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 2a9w_1_C DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.644 176.600 0.073 0.000 0.988 2 K CA 0.000 56.339 56.287 0.087 0.000 0.838 2 K CB 0.000 32.534 32.500 0.057 0.000 1.064 3 Q N 0.220 120.065 119.800 0.074 0.000 2.096 3 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 3 Q C 1.710 177.759 176.000 0.081 0.000 0.982 3 Q CA 2.296 58.108 55.803 0.016 0.000 0.850 3 Q CB -0.419 28.207 28.738 -0.187 0.000 0.901 3 Q HN 0.428 nan 8.270 nan 0.000 0.422 4 Y N 0.691 121.015 120.300 0.040 0.000 2.145 4 Y HA -0.154 4.397 4.550 0.000 0.000 0.286 4 Y C 1.637 177.507 175.900 -0.050 0.000 1.145 4 Y CA 1.320 59.409 58.100 -0.018 0.000 1.148 4 Y CB -0.137 38.320 38.460 -0.005 0.000 0.981 4 Y HN 0.035 nan 8.280 nan 0.000 0.507 5 L N -0.112 121.077 121.223 -0.056 0.000 2.093 5 L HA -0.189 4.151 4.340 0.000 0.000 0.208 5 L C 2.305 179.091 176.870 -0.140 0.000 1.085 5 L CA 1.596 56.353 54.840 -0.139 0.000 0.755 5 L CB -0.532 41.524 42.059 -0.005 0.000 0.904 5 L HN 0.272 nan 8.230 nan 0.000 0.435 6 E N 0.093 120.245 120.200 -0.079 0.000 2.106 6 E HA -0.227 4.123 4.350 0.000 0.000 0.192 6 E C 2.293 178.830 176.600 -0.106 0.000 0.984 6 E CA 0.884 57.250 56.400 -0.057 0.000 0.806 6 E CB -0.043 29.654 29.700 -0.006 0.000 0.750 6 E HN 0.446 nan 8.360 nan 0.000 0.458 7 L N 0.621 121.725 121.223 -0.199 0.000 2.027 7 L HA -0.154 4.186 4.340 0.000 0.000 0.206 7 L C 2.541 179.220 176.870 -0.317 0.000 1.074 7 L CA 1.001 55.623 54.840 -0.362 0.000 0.745 7 L CB -0.126 41.620 42.059 -0.522 0.000 0.898 7 L HN 0.265 nan 8.230 nan 0.000 0.433 8 M N -0.555 118.824 119.600 -0.370 0.000 2.080 8 M HA -0.320 4.160 4.480 0.000 0.000 0.260 8 M C 2.198 178.396 176.300 -0.170 0.000 1.068 8 M CA 2.124 57.239 55.300 -0.307 0.000 1.109 8 M CB -0.067 32.297 32.600 -0.394 0.000 1.342 8 M HN 0.235 nan 8.290 nan 0.000 0.405 9 Q N 0.527 120.247 119.800 -0.133 0.000 2.119 9 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 9 Q C 1.859 177.829 176.000 -0.050 0.000 0.972 9 Q CA 1.967 57.730 55.803 -0.065 0.000 0.847 9 Q CB -0.205 28.510 28.738 -0.040 0.000 0.903 9 Q HN 0.518 nan 8.270 nan 0.000 0.433 10 K N -0.995 119.366 120.400 -0.066 0.000 2.057 10 K HA -0.099 4.221 4.320 0.000 0.000 0.207 10 K C 1.786 178.366 176.600 -0.034 0.000 1.049 10 K CA 1.382 57.648 56.287 -0.035 0.000 0.931 10 K CB -0.035 32.450 32.500 -0.025 0.000 0.714 10 K HN 0.138 nan 8.250 nan 0.000 0.440 11 V N 1.786 121.660 119.914 -0.067 0.000 2.343 11 V HA -0.259 3.861 4.120 0.000 0.000 0.247 11 V C 2.287 178.366 176.094 -0.025 0.000 1.051 11 V CA 1.580 63.854 62.300 -0.043 0.000 1.036 11 V CB -0.368 31.417 31.823 -0.064 0.000 0.654 11 V HN 0.331 nan 8.190 nan 0.000 0.451 12 L N -0.325 120.877 121.223 -0.034 0.000 2.056 12 L HA -0.150 4.190 4.340 0.000 0.000 0.207 12 L C 2.344 179.219 176.870 0.009 0.000 1.078 12 L CA 1.583 56.415 54.840 -0.013 0.000 0.749 12 L CB -0.658 41.395 42.059 -0.011 0.000 0.901 12 L HN 0.353 nan 8.230 nan 0.000 0.433 13 D N -0.267 120.137 120.400 0.007 0.000 2.194 13 D HA -0.111 4.529 4.640 0.000 0.000 0.204 13 D C 1.652 177.961 176.300 