CB 0.159 30.488 30.300 0.048 0.000 1.109 88 R HN 0.549 nan 8.270 nan 0.000 0.535 89 K N 1.288 121.701 120.400 0.020 0.000 1.974 89 K HA -0.141 4.180 4.320 0.002 0.000 0.211 89 K C 0.529 177.134 176.600 0.009 0.000 1.039 89 K CA 1.387 57.679 56.287 0.009 0.000 0.947 89 K CB -0.011 32.494 32.500 0.009 0.000 0.735 89 K HN 0.493 nan 8.250 nan 0.000 0.441 90 E N -1.176 119.031 120.200 0.012 0.000 3.315 90 E HA -0.258 4.094 4.350 0.002 0.000 0.265 90 E C 0.069 176.673 176.600 0.008 0.000 0.818 90 E CA 1.913 58.319 56.400 0.011 0.000 0.806 90 E CB -0.773 28.936 29.700 0.014 0.000 1.413 90 E HN 0.473 nan 8.360 nan 0.000 0.463 91 L N -0.862 120.364 121.223 0.005 0.000 3.573 91 L HA 0.201 4.542 4.340 0.002 0.000 0.335 91 L C 1.010 177.880 176.870 0.001 0.000 1.321 91 L CA 0.340 55.182 54.840 0.003 0.000 1.009 91 L CB 0.569 42.631 42.059 0.004 0.000 1.417 91 L HN 0.032 nan 8.230 nan 0.000 0.619 92 E N 2.053 122.253 120.200 -0.000 0.000 3.865 92 E HA -0.349 4.002 4.350 0.002 0.000 0.284 92 E C -0.260 176.337 176.600 -0.006 0.000 1.315 92 E CA 2.545 58.943 56.400 -0.004 0.000 1.960 92 E CB -0.454 29.244 29.700 -0.003 0.000 1.748 92 E HN 0.402 nan 8.360 nan 0.000 0.299 93 K N 1.391 121.788 120.400 -0.005 0.000 2.266 93 K HA 0.388 4.709 4.320 0.002 0.000 0.274 93 K C -0.338 176.259 176.600 -0.004 0.000 1.090 93 K CA 0.015 56.297 56.287 -0.007 0.000 0.925 93 K CB 0.945 33.441 32.500 -0.006 0.000 1.225 93 K HN 0.188 nan 8.250 nan 0.000 0.458 94 R N 2.999 123.496 120.500 -0.004 0.000 4.886 94 R HA 0.004 4.345 4.340 0.002 0.000 0.181 94 R C -0.081 176.219 176.300 -0.000 0.000 1.989 94 R CA -0.177 55.922 56.100 -0.001 0.000 1.623 94 R CB -0.593 29.707 30.300 0.000 0.000 1.383 94 R HN 0.603 nan 8.270 nan 0.000 0.847 95 R N -0.671 119.829 120.500 -0.000 0.000 2.573 95 R HA 0.181 4.522 4.340 0.002 0.000 0.272 95 R C -0.456 175.846 176.300 0.003 0.000 1.009 95 R CA -0.743 55.357 56.100 0.001 0.000 1.059 95 R CB 0.556 30.856 30.300 -0.000 0.000 1.112 95 R HN 0.138 nan 8.270 nan 0.000 0.517 96 E N 0.311 120.514 120.200 0.005 0.000 1.745 96 E HA -0.268 4.083 4.350 0.002 0.000 0.166 96 E C -0.650 175.954 176.600 0.007 0.000 1.247 96 E CA 0.606 57.010 56.400 0.007 0.000 0.566 96 E CB -0.986 28.719 29.700 0.007 0.000 1.034 96 E HN 0.617 nan 8.360 nan 0.000 0.278 97 A N 2.587 125.412 122.820 0.007 0.000 2.457 97 A HA 0.200 4.521 4.320 0.002 0.000 0.298 97 A C 0.384 177.973 177.584 0.008 0.000 1.288 97 A CA -0.373 51.668 52.037 0.006 0.000 0.956 97 A CB 0.257 19.259 19.000 0.005 0.000 1.135 97 A HN 0.234 nan 8.150 nan 0.000 0.535 98 R N 2.284 122.788 120.500 0.008 0.000 3.892 98 R HA -0.021 4.320 4.340 0.002 0.000 0.229 98 R C 0.733 177.039 176.300 0.009 0.000 1.090 98 R CA 0.702 56.808 56.100 0.010 0.000 0.947 98 R CB -0.746 29.560 30.300 0.009 0.000 1.041 98 R HN 0.863 nan 8.270 nan 0.000 0.437 99 E N -0.178 120.029 120.200 0.011 0.000 2.431 99 E HA 0.229 4.580 4.350 0.002 0.000 0.268 99 E C -0.985 175.627 176.600 0.020 0.000 0.953 99 E CA -0.871 55.535 56.400 0.010 0.000 0.810 99 E CB 0.771 30.473 29.700 0.004 0.000 1.369 99 E HN 0.207 nan 8.360 nan 0.000 0.440 100 E N 0.285 120.500 120.200 0.026 0.000 2.052 100 E HA 0.484 4.835 4.350 0.002 0.000 0.283 100 E C -0.590 176.043 176.600 0.054 0.000 1.071 100 E CA -0.331 56.094 56.400 0.042 0.000 0.851 100 E CB 0.657 30.389 29.700 0.054 0.000 1.066 100 E HN 0.535 nan 8.360 nan 0.000 0.396 101 A N 3.868 126.716 122.820 0.048 0.000 2.259 101 A HA 0.223 4.544 4.320 0.002 0.000 0.278 101 A C 0.800 178.422 177.584 0.063 0.000 1.107 101 A CA 0.236 52.304 52.037 0.052 0.000 0.828 101 A CB 0.341 19.363 19.000 0.036 0.000 1.111 101 A HN 0.970 nan 8.150 nan 0.000 0.498 102 E N -2.131 118.107 120.200 0.063 0.000 4.538 102 E HA -0.260 4.091 4.350 0.002 0.000 0.191 102 E C 0.487 177.145 176.600 0.097 0.000 1.340 102 E CA 1.919 58.360 56.400 0.067 0.000 2.244 102 E CB -0.967 28.764 29.700 0.052 0.000 1.902 102 E HN 0.398 nan 8.360 nan 0.000 0.316 103 L N 1.518 122.798 121.223 0.095 0.000 2.855 103 L HA 0.150 4.491 4.340 0.002 0.000 0.245 103 L C 1.121 178.075 176.870 0.140 0.000 1.276 103 L CA 1.196 56.102 54.840 0.109 0.000 1.118 103 L CB -0.780 41.328 42.059 0.082 0.000 1.444 103 L HN 0.190 nan 8.230 nan 0.000 0.440 104 K N -0.514 119.995 120.400 0.181 0.000 4.493 104 K HA 0.097 4.418 4.320 0.002 0.000 0.206 104 K C -0.097 176.688 176.600 0.309 0.000 1.105 104 K CA -0.456 55.987 56.287 0.260 0.000 1.928 104 K CB 0.368 33.019 32.500 0.252 0.000 2.779 104 K HN 0.164 nan 8.250 nan 0.000 0.614 105 W N 3.137 124.504 121.300 0.111 0.000 2.226 105 W HA 0.153 4.814 4.660 0.002 0.000 0.379 105 W C 0.275 176.826 176.519 0.055 0.000 0.923 105 W CA -0.204 57.178 57.345 0.063 0.000 1.524 105 W CB 0.469 29.974 29.460 0.074 0.000 1.552 105 W HN 0.454 nan 8.180 nan 0.000 0.337 106 K N 1.886 122.586 120.400 0.499 0.000 2.737 106 K HA -0.001 4.321 4.320 0.002 0.000 0.222 106 K C -0.019 176.819 176.600 0.396 0.000 1.609 106 K CA -0.236 56.294 56.287 0.404 0.000 0.976 106 K CB 0.086 32.700 32.500 0.190 0.000 1.947 106 K HN 0.027 nan 8.250 nan 0.000 0.433 107 E N 1.740 122.069 120.200 0.216 0.000 1.856 107 E HA 0.279 4.630 4.350 0.002 0.000 0.263 107 E C -1.631 175.004 176.600 0.059 0.000 1.137 107 E CA -0.192 56.275 56.400 0.113 0.000 1.007 107 E CB 0.757 30.502 29.700 0.076 0.000 1.117 107 E HN 0.388 nan 8.360 nan 0.000 0.438 108 A N 5.037 127.846 122.820 -0.018 0.000 2.690 108 A HA 0.238 4.560 4.320 0.002 0.000 0.342 108 A C 0.793 178.176 177.584 -0.334 0.000 1.410 108 A CA -0.507 51.384 52.037 -0.244 0.000 0.958 108 A CB -0.079 18.567 19.000 -0.590 0.000 1.153 108 A HN 0.598 nan 8.150 nan 0.000 0.497 109 L N 2.137 123.235 121.223 -0.208 0.000 2.058 109 L HA -0.351 3.990 4.340 0.002 0.000 0.226 109 L C 2.949 179.682 176.870 -0.228 0.000 1.089 109 L CA 2.830 57.568 54.840 -0.171 0.000 0.799 109 L CB -1.245 40.742 42.059 -0.121 0.000 0.900 109 L HN 0.732 nan 8.230 nan 0.000 0.442 110 A N -1.456 121.179 122.820 -0.307 0.000 2.009 110 A HA -0.341 3.980 4.320 0.002 0.000 0.222 110 A C 2.396 179.808 177.584 -0.286 0.000 1.175 110 A CA 2.305 54.156 52.037 -0.310 0.000 0.651 110 A CB -0.582 18.175 19.000 -0.405 0.000 0.815 110 A HN 0.375 nan 8.150 nan 0.000 0.459 111 K N -0.245 119.930 120.400 -0.375 0.000 2.211 111 K HA -0.009 4.312 4.320 0.002 0.000 0.203 111 K C 1.176 177.672 176.600 -0.173 0.000 1.050 111 K CA 0.727 56.849 56.287 -0.275 0.000 0.945 111 K CB -0.522 31.776 32.500 -0.336 0.000 0.732 111 K HN 0.390 nan 8.250 nan 0.000 0.451 112 G N 1.365 110.067 108.800 -0.163 0.000 2.563 112 G HA2 -0.094 3.867 3.960 0.002 0.000 0.295 112 G HA3 -0.094 3.867 3.960 0.002 0.000 0.295 112 G C -0.826 174.014 174.900 -0.100 0.000 0.874 112 G CA -0.240 44.798 45.100 -0.103 0.000 1.642 112 G HN 0.366 nan 8.290 nan 0.000 0.483 113 N N 2.048 120.700 118.700 -0.080 0.000 2.399 113 N HA 0.233 4.974 4.740 0.002 0.000 0.259 113 N C 0.973 176.449 175.510 -0.057 0.000 1.160 113 N CA -0.596 52.409 53.050 -0.075 0.000 0.946 113 N CB 0.473 38.927 38.487 -0.054 0.000 1.156 113 N HN 0.280 nan 8.380 nan 0.000 0.489 114 L N 2.593 123.775 121.223 -0.068 0.000 2.731 114 L HA 0.312 4.653 4.340 0.002 0.000 0.240 114 L C 0.204 177.046 176.870 -0.047 0.000 1.120 114 L CA 0.158 54.969 54.840 -0.049 0.000 0.913 114 L CB -0.025 42.005 42.059 -0.047 0.000 1.213 114 L HN 0.674 nan 8.230 nan 0.000 0.515 115 E N -2.285 117.876 120.200 -0.066 0.000 2.377 115 E HA 0.356 4.707 4.350 0.002 0.000 0.266 115 E C -0.902 175.658 176.600 -0.067 0.000 1.111 115 E CA -0.823 55.546 56.400 -0.051 0.000 0.889 115 E CB 0.702 30.380 29.700 -0.036 0.000 1.644 115 E HN -0.140 nan 8.360 nan 0.000 0.464 116 E N 0.041 120.215 120.200 -0.044 0.000 2.546 116 E HA 0.544 4.895 4.350 0.002 0.000 0.227 116 E C -1.425 175.151 176.600 -0.040 0.000 1.009 116 E CA -0.357 56.011 56.400 -0.053 0.000 0.813 116 E CB 1.080 30.754 29.700 -0.043 0.000 1.269 116 E HN 0.629 nan 8.360 nan 0.000 0.432 117 A N 5.156 127.917 122.820 -0.099 0.000 2.880 117 A HA 0.240 4.561 4.320 0.002 0.000 0.328 117 A C 1.121 178.710 177.584 0.008 0.000 1.440 117 A CA -0.477 51.524 52.037 -0.061 0.000 1.068 117 A CB -0.022 18.673 19.000 -0.509 0.000 1.163 117 A HN 0.516 nan 8.150 nan 0.000 0.510 118 R N 1.026 121.518 120.500 -0.012 0.000 2.121 118 R HA 0.096 4.437 4.340 0.002 0.000 0.206 118 R C 0.558 176.877 176.300 0.031 0.000 1.094 118 R CA 0.470 56.487 56.100 -0.138 0.000 1.055 118 R CB -0.233 29.732 30.300 -0.559 0.000 0.964 118 R HN 0.333 nan 8.270 nan 0.000 0.473 119 K N 0.758 121.181 120.400 0.039 0.000 2.588 119 K HA -0.148 4.173 4.320 0.002 0.000 0.196 119 K C 0.919 177.650 176.600 0.219 0.000 1.044 119 K CA 0.848 57.193 56.287 0.097 0.000 0.934 119 K CB -0.232 32.312 32.500 0.073 0.000 0.773 119 K HN 0.266 nan 8.250 nan 0.000 0.489 120 Y N -0.244 120.092 120.300 0.059 0.000 2.296 120 Y HA 0.086 4.637 4.550 0.002 0.000 0.271 120 Y C 2.296 178.261 175.900 0.109 0.000 1.102 120 Y CA 0.437 58.589 58.100 0.087 0.000 1.147 120 Y CB -1.139 37.395 38.460 0.123 0.000 1.070 120 Y HN -0.008 nan 8.280 nan 0.000 0.495 121 A N 0.233 123.266 122.820 0.356 0.000 1.957 121 A HA -0.390 3.931 4.320 0.002 0.000 0.224 121 A C 1.824 179.479 177.584 0.119 0.000 1.287 121 A CA 2.464 54.629 52.037 0.213 0.000 0.682 121 A CB -1.372 17.764 19.000 0.226 0.000 0.833 121 A HN 0.603 nan 8.150 nan 0.000 0.482 122 Q N -0.007 119.851 119.800 0.096 0.000 2.336 122 Q HA -0.006 4.335 4.340 0.002 0.000 0.231 122 Q C 1.406 177.427 176.000 0.035 0.000 0.900 122 Q CA 0.478 56.310 55.803 0.049 0.000 0.966 122 Q CB -0.078 28.668 28.738 0.014 0.000 1.219 122 Q HN 0.809 nan 8.270 nan 0.000 0.412 123 R N -1.585 118.937 120.500 0.037 0.000 2.580 123 R HA 0.334 4.675 4.340 0.002 0.000 0.169 123 R C 0.584 176.899 176.300 0.025 0.000 1.399 123 R CA 0.701 56.813 56.100 0.020 0.000 1.206 123 R CB -0.142 30.156 30.300 -0.004 0.000 1.215 123 R HN 0.082 nan 8.270 nan 0.000 0.486 124 A N 0.588 123.422 122.820 0.023 0.000 2.596 124 A HA 0.374 4.695 4.320 0.002 0.000 0.276 124 A C 0.043 177.640 177.584 0.021 0.000 0.962 124 A CA 0.269 52.318 52.037 0.020 0.000 1.010 124 A CB 0.480 19.488 19.000 0.013 0.000 1.220 124 A HN 0.648 nan 8.150 nan 0.000 0.549 125 T N -2.639 111.932 114.554 0.029 0.000 2.607 125 T HA 0.183 4.534 4.350 0.002 0.000 0.210 125 T C -0.757 173.964 174.700 0.035 0.000 1.027 125 T CA -0.141 61.976 62.100 0.030 0.000 1.277 125 T CB -0.410 68.476 68.868 0.030 0.000 1.988 125 T HN 0.506 nan 8.240 nan 0.000 0.425 126 K N 3.324 123.752 120.400 0.047 0.000 4.314 126 K HA -0.125 4.196 4.320 0.002 0.000 0.270 126 K C 0.426 177.029 176.600 0.004 0.000 0.728 126 K CA 0.564 56.881 56.287 0.050 0.000 0.585 126 K CB -2.559 30.008 32.500 0.110 0.000 2.031 126 K HN 0.992 nan 8.250 nan 0.000 0.404 127 V N -0.641 119.269 119.914 -0.007 0.000 2.416 127 V HA 0.023 4.144 4.120 0.002 0.000 0.267 127 V C 1.018 177.062 176.094 -0.083 0.000 1.007 127 V CA -0.087 62.194 62.300 -0.033 0.000 1.102 127 V CB 0.207 32.021 31.823 -0.015 0.000 1.035 127 V HN 0.504 nan 8.190 nan 0.000 0.473 128 N N 3.477 122.095 118.700 -0.138 0.000 2.320 128 N HA 0.008 4.749 4.740 0.002 0.000 0.237 128 N C 1.624 177.023 175.510 -0.185 0.000 1.129 128 N CA 0.451 53.337 53.050 -0.273 0.000 0.854 128 N CB 0.475 38.693 38.487 -0.448 0.000 1.083 128 N HN 0.966 nan 8.380 nan 0.000 0.504 129 E N 0.180 120.328 120.200 -0.087 0.000 2.204 129 E HA -0.188 4.163 4.350 0.002 0.000 0.195 129 E C 1.493 178.074 176.600 -0.032 0.000 0.990 129 E CA 0.687 57.067 56.400 -0.034 0.000 0.821 129 E CB -0.090 29.607 29.700 -0.006 0.000 0.750 129 E HN 0.222 nan 8.360 nan 0.000 0.477 130 M N 0.470 120.036 119.600 -0.056 0.000 2.149 130 M HA -0.116 4.365 4.480 0.002 0.000 0.261 130 M C 2.246 178.530 176.300 -0.026 0.000 1.064 130 M CA 0.837 56.120 55.300 -0.028 0.000 1.102 130 M CB -0.706 31.871 32.600 -0.037 0.000 1.369 130 M HN 0.208 nan 8.290 nan 0.000 0.408 131 L N 0.336 121.476 121.223 -0.139 0.000 2.012 131 L HA -0.195 4.146 4.340 0.002 0.000 0.210 131 L C 2.209 179.074 176.870 -0.008 0.000 1.073 131 L CA 1.793 56.513 54.840 -0.199 0.000 0.748 131 L CB -0.641 41.149 42.059 -0.447 0.000 0.891 131 L HN 0.245 nan 8.230 nan 0.000 0.431 132 I N -1.490 119.092 120.570 0.019 0.000 2.439 132 I HA -0.216 3.955 4.170 0.002 0.000 0.251 132 I C 2.325 178.544 176.117 0.170 0.000 1.139 132 I CA 0.621 62.007 61.300 0.143 0.000 1.438 132 I CB -0.224 37.884 38.000 0.180 0.000 1.085 132 I HN 0.258 nan 8.210 nan 0.000 0.427 133 E N 1.585 121.846 120.200 0.101 0.000 2.051 133 E HA -0.233 4.118 4.350 0.002 0.000 0.192 133 E C 1.490 178.142 176.600 0.087 0.000 0.991 133 E CA 1.647 58.087 56.400 0.066 0.000 0.799 133 E CB -0.090 29.638 29.700 0.047 0.000 0.748 133 E HN 0.427 nan 8.360 nan 0.000 0.449 134 D N -0.577 119.927 120.400 0.172 0.000 2.263 134 D HA -0.108 4.533 4.640 0.002 0.000 0.208 134 D C 1.467 177.876 176.300 0.182 0.000 0.971 134 D CA 1.163 55.326 54.000 0.271 0.000 0.867 134 D CB -0.001 40.981 40.800 0.304 0.000 0.929 134 D HN 0.285 nan 8.370 nan 0.000 0.492 135 A N 1.275 124.198 122.820 0.171 0.000 1.887 135 A HA -0.098 4.223 4.320 0.002 0.000 0.212 135 A C 2.031 179.676 177.584 0.102 0.000 1.198 135 A CA 0.840 52.969 52.037 0.153 0.000 0.628 135 A CB -0.266 18.879 19.000 0.242 0.000 0.847 135 A HN 0.187 nan 8.150 nan 0.000 0.449 136 K N 0.493 120.923 120.400 0.049 0.000 2.057 136 K HA -0.175 4.146 4.320 0.002 0.000 0.207 136 K C 1.955 178.453 176.600 -0.170 0.000 1.049 136 K CA 1.670 57.824 56.287 -0.221 0.000 0.931 136 K CB -0.450 31.732 32.500 -0.530 0.000 0.714 136 K HN 0.368 nan 8.250 nan 0.000 0.440 137 K N 0.960 121.269 120.400 -0.152 0.000 1.987 137 K HA -0.195 4.126 4.320 0.002 0.000 0.216 137 K C 2.297 178.736 176.600 -0.268 0.000 1.051 137 K CA 1.670 57.810 56.287 -0.245 0.000 0.942 137 K CB -0.277 32.008 32.500 -0.358 0.000 0.722 137 K HN 0.154 nan 8.250 nan 0.000 0.444 138 L N 1.477 122.590 121.223 -0.184 0.000 2.127 138 L HA -0.138 4.203 4.340 0.002 0.000 0.211 138 L C 1.947 178.778 176.870 -0.065 0.000 1.089 138 L CA 1.487 56.275 54.840 -0.086 0.000 0.757 138 L CB -0.280 41.833 42.059 0.090 0.000 0.899 138 L HN 0.294 nan 8.230 nan 0.000 0.434 139 L N -1.400 119.786 121.223 -0.061 0.000 2.109 139 L HA -0.152 4.189 4.340 0.002 0.000 0.207 139 L C 2.637 179.486 176.870 -0.034 0.000 1.086 139 L CA 0.716 55.533 54.840 -0.038 0.000 0.760 139 L CB -0.581 41.462 42.059 -0.027 0.000 0.910 139 L HN 0.311 nan 8.230 nan 0.000 0.437 140 Q N 0.124 119.878 119.800 -0.076 0.000 2.084 140 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 140 Q C 2.316 178.286 176.000 -0.050 0.000 0.978 140 Q CA 1.584 57.348 55.803 -0.066 0.000 0.844 140 Q CB -0.190 28.486 28.738 -0.104 0.000 0.898 140 Q HN 0.533 nan 8.270 nan 0.000 0.426 141 L N -0.514 120.663 121.223 -0.075 0.000 2.109 141 L HA -0.127 4.214 4.340 0.002 0.000 0.207 141 L C 2.444 179.308 176.870 -0.009 0.000 1.086 141 L CA 0.507 55.313 54.840 -0.056 0.000 0.760 141 L CB -0.518 41.487 42.059 -0.090 0.000 0.910 141 L HN 0.194 nan 8.230 nan 0.000 0.437 142 M N -0.196 119.408 119.600 0.007 0.000 2.195 142 M HA -0.181 4.300 4.480 0.002 0.000 0.260 142 M C 1.821 178.147 176.300 0.044 0.000 1.066 142 M CA 1.909 57.240 55.300 0.052 0.000 1.089 142 M CB -1.125 31.506 32.600 0.052 0.000 1.377 142 M HN 0.578 nan 8.290 nan 0.000 0.411 143 G N -0.869 107.953 108.800 0.036 0.000 2.352 143 G HA2 -0.169 3.792 3.960 0.002 0.000 0.204 143 G HA3 -0.169 3.792 3.960 0.002 0.000 0.204 143 G C 0.278 175.215 174.900 0.063 0.000 1.004 143 G CA -0.235 44.895 45.100 0.050 0.000 0.648 143 G HN 0.294 nan 8.290 nan 0.000 0.491 144 I N 3.078 123.688 120.570 0.066 0.000 2.906 144 I HA 0.123 4.295 4.170 0.002 0.000 0.302 144 I C -1.737 174.445 176.117 0.108 0.000 1.220 144 I CA -1.671 59.690 61.300 0.101 0.000 1.441 144 I CB -0.168 37.911 38.000 0.131 0.000 1.336 144 I HN -0.020 nan 8.210 nan 0.000 0.565 145 P HA 0.097 nan 4.420 nan 0.000 0.261 145 P C -0.168 177.231 177.300 0.165 0.000 1.203 145 P CA 0.243 63.409 63.100 0.111 0.000 0.767 145 P CB 0.029 31.781 31.700 0.086 0.000 0.785 146 I N 1.429 122.079 120.570 0.132 0.000 2.555 146 I HA 0.353 4.524 4.170 0.002 0.000 0.275 146 I C -0.232 175.981 176.117 0.159 0.000 1.082 146 I CA -1.128 60.289 61.300 0.195 0.000 1.167 146 I CB 0.435 38.428 38.000 -0.012 0.000 1.312 146 I HN -0.028 nan 8.210 nan 0.000 0.493 147 I N 3.439 124.138 120.570 0.215 0.000 2.752 147 I HA 0.125 4.296 4.170 0.002 0.000 0.287 147 I C 0.415 176.663 176.117 0.218 0.000 1.188 147 I CA 0.500 61.880 61.300 0.134 0.000 1.427 147 I CB 0.333 38.309 38.000 -0.039 0.000 1.365 147 I HN 0.725 nan 8.210 nan 0.000 0.585 148 Q N 4.507 124.386 119.800 0.132 0.000 2.248 148 Q HA 0.780 5.121 4.340 0.002 0.000 0.263 148 Q C -1.276 174.781 176.000 0.096 0.000 1.007 148 Q CA -0.574 55.321 55.803 0.154 0.000 0.877 148 Q CB 2.075 30.850 28.738 0.061 0.000 1.315 148 Q HN 0.819 nan 8.270 nan 0.000 0.454 149 A N 3.176 126.045 122.820 0.082 0.000 2.479 149 A HA 0.718 5.039 4.320 0.002 0.000 0.296 149 A C -2.364 175.221 177.584 0.002 0.000 1.121 149 A CA -1.646 50.397 52.037 0.010 0.000 0.743 149 A CB 1.183 20.168 19.000 -0.025 0.000 1.323 149 A HN 0.761 nan 8.150 nan 0.000 0.415 150 P HA 0.018 nan 4.420 nan 0.000 0.213 150 P C 1.061 178.355 177.300 -0.011 0.000 1.169 150 P CA 1.442 64.528 63.100 -0.025 0.000 0.885 150 P CB 0.358 32.028 31.700 -0.049 0.000 0.779 151 S N -1.814 113.870 115.700 -0.027 0.000 4.337 151 S HA 0.202 4.673 4.470 0.002 0.000 0.207 151 S C -0.201 174.411 174.600 0.019 0.000 1.031 151 S CA -0.496 57.717 58.200 0.021 0.000 1.792 151 S CB -0.433 62.810 63.200 0.071 0.000 0.767 151 S HN -0.154 nan 8.310 nan 0.000 0.736 152 E N 1.141 121.359 120.200 0.030 0.000 2.194 152 E HA 0.296 4.647 4.350 0.002 0.000 0.284 152 E C 1.136 177.716 176.600 -0.034 0.000 1.035 152 E CA 0.095 56.544 56.400 0.081 0.000 0.836 152 E CB 1.184 31.064 29.700 0.300 0.000 1.070 152 E HN 0.757 nan 8.360 nan 0.000 0.401 153 G N 5.357 114.163 108.800 0.009 0.000 2.803 153 G HA2 -0.366 3.595 3.960 0.002 0.000 0.227 153 G HA3 -0.366 3.595 3.960 0.002 0.000 0.227 153 G C 1.154 176.037 174.900 -0.028 0.000 1.129 153 G CA 0.988 46.077 45.100 -0.019 0.000 0.755 153 G HN 0.579 nan 8.290 nan 0.000 0.634 154 E N 0.635 120.871 120.200 0.060 0.000 2.051 154 E HA -0.084 4.268 4.350 0.002 0.000 0.192 154 E C 3.025 179.645 176.600 0.033 0.000 0.991 154 E CA 1.076 57.562 56.400 0.144 0.000 0.799 154 E CB -0.593 29.323 29.700 0.361 0.000 0.748 154 E HN 0.456 nan 8.360 nan 0.000 0.449 155 A N 1.313 123.856 122.820 -0.462 0.000 1.972 155 A HA -0.212 4.109 4.320 0.002 0.000 0.219 155 A C 2.141 179.515 177.584 -0.350 0.000 1.169 155 A CA 1.353 52.836 52.037 -0.923 0.000 0.635 155 A CB -0.333 17.576 19.000 -1.818 0.000 0.810 155 A HN 0.131 nan 8.150 nan 0.000 0.446 156 Q N -0.864 118.792 119.800 -0.240 0.000 2.163 156 Q HA 0.004 4.345 4.340 0.002 0.000 0.198 156 Q C 2.332 178.289 176.000 -0.072 0.000 0.954 156 Q CA 1.148 56.867 55.803 -0.140 0.000 0.851 156 Q CB -0.270 28.371 28.738 -0.162 0.000 0.928 156 Q HN 0.593 nan 8.270 nan 0.000 0.459 157 A N 0.800 123.575 122.820 -0.075 0.000 1.986 157 A HA -0.169 4.152 4.320 0.002 0.000 0.220 157 A C 2.174 179.758 177.584 -0.000 0.000 1.171 157 A CA 1.884 53.893 52.037 -0.047 0.000 0.640 157 A CB -0.546 18.433 19.000 -0.035 0.000 0.811 157 A HN 0.449 nan 8.150 nan 0.000 0.451 158 A N -1.625 121.218 122.820 0.039 0.000 1.843 158 A HA 0.013 4.334 4.320 0.002 0.000 0.213 158 A C 2.096 179.729 177.584 0.082 0.000 1.202 158 A CA 1.370 53.457 52.037 0.084 0.000 0.607 158 A CB -0.970 18.137 19.000 0.179 0.000 0.847 158 A HN 0.643 nan 8.150 nan 0.000 0.445 159 Y N 0.471 120.745 120.300 -0.043 0.000 2.102 159 Y HA -0.331 4.220 4.550 0.002 0.000 0.280 159 Y C 2.409 178.308 175.900 -0.000 0.000 1.178 159 Y CA 2.497 60.582 58.100 -0.024 0.000 1.146 159 Y CB -0.346 38.088 38.460 -0.043 0.000 0.968 159 Y HN 0.296 nan 8.280 nan 0.000 0.504 160 M N -0.708 118.982 119.600 0.149 0.000 2.202 160 M HA -0.257 4.224 4.480 0.002 0.000 0.262 160 M C 2.354 178.655 176.300 0.002 0.000 1.063 160 M CA 1.684 57.035 55.300 0.085 0.000 1.097 160 M CB -0.408 32.191 32.600 -0.002 0.000 1.382 160 M HN 0.468 nan 8.290 nan 0.000 0.413 161 A N -0.635 122.172 122.820 -0.021 0.000 1.970 161 A HA -0.033 4.288 4.320 0.002 0.000 0.216 161 A C 1.959 179.496 177.584 -0.078 0.000 1.170 161 A CA 1.224 53.238 52.037 -0.039 0.000 0.645 161 A CB -0.434 18.543 19.000 -0.038 0.000 0.816 161 A HN 0.428 nan 8.150 nan 0.000 0.447 162 S N -0.623 115.000 115.700 -0.129 0.000 2.851 162 S HA 0.186 4.658 4.470 0.002 0.000 0.227 162 S C 0.510 174.944 174.600 -0.276 0.000 0.958 162 S CA 0.563 58.656 58.200 -0.180 0.000 0.990 162 S CB -0.268 62.822 63.200 -0.185 0.000 0.790 162 S HN 0.532 nan 8.310 nan 0.000 0.509 163 K N 0.007 120.272 120.400 -0.225 0.000 3.529 163 K HA 0.251 4.572 4.320 0.002 0.000 0.163 163 K C 0.761 177.316 176.600 -0.075 0.000 1.066 163 K CA 0.274 56.443 56.287 -0.198 0.000 0.748 163 K CB -0.388 31.891 32.500 -0.369 0.000 0.839 163 K HN 0.199 nan 8.250 nan 0.000 0.503 164 G N 1.044 109.819 108.800 -0.042 0.000 2.271 164 G HA2 -0.361 3.600 3.960 0.002 0.000 0.277 164 G HA3 -0.361 3.600 3.960 0.002 0.000 0.277 164 G C 0.596 175.515 174.900 0.032 0.000 1.004 164 G CA 1.304 46.406 45.100 0.003 0.000 0.679 164 G HN 0.642 nan 8.290 nan 0.000 0.540 165 D N -0.597 119.833 120.400 0.049 0.000 2.264 165 D HA 0.095 4.736 4.640 0.002 0.000 0.208 165 D C 1.503 177.848 176.300 0.075 0.000 0.966 165 D CA 1.693 55.746 54.000 0.089 0.000 0.864 165 D CB 0.174 41.083 40.800 0.182 0.000 0.933 165 D HN 0.744 nan 8.370 nan 0.000 0.499 166 V N -3.161 116.792 119.914 0.065 0.000 3.226 166 V HA 0.253 4.374 4.120 0.002 0.000 0.304 166 V C -0.067 176.098 176.094 0.119 0.000 1.336 166 V CA -1.093 61.253 62.300 0.077 0.000 1.066 166 V CB 1.703 33.555 31.823 0.047 0.000 1.087 166 V HN -0.069 nan 8.190 nan 0.000 0.451 167 Y N 0.684 120.980 120.300 -0.006 0.000 2.466 167 Y HA 0.757 5.308 4.550 0.002 0.000 0.272 167 Y C 0.575 176.471 175.900 -0.007 0.000 1.169 167 Y CA 0.585 58.681 58.100 -0.006 0.000 1.285 167 Y CB 0.199 38.658 38.460 -0.002 0.000 1.078 167 Y HN 1.200 nan 8.280 nan 0.000 0.523 168 A N -0.487 122.324 122.820 -0.016 0.000 2.515 168 A HA 0.546 4.867 4.320 0.002 0.000 0.292 168 A C -0.993 176.562 177.584 -0.048 0.000 1.065 168 A CA -0.315 51.671 52.037 -0.085 0.000 0.641 168 A CB 0.097 19.055 19.000 -0.069 0.000 1.306 168 A HN 0.171 nan 8.150 nan 0.000 0.441 169 S N -0.227 115.441 115.700 -0.054 0.000 2.638 169 S HA 0.896 5.367 4.470 0.002 0.000 0.298 169 S C -0.164 174.396 174.600 -0.067 0.000 1.111 169 S CA -0.050 58.120 58.200 -0.049 0.000 1.027 169 S CB 1.804 64.992 63.200 -0.020 0.000 1.064 169 S HN 2.319 nan 8.310 nan 0.000 0.525 170 A N 1.095 123.860 122.820 -0.092 0.000 2.359 170 A HA 0.873 5.194 4.320 0.002 0.000 0.303 170 A C -0.184 177.329 177.584 -0.119 0.000 1.066 170 A CA -0.370 51.603 52.037 -0.105 0.000 0.730 170 A CB 0.984 19.909 19.000 -0.124 0.000 1.211 170 A HN 2.020 nan 8.150 nan 0.000 0.439 171 S N 1.423 117.047 115.700 -0.127 0.000 2.627 171 S HA 0.378 4.849 4.470 0.002 0.000 0.268 171 S C -0.431 174.053 174.600 -0.194 0.000 1.130 171 S CA -0.328 57.789 58.200 -0.138 0.000 0.819 171 S CB 1.206 64.346 63.200 -0.101 0.000 1.100 171 S HN 0.554 nan 8.310 nan 0.000 0.465 172 Q N 0.478 120.154 119.800 -0.207 0.000 2.247 172 Q HA 0.414 4.755 4.340 0.002 0.000 0.205 172 Q C -1.019 174.773 176.000 -0.347 0.000 0.896 172 Q CA 0.412 56.050 55.803 -0.274 0.000 0.950 172 Q CB 0.136 28.734 28.738 -0.234 0.000 1.054 172 Q HN 0.613 nan 8.270 nan 0.000 0.482 173 D N -1.318 118.893 120.400 -0.314 0.000 2.575 173 D HA 0.150 4.791 4.640 0.002 0.000 0.236 173 D C -0.657 175.477 176.300 -0.277 0.000 1.075 173 D CA -0.560 53.284 54.000 -0.261 0.000 0.860 173 D CB 1.014 41.770 40.800 -0.073 0.000 1.475 173 D HN 0.069 nan 8.370 nan 0.000 0.474 174 Y N 0.347 120.644 120.300 -0.004 0.000 2.596 174 Y HA 0.114 4.666 4.550 0.002 0.000 0.316 174 Y C 1.159 177.044 175.900 -0.026 0.000 1.156 174 Y CA -0.254 57.836 58.100 -0.016 0.000 1.300 174 Y CB 0.233 38.677 38.460 -0.027 0.000 1.130 174 Y HN 0.182 nan 8.280 nan 0.000 0.518 175 D N -0.803 119.651 120.400 0.090 0.000 2.289 175 D HA -0.116 4.525 4.640 0.002 0.000 0.207 175 D C 2.045 178.332 176.300 -0.021 0.000 0.966 175 D CA 1.221 55.246 54.000 0.042 0.000 0.868 175 D CB 0.035 40.904 40.800 0.116 0.000 0.943 175 D HN 0.292 nan 8.370 nan 0.000 0.514 176 S N 0.226 115.991 115.700 0.110 0.000 2.402 176 S HA -0.098 4.373 4.470 0.002 0.000 0.229 176 S C 1.868 176.535 174.600 0.112 0.000 1.021 176 S CA 0.378 58.695 58.200 0.195 0.000 0.974 176 S CB -0.219 63.069 63.200 0.148 0.000 0.800 176 S HN 0.071 nan 8.310 nan 0.000 0.484 177 L N 0.949 122.211 121.223 0.065 0.000 2.079 177 L HA 0.034 4.375 4.340 0.002 0.000 0.210 177 L C 2.150 179.023 176.870 0.004 0.000 1.081 177 L CA 1.155 56.019 54.840 0.041 0.000 0.752 177 L CB -1.424 40.661 42.059 0.044 0.000 0.896 177 L HN 0.271 nan 8.230 nan 0.000 0.433 178 L N -1.872 119.315 121.223 -0.061 0.000 2.141 178 L HA -0.120 4.221 4.340 0.002 0.000 0.209 178 L C 1.813 178.658 176.870 -0.043 0.000 1.094 178 L CA 1.405 56.173 54.840 -0.119 0.000 0.763 178 L CB -0.882 41.030 42.059 -0.245 0.000 0.908 178 L HN 0.133 nan 8.230 nan 0.000 0.437 179 F N -0.372 119.664 119.950 0.142 0.000 2.676 179 F HA 0.331 4.860 4.527 0.002 0.000 0.300 179 F C 1.628 177.454 175.800 0.044 0.000 1.160 179 F CA 0.223 58.264 58.000 0.068 0.000 1.401 179 F CB -0.501 38.506 39.000 0.011 0.000 1.037 179 F HN 0.197 nan 8.300 nan 0.000 0.522 180 G N 0.649 109.548 108.800 0.165 0.000 2.143 180 G HA2 -0.222 3.739 3.960 0.002 0.000 0.248 180 G HA3 -0.222 3.739 3.960 0.002 0.000 0.248 180 G C 0.294 175.236 174.900 0.070 0.000 0.991 180 G CA -0.131 45.028 45.100 0.098 0.000 0.689 180 G HN 0.662 nan 8.290 nan 0.000 0.522 181 A N 0.312 123.178 122.820 0.078 0.000 2.491 181 A HA 0.627 4.948 4.320 0.002 0.000 0.261 181 A C -0.029 177.549 177.584 -0.009 0.000 1.101 181 A CA -0.070 51.986 52.037 0.032 0.000 0.772 181 A CB 0.443 19.464 19.000 0.036 0.000 1.043 181 A HN 0.162 nan 8.150 nan 0.000 0.501 182 P HA -0.126 nan 4.420 nan 0.000 0.216 182 P C 0.406 177.646 177.300 -0.100 0.000 1.157 182 P CA 1.339 64.398 63.100 -0.068 0.000 0.880 182 P CB 0.194 31.842 31.700 -0.087 0.000 0.791 183 R N -1.520 118.895 120.500 -0.141 0.000 2.807 183 R HA 0.690 5.031 4.340 0.002 0.000 0.276 183 R C -1.033 175.205 176.300 -0.104 0.000 0.979 183 R CA -0.757 55.237 56.100 -0.177 0.000 0.928 183 R CB 1.183 31.261 30.300 -0.371 0.000 1.191 183 R HN -0.057 nan 8.270 nan 0.000 0.471 184 L N 3.314 124.492 121.223 -0.075 0.000 2.528 184 L HA 0.550 4.891 4.340 0.002 0.000 0.267 184 L C -1.446 175.396 176.870 -0.047 0.000 0.961 184 L CA -0.489 54.323 54.840 -0.047 0.000 0.866 184 L CB 1.284 43.336 42.059 -0.012 0.000 1.248 184 L HN 0.607 nan 8.230 nan 0.000 0.404 185 I N 4.558 125.099 120.570 -0.048 0.000 2.377 185 I HA 0.463 4.634 4.170 0.002 0.000 0.293 185 I C -0.161 175.927 176.117 -0.049 0.000 0.987 185 I CA -0.569 60.716 61.300 -0.024 0.000 1.185 185 I CB 1.838 39.842 38.000 0.007 0.000 1.341 185 I HN 0.569 nan 8.210 nan 0.000 0.455 186 R N 4.385 124.858 120.500 -0.045 0.000 2.787 186 R HA 0.500 4.841 4.340 0.002 0.000 0.271 186 R C -0.007 176.262 176.300 -0.052 0.000 0.993 186 R CA -0.768 55.281 56.100 -0.085 0.000 0.993 186 R CB 1.048 31.282 30.300 -0.110 0.000 1.155 186 R HN 0.623 nan 8.270 nan 0.000 0.486 187 N N -0.177 118.475 118.700 -0.080 0.000 3.002 187 N HA -0.162 4.580 4.740 0.002 0.000 0.229 187 N C 0.631 176.124 175.510 -0.029 0.000 0.927 187 N CA 0.700 53.715 53.050 -0.059 0.000 0.980 187 N CB -1.196 37.280 38.487 -0.018 0.000 1.077 187 N HN 0.551 nan 8.380 nan 0.000 0.572 188 L N 0.457 121.665 121.223 -0.026 0.000 2.042 188 L HA -0.141 4.200 4.340 0.002 0.000 0.210 188 L C 2.357 179.256 176.870 0.048 0.000 1.076 188 L CA 2.283 57.127 54.840 0.008 0.000 0.749 188 L CB -0.743 41.313 42.059 -0.003 0.000 0.893 188 L HN 0.481 nan 8.230 nan 0.000 0.432 189 T N -2.772 111.801 114.554 0.032 0.000 3.113 189 T HA 0.059 4.410 4.350 0.002 0.000 0.256 189 T C 1.222 176.012 174.700 0.150 0.000 1.131 189 T CA 0.310 62.491 62.100 0.135 0.000 1.074 189 T CB -0.146 68.648 68.868 -0.123 0.000 0.944 189 T HN 0.540 nan 8.240 nan 0.000 0.516 190 I N -1.819 118.777 120.570 0.044 0.000 3.994 190 I HA 0.385 4.556 4.170 0.002 0.000 0.323 190 I C -0.573 175.563 176.117 0.032 0.000 1.501 190 I CA -0.834 60.492 61.300 0.044 0.000 1.112 190 I CB 0.126 38.112 38.000 -0.022 0.000 1.254 190 I HN -0.210 nan 8.210 nan 0.000 0.495 191 T N 2.301 116.877 114.554 0.037 0.000 2.933 191 T HA 0.486 4.837 4.350 0.002 0.000 0.306 191 T C 0.555 175.279 174.700 0.040 0.000 1.045 191 T CA 0.736 62.857 62.100 0.034 0.000 1.143 191 T CB 1.088 69.978 68.868 0.036 0.000 1.003 191 T HN 0.717 nan 8.240 nan 0.000 0.540 192 G N 1.405 110.226 108.800 0.034 0.000 2.588 192 G HA2 0.430 4.391 3.960 0.002 0.000 0.281 192 G HA3 0.430 4.391 3.960 0.002 0.000 0.281 192 G C -1.234 173.682 174.900 0.027 0.000 1.223 192 G CA -0.939 44.180 45.100 0.032 0.000 0.871 192 G HN 0.523 nan 8.290 nan 0.000 0.492 193 K N 1.357 121.771 120.400 0.023 0.000 2.111 193 K HA 0.210 4.531 4.320 0.002 0.000 0.249 193 K C 0.524 177.138 176.600 0.025 0.000 1.157 193 K CA -0.466 55.833 56.287 0.021 0.000 1.048 193 K CB 0.060 32.569 32.500 0.015 0.000 1.498 193 K HN 0.362 nan 8.250 nan 0.000 0.344 194 R N 1.858 122.376 120.500 0.029 0.000 4.885 194 R HA -0.095 4.246 4.340 0.002 0.000 0.170 194 R C -0.107 176.210 176.300 0.030 0.000 2.294 194 R CA 0.527 56.647 56.100 0.035 0.000 1.799 194 R CB -0.613 29.710 30.300 0.038 0.000 1.269 194 R HN 0.407 nan 8.270 nan 0.000 0.786 195 K N -0.308 120.107 120.400 0.026 0.000 2.506 195 K HA 0.339 4.660 4.320 0.002 0.000 0.237 195 K C 1.343 177.954 176.600 0.019 0.000 1.276 195 K CA 0.083 56.382 56.287 0.020 0.000 0.753 195 K CB 0.194 32.703 32.500 0.016 0.000 1.627 195 K HN 0.140 nan 8.250 nan 0.000 0.397 196 M N 0.698 120.308 119.600 0.016 0.000 2.615 196 M HA 0.142 4.623 4.480 0.002 0.000 0.262 196 M C -1.374 174.935 176.300 0.015 0.000 1.198 196 M CA 0.109 55.417 55.300 0.014 0.000 1.165 196 M CB 0.219 32.825 32.600 0.010 0.000 1.310 196 M HN 0.251 nan 8.290 nan 0.000 0.494 197 P HA 0.816 nan 4.420 nan 0.000 0.351 197 P C -0.752 176.565 177.300 0.029 0.000 1.024 197 P CA -0.238 62.874 63.100 0.021 0.000 0.750 197 P CB 1.622 33.332 31.700 0.016 0.000 1.372 198 G N -1.220 107.598 108.800 0.031 0.000 2.510 198 G HA2 0.393 4.355 3.960 0.002 0.000 0.277 198 G HA3 0.393 4.355 3.960 0.002 0.000 0.277 198 G C -0.288 174.634 174.900 0.037 0.000 1.223 198 G CA -0.292 44.833 45.100 0.041 0.000 0.887 198 G HN 0.404 nan 8.290 nan 0.000 0.485 199 K N -0.399 120.029 120.400 0.046 0.000 2.312 199 K HA 0.266 4.587 4.320 0.002 0.000 0.230 199 K C -0.373 176.260 176.600 0.055 0.000 1.048 199 K CA 0.324 56.636 56.287 0.040 0.000 0.938 199 K CB 0.142 32.663 32.500 0.036 0.000 1.139 199 K HN 0.439 nan 8.250 nan 0.000 0.461 200 D N 1.809 122.261 120.400 0.088 0.000 2.481 200 D HA 0.210 4.851 4.640 0.002 0.000 0.246 200 D C -0.871 175.536 176.300 0.179 0.000 1.109 200 D CA -0.346 53.726 54.000 0.120 0.000 0.845 200 D CB 1.697 42.594 40.800 0.162 0.000 1.160 200 D HN -0.155 nan 8.370 nan 0.000 0.534 201 V N 3.024 123.020 119.914 0.137 0.000 2.461 201 V HA 0.253 4.374 4.120 0.002 0.000 0.275 201 V C -0.073 176.162 176.094 0.235 0.000 1.047 201 V CA -0.528 61.869 62.300 0.162 0.000 0.955 201 V CB 0.256 32.134 31.823 0.092 0.000 0.988 201 V HN 0.414 nan 8.190 nan 0.000 0.471 202 Y N 4.020 124.327 120.300 0.011 0.000 2.691 202 Y HA 0.255 4.806 4.550 0.002 0.000 0.338 202 Y C 1.653 177.561 175.900 0.013 0.000 1.148 202 Y CA -0.449 57.659 58.100 0.014 0.000 1.430 202 Y CB 1.396 39.865 38.460 0.014 0.000 1.303 202 Y HN 0.750 nan 8.280 nan 0.000 0.499 203 V N 0.865 120.840 119.914 0.102 0.000 2.311 203 V HA -0.334 3.787 4.120 0.002 0.000 0.259 203 V C 0.828 176.962 176.094 0.067 0.000 1.086 203 V CA 2.199 64.538 62.300 0.064 0.000 1.078 203 V CB -0.552 31.287 31.823 0.027 0.000 0.668 203 V HN 0.778 nan 8.190 nan 0.000 0.452 204 E N 1.619 121.864 120.200 0.075 0.000 1.924 204 E HA 0.432 4.784 4.350 0.002 0.000 0.261 204 E C -0.161 176.490 176.600 0.085 0.000 1.088 204 E CA -0.432 56.008 56.400 0.066 0.000 0.909 204 E CB -0.069 29.665 29.700 0.057 0.000 1.112 204 E HN 0.732 nan 8.360 nan 0.000 0.425 205 I N 3.258 123.873 120.570 0.075 0.000 2.257 205 I HA 0.228 4.400 4.170 0.002 0.000 0.290 205 I C -0.234 175.910 176.117 0.045 0.000 1.137 205 I CA -0.435 60.903 61.300 0.062 0.000 1.255 205 I CB -0.276 37.755 38.000 0.051 0.000 1.485 205 I HN 0.372 nan 8.210 nan 0.000 0.534 206 K N 7.632 128.060 120.400 0.047 0.000 2.565 206 K HA 0.448 4.770 4.320 0.002 0.000 0.251 206 K C -2.839 173.787 176.600 0.043 0.000 0.956 206 K CA -1.430 54.882 56.287 0.042 0.000 0.809 206 K CB 2.488 35.013 32.500 0.042 0.000 1.267 206 K HN -0.030 nan 8.250 nan 0.000 0.438 207 P HA -0.037 nan 4.420 nan 0.000 0.267 207 P C -1.097 176.231 177.300 0.046 0.000 1.200 207 P CA 0.299 63.420 63.100 0.036 0.000 0.772 207 P CB 0.641 32.362 31.700 0.035 0.000 0.855 208 E N 1.730 121.958 120.200 0.046 0.000 2.183 208 E HA 0.396 4.747 4.350 0.002 0.000 0.271 208 E C -0.690 175.939 176.600 0.048 0.000 0.919 208 E CA -1.023 55.411 56.400 0.057 0.000 0.781 208 E CB 1.908 31.654 29.700 0.077 0.000 1.140 208 E HN 0.395 nan 8.360 nan 0.000 0.402 209 L N 4.318 125.572 121.223 0.051 0.000 2.277 209 L HA 0.325 4.666 4.340 0.002 0.000 0.284 209 L C -0.962 175.928 176.870 0.033 0.000 1.028 209 L CA -0.599 54.264 54.840 0.038 0.000 0.835 209 L CB 1.004 43.091 42.059 0.048 0.000 1.215 209 L HN 0.328 nan 8.230 nan 0.000 0.425 210 V N 5.744 125.679 119.914 0.035 0.000 2.546 210 V HA 0.282 4.403 4.120 0.002 0.000 0.284 210 V C 0.211 176.308 176.094 0.004 0.000 1.050 210 V CA -0.446 61.885 62.300 0.052 0.000 0.981 210 V CB 1.749 33.644 31.823 0.121 0.000 0.990 210 V HN 0.496 nan 8.190 nan 0.000 0.474 211 V N 5.958 125.869 119.914 -0.005 0.000 2.407 211 V HA 0.220 4.341 4.120 0.002 0.000 0.291 211 V C 0.708 176.789 176.094 -0.022 0.000 1.018 211 V CA -0.371 61.909 62.300 -0.033 0.000 0.842 211 V CB 1.499 33.303 31.823 -0.032 0.000 0.996 211 V HN 0.769 nan 8.190 nan 0.000 0.426 212 L N 3.656 124.864 121.223 -0.025 0.000 2.261 212 L HA -0.099 4.242 4.340 0.002 0.000 0.216 212 L C 1.759 178.617 176.870 -0.019 0.000 1.114 212 L CA 1.920 56.750 54.840 -0.017 0.000 0.777 212 L CB -0.534 41.517 42.059 -0.013 0.000 0.910 212 L HN 0.723 nan 8.230 nan 0.000 0.440 213 D N -0.012 120.376 120.400 -0.021 0.000 2.088 213 D HA -0.215 4.426 4.640 0.002 0.000 0.191 213 D C 2.007 178.297 176.300 -0.016 0.000 0.992 213 D CA 1.990 55.980 54.000 -0.017 0.000 0.831 213 D CB -0.201 40.590 40.800 -0.014 0.000 0.973 213 D HN 0.545 nan 8.370 nan 0.000 0.447 214 E N 0.351 120.542 120.200 -0.015 0.000 2.150 214 E HA -0.070 4.282 4.350 0.002 0.000 0.193 214 E C 2.211 178.797 176.600 -0.022 0.000 0.985 214 E CA 0.455 56.846 56.400 -0.015 0.000 0.814 214 E CB 0.035 29.729 29.700 -0.010 0.000 0.752 214 E HN 0.090 nan 8.360 nan 0.000 0.466 215 V N 1.523 121.422 119.914 -0.024 0.000 2.548 215 V HA -0.185 3.936 4.120 0.002 0.000 0.249 215 V C 2.137 178.207 176.094 -0.040 0.000 1.055 215 V CA 1.229 63.506 62.300 -0.037 0.000 1.065 215 V CB -0.333 31.466 31.823 -0.040 0.000 0.681 215 V HN 0.310 nan 8.190 nan 0.000 0.462 216 L N -0.656 120.549 121.223 -0.031 0.000 2.209 216 L HA -0.039 4.302 4.340 0.002 0.000 0.207 216 L C 2.404 179.257 176.870 -0.027 0.000 1.094 216 L CA 1.254 56.075 54.840 -0.031 0.000 0.790 216 L CB -0.423 41.622 42.059 -0.024 0.000 0.932 216 L HN 0.323 nan 8.230 nan 0.000 0.447 217 K N -0.073 120.313 120.400 -0.022 0.000 2.137 217 K HA -0.059 4.262 4.320 0.002 0.000 0.202 217 K C 1.581 178.167 176.600 -0.022 0.000 1.052 217 K CA 0.634 56.909 56.287 -0.019 0.000 0.961 217 K CB 0.128 32.620 32.500 -0.014 0.000 0.741 217 K HN 0.140 nan 8.250 nan 0.000 0.452 218 E N 0.564 120.748 120.200 -0.026 0.000 2.511 218 E HA -0.070 4.281 4.350 0.002 0.000 0.196 218 E C 0.994 177.572 176.600 -0.037 0.000 1.066 218 E CA 0.567 56.950 56.400 -0.029 0.000 0.871 218 E CB 0.217 29.899 29.700 -0.029 0.000 0.863 218 E HN 0.226 nan 8.360 nan 0.000 0.520 219 L N -0.285 120.912 121.223 -0.042 0.000 3.520 219 L HA 0.220 4.561 4.340 0.002 0.000 0.323 219 L C -0.794 176.045 176.870 -0.051 0.000 1.246 219 L CA -0.265 54.543 54.840 -0.053 0.000 1.085 219 L CB 0.317 42.337 42.059 -0.066 0.000 1.477 219 L HN -0.267 nan 8.230 nan 0.000 0.624 220 K N 1.563 121.940 120.400 -0.038 0.000 4.526 220 K HA -0.180 4.141 4.320 0.002 0.000 0.273 220 K C -0.449 176.130 176.600 -0.034 0.000 0.738 220 K CA 0.723 56.992 56.287 -0.030 0.000 0.703 220 K CB -1.072 31.415 32.500 -0.021 0.000 1.970 220 K HN 0.182 nan 8.250 nan 0.000 0.403 221 I N 0.648 121.195 120.570 -0.037 0.000 2.865 221 I HA 0.222 4.393 4.170 0.002 0.000 0.302 221 I C 0.354 176.453 176.117 -0.029 0.000 1.140 221 I CA -0.749 60.527 61.300 -0.040 0.000 1.021 221 I CB 2.298 40.262 38.000 -0.060 0.000 1.233 221 I HN 0.391 nan 8.210 nan 0.000 0.427 222 T N 2.397 116.938 114.554 -0.021 0.000 2.845 222 T HA 0.329 4.680 4.350 0.002 0.000 0.288 222 T C 1.276 175.966 174.700 -0.017 0.000 0.980 222 T CA -0.542 61.550 62.100 -0.013 0.000 1.071 222 T CB 1.667 70.534 68.868 -0.002 0.000 0.941 222 T HN 0.613 nan 8.240 nan 0.000 0.487 223 R N 1.971 122.463 120.500 -0.015 0.000 2.270 223 R HA -0.290 4.051 4.340 0.002 0.000 0.260 223 R C 1.808 178.096 176.300 -0.020 0.000 1.127 223 R CA 2.854 58.944 56.100 -0.016 0.000 0.969 223 R CB -0.699 29.601 30.300 0.000 0.000 0.918 223 R HN 1.002 nan 8.270 nan 0.000 0.455 224 E N -0.534 119.662 120.200 -0.006 0.000 2.427 224 E HA -0.041 4.310 4.350 0.002 0.000 0.196 224 E C 1.612 178.196 176.600 -0.027 0.000 1.028 224 E CA 0.635 57.031 56.400 -0.006 0.000 0.864 224 E CB 0.067 29.780 29.700 0.021 0.000 0.813 224 E HN 0.138 nan 8.360 nan 0.000 0.514 225 K N 0.421 120.802 120.400 -0.031 0.000 2.167 225 K HA -0.004 4.317 4.320 0.002 0.000 0.203 225 K C 1.942 178.494 176.600 -0.079 0.000 1.052 225 K CA 0.496 56.754 56.287 -0.048 0.000 0.956 225 K CB -0.231 32.248 32.500 -0.036 0.000 0.735 225 K HN 0.228 nan 8.250 nan 0.000 0.451 226 L N 1.675 122.848 121.223 -0.082 0.000 2.127 226 L HA -0.131 4.211 4.340 0.002 0.000 0.211 226 L C 2.016 178.794 176.870 -0.154 0.000 1.089 226 L CA 1.326 56.101 54.840 -0.108 0.000 0.757 226 L CB -0.237 41.767 42.059 -0.091 0.000 0.899 226 L HN 0.078 nan 8.230 nan 0.000 0.434 227 I N -0.981 119.494 120.570 -0.157 0.000 2.252 227 I HA -0.275 3.896 4.170 0.002 0.000 0.245 227 I C 2.332 178.308 176.117 -0.234 0.000 1.102 227 I CA 1.301 62.454 61.300 -0.245 0.000 1.385 227 I CB -0.373 37.519 38.000 -0.180 0.000 1.064 227 I HN 0.321 nan 8.210 nan 0.000 0.414 228 E N 0.948 121.056 120.200 -0.154 0.000 2.077 228 E HA -0.242 4.109 4.350 0.002 0.000 0.193 228 E C 2.248 178.759 176.600 -0.149 0.000 0.989 228 E CA 1.121 57.438 56.400 -0.138 0.000 0.800 228 E CB -0.100 29.549 29.700 -0.085 0.000 0.746 228 E HN 0.443 nan 8.360 nan 0.000 0.452 229 L N 0.749 121.886 121.223 -0.144 0.000 1.955 229 L HA -0.229 4.112 4.340 0.002 0.000 0.213 229 L C 2.436 179.200 176.870 -0.177 0.000 1.072 229 L CA 1.783 56.535 54.840 -0.147 0.000 0.755 229 L CB -0.416 41.560 42.059 -0.138 0.000 0.888 229 L HN 0.137 nan 8.230 nan 0.000 0.432 230 A N 0.137 122.832 122.820 -0.208 0.000 1.986 230 A HA -0.236 4.085 4.320 0.002 0.000 0.220 230 A C 2.042 179.474 177.584 -0.252 0.000 1.171 230 A CA 1.961 53.855 52.037 -0.238 0.000 0.640 230 A CB -0.773 18.041 19.000 -0.310 0.000 0.811 230 A HN 0.557 nan 8.150 nan 0.000 0.451 231 I N -0.334 120.078 120.570 -0.263 0.000 2.315 231 I HA -0.180 3.991 4.170 0.002 0.000 0.248 231 I C 2.425 178.434 176.117 -0.180 0.000 1.117 231 I CA 0.951 62.120 61.300 -0.217 0.000 1.404 231 I CB -1.477 36.402 38.000 -0.202 0.000 1.071 231 I HN 0.304 nan 8.210 nan 0.000 0.419 232 L N -0.269 120.836 121.223 -0.196 0.000 2.005 232 L HA -0.151 4.190 4.340 0.002 0.000 0.207 232 L C 2.684 179.422 176.870 -0.220 0.000 1.072 232 L CA 0.826 55.518 54.840 -0.248 0.000 0.744 232 L CB -0.786 41.119 42.059 -0.257 0.000 0.895 232 L HN -0.005 nan 8.230 nan 0.000 0.433 233 V N -0.441 119.365 119.914 -0.179 0.000 2.287 233 V HA -0.044 4.078 4.120 0.002 0.000 0.248 233 V C 0.974 176.993 176.094 -0.126 0.000 1.053 233 V CA 1.438 63.651 62.300 -0.146 0.000 1.027 233 V CB -0.917 30.826 31.823 -0.133 0.000 0.646 233 V HN 0.653 nan 8.190 nan 0.000 0.447 234 G N -1.145 107.581 108.800 -0.123 0.000 2.634 234 G HA2 0.260 4.221 3.960 0.002 0.000 0.568 234 G HA3 0.260 4.221 3.960 0.002 0.000 0.568 234 G C -0.649 174.206 174.900 -0.075 0.000 1.495 234 G CA -0.122 44.923 45.100 -0.091 0.000 0.903 234 G HN 0.366 nan 8.290 nan 0.000 0.646 235 T N -0.712 113.818 114.554 -0.040 0.000 2.919 235 T HA 0.585 4.936 4.350 0.002 0.000 0.282 235 T C 1.188 175.866 174.700 -0.036 0.000 1.020 235 T CA 0.558 62.662 62.100 0.006 0.000 0.994 235 T CB 1.143 70.103 68.868 0.154 0.000 1.180 235 T HN 0.486 nan 8.240 nan 0.000 0.566 236 D N -0.099 120.213 120.400 -0.147 0.000 2.378 236 D HA 0.026 4.667 4.640 0.002 0.000 0.227 236 D C 0.524 176.579 176.300 -0.409 0.000 1.012 236 D CA 0.769 54.594 54.000 -0.291 0.000 0.905 236 D CB -0.251 40.311 40.800 -0.396 0.000 0.895 236 D HN 0.495 nan 8.370 nan 0.000 0.532 237 Y N 0.614 120.995 120.300 0.135 0.000 2.457 237 Y HA 0.197 4.748 4.550 0.002 0.000 0.263 237 Y C 0.339 176.273 175.900 0.055 0.000 1.164 237 Y CA -0.376 57.788 58.100 0.106 0.000 1.274 237 Y CB -0.117 38.389 38.460 0.076 0.000 1.097 237 Y HN 0.009 nan 8.280 nan 0.000 0.523 238 N N -1.276 117.482 118.700 0.097 0.000 2.839 238 N HA 0.083 4.824 4.740 0.002 0.000 0.230 238 N C -2.983 172.525 175.510 -0.003 0.000 1.388 238 N CA -1.433 51.643 53.050 0.043 0.000 0.747 238 N CB 0.713 39.217 38.487 0.028 0.000 1.411 238 N HN -0.073 nan 8.380 nan 0.000 0.556 239 P HA 0.090 nan 4.420 nan 0.000 0.274 239 P C 0.540 177.820 177.300 -0.034 0.000 1.370 239 P CA 0.644 63.726 63.100 -0.030 0.000 0.760 239 P CB -0.344 31.339 31.700 -0.029 0.000 1.308 240 G N -2.219 106.557 108.800 -0.040 0.000 2.524 240 G HA2 0.413 4.374 3.960 0.002 0.000 0.165 240 G HA3 0.413 4.374 3.960 0.002 0.000 0.165 240 G C 0.562 175.419 174.900 -0.071 0.000 1.427 240 G CA 0.504 45.575 45.100 -0.049 0.000 0.794 240 G HN 0.591 nan 8.290 nan 0.000 1.024 241 G N -0.464 108.289 108.800 -0.080 0.000 2.681 241 G HA2 0.023 3.984 3.960 0.002 0.000 0.220 241 G HA3 0.023 3.984 3.960 0.002 0.000 0.220 241 G C -0.175 174.639 174.900 -0.144 0.000 1.353 241 G CA -0.325 44.703 45.100 -0.120 0.000 0.872 241 G HN 1.096 nan 8.290 nan 0.000 0.557 242 V N 1.273 121.047 119.914 -0.233 0.000 2.455 242 V HA 0.304 4.425 4.120 0.002 0.000 0.273 242 V C 1.094 177.060 176.094 -0.213 0.000 1.045 242 V CA -0.037 62.096 62.300 -0.279 0.000 0.976 242 V CB 0.893 32.338 31.823 -0.630 0.000 0.993 242 V HN 0.733 nan 8.190 nan 0.000 0.475 243 K N 4.255 124.581 120.400 -0.124 0.000 2.427 243 K HA 0.010 4.332 4.320 0.002 0.000 0.262 243 K C 1.361 177.907 176.600 -0.089 0.000 1.094 243 K CA 0.972 57.212 56.287 -0.079 0.000 1.184 243 K CB -0.572 31.906 32.500 -0.037 0.000 0.796 243 K HN 1.236 nan 8.250 nan 0.000 0.491 244 G N 2.126 110.880 108.800 -0.077 0.000 2.205 244 G HA2 -0.249 3.712 3.960 0.002 0.000 0.261 244 G HA3 -0.249 3.712 3.960 0.002 0.000 0.261 244 G C 0.220 175.067 174.900 -0.089 0.000 0.980 244 G CA 0.086 45.146 45.100 -0.066 0.000 0.632 244 G HN 0.512 nan 8.290 nan 0.000 0.533 245 I N 1.235 121.723 120.570 -0.138 0.000 2.577 245 I HA 0.688 4.859 4.170 0.002 0.000 0.300 245 I C 1.051 177.097 176.117 -0.118 0.000 0.990 245 I CA -0.066 61.151 61.300 -0.139 0.000 1.283 245 I CB 0.738 38.607 38.000 -0.218 0.000 1.411 245 I HN 0.216 nan 8.210 nan 0.000 0.515 246 G N 3.754 112.495 108.800 -0.098 0.000 2.714 246 G HA2 0.597 4.559 3.960 0.002 0.000 0.292 246 G HA3 0.597 4.559 3.960 0.002 0.000 0.292 246 G C -2.380 172.463 174.900 -0.095 0.000 1.308 246 G CA -1.152 43.895 45.100 -0.088 0.000 0.964 246 G HN 0.317 nan 8.290 nan 0.000 0.484 247 P HA -0.167 nan 4.420 nan 0.000 0.212 247 P C 1.734 178.973 177.300 -0.103 0.000 1.174 247 P CA 1.766 64.803 63.100 -0.105 0.000 0.934 247 P CB 0.194 31.832 31.700 -0.104 0.000 0.791 248 K N -0.735 119.611 120.400 -0.090 0.000 2.148 248 K HA -0.153 4.168 4.320 0.002 0.000 0.204 248 K C 2.109 178.655 176.600 -0.089 0.000 1.050 248 K CA 1.135 57.369 56.287 -0.088 0.000 0.942 248 K CB -0.268 32.189 32.500 -0.073 0.000 0.724 248 K HN -0.010 nan 8.250 nan 0.000 0.446 249 K N 1.485 121.837 120.400 -0.079 0.000 2.097 249 K HA -0.055 4.266 4.320 0.002 0.000 0.205 249 K C 1.903 178.451 176.600 -0.086 0.000 1.050 249 K CA 1.279 57.524 56.287 -0.069 0.000 0.938 249 K CB -0.254 32.216 32.500 -0.051 0.000 0.718 249 K HN 0.107 nan 8.250 nan 0.000 0.442 250 A N 0.729 123.489 122.820 -0.101 0.000 1.902 250 A HA -0.127 4.194 4.320 0.002 0.000 0.217 250 A C 2.164 179.674 177.584 -0.122 0.000 1.181 250 A CA 1.463 53.434 52.037 -0.110 0.000 0.623 250 A CB -0.775 18.147 19.000 -0.130 0.000 0.818 250 A HN 0.356 nan 8.150 nan 0.000 0.443 251 L N -0.990 120.156 121.223 -0.129 0.000 2.197 251 L HA -0.269 4.072 4.340 0.002 0.000 0.215 251 L C 2.497 179.249 176.870 -0.197 0.000 1.095 251 L CA 1.802 56.556 54.840 -0.143 0.000 0.764 251 L CB -0.219 41.762 42.059 -0.129 0.000 0.897 251 L HN 0.545 nan 8.230 nan 0.000 0.436 252 E N -0.750 119.307 120.200 -0.238 0.000 2.099 252 E HA -0.102 4.249 4.350 0.002 0.000 0.191 252 E C 2.171 178.468 176.600 -0.506 0.000 0.962 252 E CA 0.305 56.430 56.400 -0.459 0.000 0.826 252 E CB 0.210 29.655 29.700 -0.425 0.000 0.788 252 E HN 0.269 nan 8.360 nan 0.000 0.461 253 I N 1.152 121.597 120.570 -0.209 0.000 2.248 253 I HA -0.237 3.934 4.170 0.002 0.000 0.248 253 I C 2.275 178.379 176.117 -0.022 0.000 1.107 253 I CA 1.120 62.400 61.300 -0.033 0.000 1.373 253 I CB -1.213 36.842 38.000 0.091 0.000 1.055 253 I HN 0.027 nan 8.210 nan 0.000 0.418 254 V N 0.707 120.575 119.914 -0.077 0.000 2.232 254 V HA -0.252 3.869 4.120 0.002 0.000 0.239 254 V C 2.675 178.720 176.094 -0.082 0.000 1.040 254 V CA 1.817 64.082 62.300 -0.059 0.000 0.996 254 V CB -0.677 31.097 31.823 -0.083 0.000 0.638 254 V HN 0.252 nan 8.190 nan 0.000 0.453 255 R N -0.127 120.272 120.500 -0.168 0.000 2.265 255 R HA -0.277 4.064 4.340 0.002 0.000 0.256 255 R C 2.106 178.364 176.300 -0.072 0.000 1.120 255 R CA 3.146 59.139 56.100 -0.178 0.000 0.956 255 R CB -0.738 29.371 30.300 -0.318 0.000 0.925 255 R HN 0.817 nan 8.270 nan 0.000 0.448 256 Y N -4.654 115.646 120.300 -0.001 0.000 2.569 256 Y HA 0.471 5.022 4.550 0.002 0.000 0.278 256 Y C 0.799 176.700 175.900 0.002 0.000 1.130 256 Y CA -0.586 57.514 58.100 -0.000 0.000 1.280 256 Y CB -0.416 38.044 38.460 -0.001 0.000 1.379 256 Y HN -0.244 nan 8.280 nan 0.000 0.508 257 S N 4.588 120.535 115.700 0.411 0.000 2.571 257 S HA 0.038 4.509 4.470 0.002 0.000 0.297 257 S C 0.130 174.798 174.600 0.113 0.000 1.234 257 S CA -0.511 57.812 58.200 0.206 0.000 1.120 257 S CB -0.389 62.930 63.200 0.198 0.000 0.923 257 S HN 0.308 nan 8.310 nan 0.000 0.504 258 R N 2.320 122.869 120.500 0.081 0.000 2.484 258 R HA 0.095 4.436 4.340 0.002 0.000 0.293 258 R C -0.333 176.002 176.300 0.059 0.000 1.023 258 R CA -0.278 55.858 56.100 0.061 0.000 1.037 258 R CB -0.376 29.952 30.300 0.047 0.000 0.951 258 R HN 0.591 nan 8.270 nan 0.000 0.418 259 D N 2.678 123.116 120.400 0.064 0.000 3.908 259 D HA -0.080 4.562 4.640 0.002 0.000 0.237 259 D C -1.706 174.632 176.300 0.063 0.000 1.091 259 D CA 0.537 54.584 54.000 0.080 0.000 1.147 259 D CB 0.282 41.142 40.800 0.100 0.000 0.857 259 D HN 0.595 nan 8.370 nan 0.000 0.410 260 P HA -0.036 nan 4.420 nan 0.000 0.224 260 P C 1.999 179.340 177.300 0.068 0.000 1.159 260 P CA -0.186 62.949 63.100 0.059 0.000 0.824 260 P CB 0.241 31.991 31.700 0.084 0.000 0.833 261 L N 0.665 121.901 121.223 0.021 0.000 2.089 261 L HA -0.195 4.146 4.340 0.002 0.000 0.213 261 L C 2.761 179.642 176.870 0.017 0.000 1.079 261 L CA 2.024 56.857 54.840 -0.013 0.000 0.758 261 L CB -2.087 39.701 42.059 -0.452 0.000 0.891 261 L HN -0.011 nan 8.230 nan 0.000 0.433 262 A N 0.679 123.522 122.820 0.039 0.000 1.906 262 A HA -0.373 3.949 4.320 0.002 0.000 0.222 262 A C 2.341 179.873 177.584 -0.088 0.000 1.282 262 A CA 2.812 54.894 52.037 0.075 0.000 0.675 262 A CB -0.727 18.308 19.000 0.057 0.000 0.838 262 A HN 0.399 nan 8.150 nan 0.000 0.469 263 K N -0.853 119.343 120.400 -0.340 0.000 2.280 263 K HA -0.030 4.291 4.320 0.002 0.000 0.202 263 K C 0.685 176.893 176.600 -0.653 0.000 1.047 263 K CA 1.260 57.204 56.287 -0.572 0.000 0.942 263 K CB -0.431 31.597 32.500 -0.786 0.000 0.739 263 K HN 0.539 nan 8.250 nan 0.000 0.457 264 F N -0.852 119.107 119.950 0.015 0.000 2.812 264 F HA 0.219 4.747 4.527 0.002 0.000 0.169 264 F C 1.981 177.796 175.800 0.024 0.000 1.243 264 F CA 0.030 58.034 58.000 0.007 0.000 0.926 264 F CB -0.902 38.087 39.000 -0.019 0.000 2.170 264 F HN 0.005 nan 8.300 nan 0.000 0.587 265 Q N -0.194 119.744 119.800 0.230 0.000 1.829 265 Q HA -0.444 3.897 4.340 0.002 0.000 0.170 265 Q C 1.961 178.030 176.000 0.116 0.000 2.943 265 Q CA 2.363 58.255 55.803 0.148 0.000 0.197 265 Q CB -0.748 28.088 28.738 0.162 0.000 0.216 265 Q HN 0.375 nan 8.270 nan 0.000 0.361 266 R N 1.144 121.702 120.500 0.098 0.000 2.082 266 R HA -0.043 4.298 4.340 0.002 0.000 0.234 266 R C 0.389 176.738 176.300 0.082 0.000 1.136 266 R CA 2.123 58.266 56.100 0.072 0.000 0.935 266 R CB -0.662 29.667 30.300 0.049 0.000 0.842 266 R HN 0.405 nan 8.270 nan 0.000 0.430 267 Q N 2.046 121.913 119.800 0.111 0.000 2.283 267 Q HA 0.016 4.357 4.340 0.002 0.000 0.269 267 Q C -0.819 175.254 176.000 0.122 0.000 1.187 267 Q CA 0.413 56.296 55.803 0.134 0.000 0.922 267 Q CB 0.148 29.029 28.738 0.239 0.000 1.323 267 Q HN 0.339 nan 8.270 nan 0.000 0.432 268 S N 4.474 120.220 115.700 0.078 0.000 3.361 268 S HA -0.085 4.386 4.470 0.002 0.000 0.396 268 S C -0.033 174.595 174.600 0.046 0.000 1.165 268 S CA 0.533 58.768 58.200 0.057 0.000 1.192 268 S CB 0.037 63.261 63.200 0.040 0.000 0.843 268 S HN 0.600 nan 8.310 nan 0.000 0.528 269 D N 0.338 120.770 120.400 0.053 0.000 3.145 269 D HA 0.308 4.949 4.640 0.002 0.000 0.345 269 D C -0.670 175.663 176.300 0.055 0.000 1.391 269 D CA -0.545 53.480 54.000 0.042 0.000 0.930 269 D CB 0.795 41.609 40.800 0.022 0.000 1.451 269 D HN 0.294 nan 8.370 nan 0.000 0.555 270 V N 1.212 121.160 119.914 0.057 0.000 3.051 270 V HA 0.222 4.343 4.120 0.002 0.000 0.306 270 V C -0.428 175.716 176.094 0.084 0.000 1.083 270 V CA -0.024 62.323 62.300 0.079 0.000 1.104 270 V CB 1.101 32.977 31.823 0.089 0.000 1.027 270 V HN 0.560 nan 8.190 nan 0.000 0.483 271 D N 6.010 126.477 120.400 0.112 0.000 2.435 271 D HA 0.034 4.675 4.640 0.002 0.000 0.230 271 D C 1.319 177.689 176.300 0.116 0.000 1.215 271 D CA -0.307 53.772 54.000 0.132 0.000 0.947 271 D CB 0.697 41.593 40.800 0.159 0.000 1.048 271 D HN 0.555 nan 8.370 nan 0.000 0.512 272 L N 1.084 122.336 121.223 0.047 0.000 2.256 272 L HA -0.324 4.017 4.340 0.002 0.000 0.218 272 L C 1.686 178.476 176.870 -0.133 0.000 1.089 272 L CA 1.618 56.416 54.840 -0.069 0.000 0.777 272 L CB -0.959 41.028 42.059 -0.119 0.000 0.890 272 L HN 0.420 nan 8.230 nan 0.000 0.439 273 Y N -0.296 120.029 120.300 0.042 0.000 2.220 273 Y HA -0.143 4.408 4.550 0.002 0.000 0.291 273 Y C 2.716 178.650 175.900 0.056 0.000 1.129 273 Y CA 1.081 59.212 58.100 0.051 0.000 1.161 273 Y CB -0.495 38.001 38.460 0.059 0.000 0.997 273 Y HN 0.121 nan 8.280 nan 0.000 0.522 274 A N 0.659 123.611 122.820 0.220 0.000 1.903 274 A HA -0.259 4.062 4.320 0.002 0.000 0.219 274 A C 2.165 179.731 177.584 -0.030 0.000 1.191 274 A CA 2.351 54.514 52.037 0.210 0.000 0.638 274 A CB -1.224 17.983 19.000 0.345 0.000 0.823 274 A HN 0.531 nan 8.150 nan 0.000 0.451 275 I N -0.689 119.670 120.570 -0.351 0.000 2.315 275 I HA -0.244 3.927 4.170 0.002 0.000 0.248 275 I C 2.520 178.725 176.117 0.148 0.000 1.117 275 I CA 1.786 62.772 61.300 -0.522 0.000 1.404 275 I CB -0.345 37.452 38.000 -0.338 0.000 1.071 275 I HN 0.451 nan 8.210 nan 0.000 0.419 276 K N 1.178 121.649 120.400 0.119 0.000 2.025 276 K HA -0.236 4.085 4.320 0.002 0.000 0.207 276 K C 2.193 178.947 176.600 0.255 0.000 1.049 276 K CA 1.420 57.806 56.287 0.166 0.000 0.933 276 K CB -0.092 32.438 32.500 0.050 0.000 0.714 276 K HN 0.055 nan 8.250 nan 0.000 0.438 277 E N 0.602 120.946 120.200 0.239 0.000 2.130 277 E HA -0.224 4.127 4.350 0.002 0.000 0.196 277 E C 1.732 178.506 176.600 0.290 0.000 0.998 277 E CA 1.323 57.870 56.400 0.245 0.000 0.806 277 E CB -0.341 29.508 29.700 0.248 0.000 0.738 277 E HN 0.447 nan 8.360 nan 0.000 0.459 278 F N -0.360 119.679 119.950 0.149 0.000 2.084 278 F HA -0.178 4.351 4.527 0.002 0.000 0.296 278 F C 2.080 177.981 175.800 0.167 0.000 1.111 278 F CA 1.366 59.440 58.000 0.124 0.000 1.224 278 F CB -0.541 38.509 39.000 0.083 0.000 0.991 278 F HN -0.067 nan 8.300 nan 0.000 0.471 279 F N 0.580 120.494 119.950 -0.060 0.000 2.408 279 F HA -0.118 4.410 4.527 0.002 0.000 0.300 279 F C 1.907 177.734 175.800 0.044 0.000 1.090 279 F CA 0.905 58.854 58.000 -0.085 0.000 1.427 279 F CB -0.463 38.454 39.000 -0.137 0.000 1.070 279 F HN 0.033 nan 8.300 nan 0.000 0.549 280 L N -0.728 120.617 121.223 0.204 0.000 2.102 280 L HA -0.091 4.250 4.340 0.002 0.000 0.202 280 L C 0.581 177.522 176.870 0.118 0.000 1.076 280 L CA 1.001 55.931 54.840 0.151 0.000 0.761 280 L CB -0.281 41.857 42.059 0.131 0.000 0.921 280 L HN -0.054 nan 8.230 nan 0.000 0.444 281 N N -0.452 118.303 118.700 0.092 0.000 2.761 281 N HA 0.170 4.911 4.740 0.002 0.000 0.317 281 N C -2.435 173.067 175.510 -0.013 0.000 1.546 281 N CA -1.177 51.908 53.050 0.058 0.000 1.015 281 N CB -0.032 38.505 38.487 0.084 0.000 1.343 281 N HN 0.131 nan 8.380 nan 0.000 0.504 282 P HA 0.197 nan 4.420 nan 0.000 0.276 282 P C -2.575 174.612 177.300 -0.188 0.000 1.230 282 P CA -1.029 61.895 63.100 -0.293 0.000 0.776 282 P CB 0.313 31.645 31.700 -0.613 0.000 0.888 283 P HA -0.075 nan 4.420 nan 0.000 0.251 283 P C -0.166 177.020 177.300 -0.190 0.000 1.154 283 P CA 0.718 63.750 63.100 -0.112 0.000 0.805 283 P CB -0.307 31.368 31.700 -0.042 0.000 0.759 284 V N 0.906 120.681 119.914 -0.232 0.000 2.531 284 V HA 0.578 4.699 4.120 0.002 0.000 0.301 284 V C -0.045 175.860 176.094 -0.315 0.000 1.034 284 V CA -0.658 61.434 62.300 -0.345 0.000 0.865 284 V CB 1.875 33.333 31.823 -0.610 0.000 0.995 284 V HN 0.381 nan 8.190 nan 0.000 0.424 285 T N 2.605 117.041 114.554 -0.196 0.000 2.837 285 T HA 0.372 4.723 4.350 0.002 0.000 0.285 285 T C 0.642 175.377 174.700 0.057 0.000 0.984 285 T CA 0.049 62.114 62.100 -0.059 0.000 1.049 285 T CB 0.830 69.722 68.868 0.040 0.000 0.947 285 T HN 0.940 nan 8.240 nan 0.000 0.472 286 N N 2.078 120.809 118.700 0.052 0.000 2.236 286 N HA 0.099 4.840 4.740 0.002 0.000 0.196 286 N C -0.121 175.338 175.510 -0.085 0.000 1.114 286 N CA -0.100 53.011 53.050 0.102 0.000 0.859 286 N CB 0.373 38.874 38.487 0.023 0.000 0.982 286 N HN 0.590 nan 8.380 nan 0.000 0.493 287 E N 1.309 121.532 120.200 0.038 0.000 2.073 287 E HA 0.106 4.457 4.350 0.002 0.000 0.269 287 E C -1.567 175.120 176.600 0.145 0.000 0.917 287 E CA -0.477 55.911 56.400 -0.020 0.000 0.757 287 E CB 0.424 30.131 29.700 0.011 0.000 1.111 287 E HN 0.239 nan 8.360 nan 0.000 0.410 288 Y N -0.473 119.839 120.300 0.020 0.000 2.583 288 Y HA 0.431 4.982 4.550 0.002 0.000 0.330 288 Y C -1.370 174.543 175.900 0.021 0.000 1.185 288 Y CA -1.104 57.010 58.100 0.024 0.000 1.107 288 Y CB 0.662 39.142 38.460 0.034 0.000 1.344 288 Y HN 0.093 nan 8.280 nan 0.000 0.463 289 S N 2.597 118.364 115.700 0.113 0.000 2.482 289 S HA 0.610 5.081 4.470 0.002 0.000 0.303 289 S C 0.023 174.668 174.600 0.076 0.000 1.091 289 S CA -0.686 57.531 58.200 0.028 0.000 1.057 289 S CB 1.753 64.976 63.200 0.038 0.000 1.031 289 S HN 0.728 nan 8.310 nan 0.000 0.485 290 L N 1.865 123.100 121.223 0.020 0.000 2.080 290 L HA 0.228 4.569 4.340 0.002 0.000 0.209 290 L C 1.107 177.906 176.870 -0.118 0.000 1.178 290 L CA 0.442 55.290 54.840 0.012 0.000 1.430 290 L CB -0.398 41.679 42.059 0.031 0.000 1.236 290 L HN 0.742 nan 8.230 nan 0.000 0.736 291 S N -1.686 113.858 115.700 -0.260 0.000 2.548 291 S HA 0.223 4.694 4.470 0.002 0.000 0.277 291 S C -0.975 173.398 174.600 -0.378 0.000 1.315 291 S CA -0.353 57.690 58.200 -0.261 0.000 1.050 291 S CB -0.080 62.971 63.200 -0.249 0.000 0.918 291 S HN 0.410 nan 8.310 nan 0.000 0.497 292 W N 2.514 123.835 121.300 0.034 0.000 1.729 292 W HA 0.344 5.005 4.660 0.001 0.000 0.307 292 W C -0.131 176.395 176.519 0.012 0.000 1.029 292 W CA -0.719 56.639 57.345 0.021 0.000 0.917 292 W CB 0.451 29.921 29.460 0.017 0.000 0.861 292 W HN 0.717 nan 8.180 nan 0.000 0.277 293 K N 0.407 121.010 120.400 0.339 0.000 5.904 293 K HA 0.131 4.452 4.320 0.002 0.000 0.801 293 K C -1.255 175.420 176.600 0.124 0.000 0.884 293 K CA -0.532 55.857 56.287 0.169 0.000 1.101 293 K CB 0.603 33.160 32.500 0.094 0.000 2.131 293 K HN 0.339 nan 8.250 nan 0.000 1.083 294 E N -0.022 120.221 120.200 0.072 0.000 2.439 294 E HA 0.405 4.756 4.350 0.002 0.000 0.279 294 E C -2.814 173.807 176.600 0.036 0.000 1.077 294 E CA -1.520 54.914 56.400 0.057 0.000 0.849 294 E CB 2.522 32.255 29.700 0.054 0.000 1.408 294 E HN 0.255 nan 8.360 nan 0.000 0.457 295 P HA 0.274 nan 4.420 nan 0.000 0.293 295 P C -1.266 176.041 177.300 0.012 0.000 1.313 295 P CA -0.429 62.687 63.100 0.026 0.000 0.787 295 P CB 0.539 32.266 31.700 0.045 0.000 0.910 296 D N 3.307 123.704 120.400 -0.005 0.000 2.671 296 D HA -0.049 4.592 4.640 0.002 0.000 0.228 296 D C 1.517 177.807 176.300 -0.018 0.000 1.102 296 D CA 0.049 54.040 54.000 -0.016 0.000 1.044 296 D CB -0.027 40.753 40.800 -0.033 0.000 1.113 296 D HN 0.385 nan 8.370 nan 0.000 0.480 297 E N 0.841 121.037 120.200 -0.006 0.000 2.108 297 E HA -0.349 4.003 4.350 0.002 0.000 0.203 297 E C 1.517 178.103 176.600 -0.022 0.000 1.022 297 E CA 1.107 57.501 56.400 -0.010 0.000 0.823 297 E CB -0.218 29.483 29.700 0.003 0.000 0.744 297 E HN 0.562 nan 8.360 nan 0.000 0.456 298 E N 0.919 121.109 120.200 -0.017 0.000 2.077 298 E HA -0.124 4.227 4.350 0.002 0.000 0.193 298 E C 2.271 178.858 176.600 -0.022 0.000 0.989 298 E CA 1.095 57.485 56.400 -0.017 0.000 0.800 298 E CB -0.372 29.321 29.700 -0.013 0.000 0.746 298 E HN 0.389 nan 8.360 nan 0.000 0.452 299 G N 1.034 109.817 108.800 -0.029 0.000 2.450 299 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 299 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 299 G C 1.521 176.397 174.900 -0.040 0.000 1.130 299 G CA 0.851 45.926 45.100 -0.041 0.000 0.760 299 G HN 0.212 nan 8.290 nan 0.000 0.557 300 I N -0.215 120.326 120.570 -0.048 0.000 2.185 300 I HA -0.017 4.154 4.170 0.002 0.000 0.235 300 I C 2.485 178.560 176.117 -0.071 0.000 1.069 300 I CA 0.347 61.604 61.300 -0.071 0.000 1.354 300 I CB -0.314 37.614 38.000 -0.119 0.000 1.093 300 I HN 0.029 nan 8.210 nan 0.000 0.411 301 L N 0.807 121.989 121.223 -0.069 0.000 2.197 301 L HA -0.252 4.089 4.340 0.002 0.000 0.215 301 L C 2.279 179.136 176.870 -0.022 0.000 1.095 301 L CA 1.628 56.434 54.840 -0.057 0.000 0.764 301 L CB -0.849 41.192 42.059 -0.030 0.000 0.897 301 L HN 0.141 nan 8.230 nan 0.000 0.436 302 K N -0.823 119.578 120.400 0.003 0.000 1.973 302 K HA -0.146 4.175 4.320 0.002 0.000 0.210 302 K C 1.987 178.638 176.600 0.085 0.000 1.045 302 K CA 1.410 57.716 56.287 0.032 0.000 0.937 302 K CB -0.589 31.930 32.500 0.031 0.000 0.721 302 K HN 0.083 nan 8.250 nan 0.000 0.438 303 F N 0.983 120.884 119.950 -0.082 0.000 2.095 303 F HA -0.130 4.398 4.527 0.002 0.000 0.298 303 F C 1.623 177.373 175.800 -0.083 0.000 1.104 303 F CA 1.503 59.462 58.000 -0.068 0.000 1.232 303 F CB -0.203 38.727 39.000 -0.117 0.000 0.987 303 F HN -0.019 nan 8.300 nan 0.000 0.475 304 L N -1.364 119.770 121.223 -0.148 0.000 2.127 304 L HA -0.191 4.151 4.340 0.002 0.000 0.203 304 L C 2.353 179.177 176.870 -0.077 0.000 1.080 304 L CA 1.250 55.837 54.840 -0.420 0.000 0.768 304 L CB -0.716 40.886 42.059 -0.763 0.000 0.924 304 L HN 0.259 nan 8.230 nan 0.000 0.444 305 C N -0.953 118.341 119.300 -0.011 0.000 2.587 305 C HA 0.031 4.492 4.460 0.002 0.000 0.287 305 C C 1.883 176.886 174.990 0.021 0.000 1.374 305 C CA -0.292 58.755 59.018 0.048 0.000 1.770 305 C CB -0.939 26.823 27.740 0.036 0.000 2.137 305 C HN 0.430 nan 8.230 nan 0.000 0.550 306 D N 0.823 121.228 120.400 0.009 0.000 2.371 306 D HA -0.035 4.606 4.640 0.002 0.000 0.234 306 D C 1.816 178.107 176.300 -0.015 0.000 1.049 306 D CA 0.651 54.651 54.000 0.000 0.000 0.907 306 D CB -0.036 40.767 40.800 0.005 0.000 0.891 306 D HN 0.539 nan 8.370 nan 0.000 0.531 307 E N -1.291 118.891 120.200 -0.031 0.000 2.550 307 E HA 0.066 4.417 4.350 0.002 0.000 0.206 307 E C 0.254 176.650 176.600 -0.340 0.000 0.845 307 E CA 0.302 56.638 56.400 -0.107 0.000 1.461 307 E CB 0.580 30.294 29.700 0.023 0.000 1.452 307 E HN 0.291 nan 8.360 nan 0.000 0.780 308 H N 1.221 120.235 119.070 -0.094 0.000 2.750 308 H HA 0.135 4.692 4.556 0.002 0.000 0.252 308 H C -0.251 175.121 175.328 0.075 0.000 1.176 308 H CA 0.106 56.118 56.048 -0.059 0.000 0.987 308 H CB 0.172 29.813 29.762 -0.202 0.000 1.810 308 H HN 0.120 nan 8.280 nan 0.000 0.630 309 N N 0.452 119.212 118.700 0.100 0.000 2.704 309 N HA -0.271 4.470 4.740 0.002 0.000 0.259 309 N C -0.787 174.787 175.510 0.107 0.000 0.957 309 N CA 0.332 53.434 53.050 0.087 0.000 0.804 309 N CB -1.569 36.930 38.487 0.019 0.000 0.917 309 N HN 0.166 nan 8.380 nan 0.000 0.545 310 F N 1.736 121.661 119.950 -0.043 0.000 2.450 310 F HA 0.110 4.638 4.527 0.001 0.000 0.339 310 F C 1.508 177.292 175.800 -0.028 0.000 1.146 310 F CA -0.313 57.660 58.000 -0.045 0.000 1.267 310 F CB 0.955 39.892 39.000 -0.106 0.000 1.178 310 F HN 0.243 nan 8.300 nan 0.000 0.585 311 S N 2.238 117.996 115.700 0.096 0.000 2.465 311 S HA 0.107 4.579 4.470 0.002 0.000 0.280 311 S C 0.802 175.468 174.600 0.109 0.000 1.232 311 S CA -0.677 57.567 58.200 0.073 0.000 1.066 311 S CB 0.476 63.698 63.200 0.036 0.000 0.929 311 S HN 0.612 nan 8.310 nan 0.000 0.494 312 E N 3.161 123.404 120.200 0.072 0.000 2.086 312 E HA -0.278 4.073 4.350 0.002 0.000 0.205 312 E C 1.617 178.251 176.600 0.055 0.000 1.027 312 E CA 1.862 58.291 56.400 0.049 0.000 0.830 312 E CB -0.560 29.157 29.700 0.030 0.000 0.751 312 E HN 0.899 nan 8.360 nan 0.000 0.456 313 E N 0.566 120.800 120.200 0.057 0.000 2.054 313 E HA -0.299 4.052 4.350 0.002 0.000 0.225 313 E C 2.134 178.790 176.600 0.093 0.000 1.048 313 E CA 1.926 58.363 56.400 0.061 0.000 0.899 313 E CB -0.064 29.665 29.700 0.048 0.000 0.801 313 E HN -0.010 nan 8.360 nan 0.000 0.495 314 R N 0.040 120.618 120.500 0.131 0.000 2.096 314 R HA -0.083 4.258 4.340 0.002 0.000 0.235 314 R C 2.398 178.857 176.300 0.265 0.000 1.127 314 R CA 1.440 57.662 56.100 0.204 0.000 0.968 314 R CB -1.061 29.388 30.300 0.248 0.000 0.861 314 R HN 0.414 nan 8.270 nan 0.000 0.440 315 V N -1.566 118.464 119.914 0.193 0.000 3.141 315 V HA -0.011 4.110 4.120 0.002 0.000 0.265 315 V C 1.806 177.938 176.094 0.064 0.000 1.126 315 V CA 1.025 63.363 62.300 0.064 0.000 1.141 315 V CB -0.378 31.288 31.823 -0.260 0.000 0.743 315 V HN 0.093 nan 8.190 nan 0.000 0.492 316 K N 1.293 121.737 120.400 0.073 0.000 2.007 316 K HA -0.006 4.315 4.320 0.002 0.000 0.206 316 K C 1.216 177.872 176.600 0.094 0.000 1.047 316 K CA 1.768 58.092 56.287 0.062 0.000 0.937 316 K CB -0.259 32.270 32.500 0.048 0.000 0.718 316 K HN 0.458 nan 8.250 nan 0.000 0.438 317 N N -0.125 118.644 118.700 0.114 0.000 2.346 317 N HA 0.042 4.783 4.740 0.002 0.000 0.225 317 N C 0.570 176.181 175.510 0.168 0.000 1.144 317 N CA 0.076 53.195 53.050 0.116 0.000 0.837 317 N CB 0.920 39.463 38.487 0.093 0.000 1.069 317 N HN 0.282 nan 8.380 nan 0.000 0.487 318 G N -0.321 108.619 108.800 0.233 0.000 2.884 318 G HA2 0.044 4.005 3.960 0.002 0.000 0.198 318 G HA3 0.044 4.005 3.960 0.002 0.000 0.198 318 G C 1.194 176.268 174.900 0.291 0.000 1.083 318 G CA -0.139 45.170 45.100 0.348 0.000 0.740 318 G HN 0.210 nan 8.290 nan 0.000 0.690 319 I N 1.131 121.885 120.570 0.305 0.000 2.208 319 I HA -0.095 4.076 4.170 0.002 0.000 0.245 319 I C 2.391 178.571 176.117 0.106 0.000 1.097 319 I CA 1.253 62.679 61.300 0.210 0.000 1.363 319 I CB -0.359 37.721 38.000 0.133 0.000 1.051 319 I HN 0.022 nan 8.210 nan 0.000 0.413 320 E N 1.529 121.787 120.200 0.097 0.000 2.095 320 E HA -0.306 4.045 4.350 0.002 0.000 0.212 320 E C 2.425 179.053 176.600 0.047 0.000 1.044 320 E CA 2.108 58.547 56.400 0.065 0.000 0.857 320 E CB -0.244 29.498 29.700 0.070 0.000 0.764 320 E HN 0.550 nan 8.360 nan 0.000 0.462 321 R N 0.089 120.618 120.500 0.048 0.000 2.096 321 R HA -0.157 4.185 4.340 0.002 0.000 0.235 321 R C 2.673 178.967 176.300 -0.010 0.000 1.127 321 R CA 1.389 57.499 56.100 0.018 0.000 0.968 321 R CB -0.484 29.828 30.300 0.020 0.000 0.861 321 R HN 0.221 nan 8.270 nan 0.000 0.440 322 L N 0.723 121.930 121.223 -0.027 0.000 2.240 322 L HA -0.017 4.324 4.340 0.002 0.000 0.211 322 L C 2.261 179.130 176.870 -0.002 0.000 1.106 322 L CA 1.582 56.399 54.840 -0.039 0.000 0.793 322 L CB -0.409 41.610 42.059 -0.067 0.000 0.927 322 L HN -0.058 nan 8.230 nan 0.000 0.446 323 K N 1.266 121.676 120.400 0.018 0.000 2.057 323 K HA -0.277 4.044 4.320 0.002 0.000 0.207 323 K C 2.170 178.781 176.600 0.019 0.000 1.049 323 K CA 1.870 58.171 56.287 0.025 0.000 0.931 323 K CB -0.399 32.120 32.500 0.032 0.000 0.714 323 K HN 0.590 nan 8.250 nan 0.000 0.440 324 K N 0.711 121.119 120.400 0.013 0.000 2.034 324 K HA -0.207 4.114 4.320 0.002 0.000 0.214 324 K C 2.048 178.649 176.600 0.002 0.000 1.051 324 K CA 1.835 58.127 56.287 0.007 0.000 0.931 324 K CB -0.400 32.102 32.500 0.004 0.000 0.715 324 K HN 0.247 nan 8.250 nan 0.000 0.446 325 A N 1.435 124.252 122.820 -0.005 0.000 1.897 325 A HA -0.071 4.250 4.320 0.002 0.000 0.215 325 A C 2.217 179.803 177.584 0.003 0.000 1.181 325 A CA 1.350 53.381 52.037 -0.011 0.000 0.620 325 A CB -0.507 18.479 19.000 -0.024 0.000 0.821 325 A HN 0.579 nan 8.150 nan 0.000 0.443 326 I N -0.722 119.857 120.570 0.014 0.000 2.206 326 I HA -0.135 4.036 4.170 0.002 0.000 0.239 326 I C 2.303 178.443 176.117 0.040 0.000 1.078 326 I CA 2.093 63.411 61.300 0.030 0.000 1.367 326 I CB -0.178 37.846 38.000 0.041 0.000 1.078 326 I HN 0.325 nan 8.210 nan 0.000 0.413 327 K N 1.337 121.761 120.400 0.040 0.000 2.362 327 K HA -0.026 4.295 4.320 0.002 0.000 0.200 327 K C 1.561 178.187 176.600 0.043 0.000 1.046 327 K CA 1.342 57.657 56.287 0.047 0.000 0.952 327 K CB -0.096 32.428 32.500 0.041 0.000 0.753 327 K HN 0.438 nan 8.250 nan 0.000 0.466 328 A N 0.609 123.449 122.820 0.032 0.000 2.275 328 A HA 0.240 4.561 4.320 0.002 0.000 0.212 328 A C 1.180 178.785 177.584 0.034 0.000 1.201 328 A CA 0.173 52.228 52.037 0.029 0.000 0.843 328 A CB -0.160 18.850 19.000 0.018 0.000 0.873 328 A HN 0.350 nan 8.150 nan 0.000 0.492 329 G N 0.125 108.948 108.800 0.039 0.000 2.789 329 G HA2 0.270 4.231 3.960 0.002 0.000 0.281 329 G HA3 0.270 4.231 3.960 0.002 0.000 0.281 329 G C 0.912 175.842 174.900 0.052 0.000 0.708 329 G CA -0.017 45.112 45.100 0.049 0.000 2.067 329 G HN 0.417 nan 8.290 nan 0.000 0.554 330 R N -0.003 120.527 120.500 0.050 0.000 2.622 330 R HA -0.383 3.958 4.340 0.002 0.000 0.121 330 R C 1.751 178.076 176.300 0.042 0.000 0.563 330 R CA 2.880 59.007 56.100 0.044 0.000 0.204 330 R CB -0.757 29.570 30.300 0.044 0.000 0.587 330 R HN 0.764 nan 8.270 nan 0.000 0.230 331 Q N -4.604 115.222 119.800 0.044 0.000 7.950 331 Q HA -0.090 4.251 4.340 0.002 0.000 0.369 331 Q C -1.134 174.888 176.000 0.037 0.000 0.946 331 Q CA 0.646 56.476 55.803 0.045 0.000 0.540 331 Q CB -0.806 27.956 28.738 0.039 0.000 0.157 331 Q HN 0.292 nan 8.270 nan 0.000 0.899 332 S N 0.000 115.718 115.700 0.029 0.000 2.498 332 S HA 0.000 4.471 4.470 0.002 0.000 0.327 332 S CA 0.000 58.213 58.200 0.021 0.000 1.107 332 S CB 0.000 63.210 63.200 0.017 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517