0.015 0.000 0.964 13 D CA 1.115 55.123 54.000 0.014 0.000 0.846 13 D CB 0.164 40.972 40.800 0.013 0.000 0.962 13 D HN 0.476 nan 8.370 nan 0.000 0.490 14 E N 0.198 120.407 120.200 0.015 0.000 2.539 14 E HA 0.215 4.566 4.350 0.000 0.000 0.215 14 E C 1.071 177.686 176.600 0.025 0.000 0.965 14 E CA -0.254 56.159 56.400 0.021 0.000 1.019 14 E CB 1.013 30.730 29.700 0.029 0.000 1.059 14 E HN -0.016 nan 8.360 nan 0.000 0.496 15 G N 1.404 110.215 108.800 0.019 0.000 2.491 15 G HA2 0.124 4.084 3.960 0.000 0.000 0.238 15 G HA3 0.124 4.084 3.960 0.000 0.000 0.238 15 G C -0.123 174.788 174.900 0.018 0.000 1.277 15 G CA 0.075 45.188 45.100 0.022 0.000 0.851 15 G HN -0.104 nan 8.290 nan 0.000 0.573 16 T N 1.781 116.347 114.554 0.019 0.000 2.867 16 T HA 0.313 4.663 4.350 0.000 0.000 0.282 16 T C 0.224 174.922 174.700 -0.003 0.000 1.000 16 T CA -0.298 61.808 62.100 0.009 0.000 1.042 16 T CB 1.364 70.237 68.868 0.009 0.000 0.973 16 T HN 0.521 nan 8.240 nan 0.000 0.465 17 Q N 2.660 122.456 119.800 -0.007 0.000 2.296 17 Q HA 0.369 4.710 4.340 0.000 0.000 0.263 17 Q C -0.106 175.880 176.000 -0.022 0.000 1.026 17 Q CA -0.026 55.768 55.803 -0.015 0.000 0.912 17 Q CB 0.477 29.210 28.738 -0.009 0.000 1.198 17 Q HN 0.543 nan 8.270 nan 0.000 0.407 18 K N 1.448 121.826 120.400 -0.037 0.000 2.542 18 K HA 0.371 4.691 4.320 0.000 0.000 0.259 18 K C -1.096 175.469 176.600 -0.059 0.000 0.932 18 K CA -0.932 55.330 56.287 -0.043 0.000 0.820 18 K CB 1.309 33.781 32.500 -0.047 0.000 1.345 18 K HN 0.235 nan 8.250 nan 0.000 0.432 19 N N 2.064 120.740 118.700 -0.041 0.000 2.467 19 N HA 0.052 4.793 4.740 0.000 0.000 0.262 19 N C -0.681 174.801 175.510 -0.046 0.000 1.234 19 N CA 0.024 53.055 53.050 -0.030 0.000 0.952 19 N CB 0.612 39.095 38.487 -0.007 0.000 1.158 19 N HN 0.808 nan 8.380 nan 0.000 0.463 20 D N -0.273 120.118 120.400 -0.014 0.000 2.506 20 D HA 0.124 4.765 4.640 0.000 0.000 0.272 20 D C -0.131 176.188 176.300 0.032 0.000 1.214 20 D CA -0.439 53.559 54.000 -0.003 0.000 1.067 20 D CB 0.464 41.338 40.800 0.123 0.000 1.117 20 D HN 0.059 nan 8.370 nan 0.000 0.578 21 R N 0.132 120.664 120.500 0.053 0.000 2.498 21 R HA 0.161 4.501 4.340 0.000 0.000 0.334 21 R C -0.134 176.203 176.300 0.061 0.000 1.106 21 R CA 0.098 56.233 56.100 0.057 0.000 0.995 21 R CB -1.791 28.555 30.300 0.076 0.000 0.989 21 R HN 0.581 nan 8.270 nan 0.000 0.455 22 T N 0.644 115.224 114.554 0.044 0.000 2.964 22 T HA -0.138 4.212 4.350 0.000 0.000 0.458 22 T C 0.642 175.368 174.700 0.043 0.000 0.776 22 T CA 1.213 63.337 62.100 0.039 0.000 2.376 22 T CB -1.037 67.855 68.868 0.039 0.000 1.655 22 T HN 0.930 nan 8.240 nan 0.000 0.574 23 G N 0.869 109.694 108.800 0.042 0.000 2.566 23 G HA2 0.427 4.387 3.960 0.000 0.000 0.138 23 G HA3 0.427 4.387 3.960 0.000 0.000 0.138 23 G C -0.490 174.442 174.900 0.053 0.000 1.133 23 G CA -0.170 44.956 45.100 0.043 0.000 1.037 23 G HN 0.585 nan 8.290 nan 0.000 0.491 24 T N 1.505 116.104 114.554 0.075 0.000 2.902 24 T HA 0.471 4.821 4.350 0.000 0.000 0.301 24 T C 1.035 175.820 174.700 0.142 0.000 1.012 24 T CA 0.694 62.860 62.100 0.109 0.000 1.151 24 T CB 0.801 69.740 68.868 0.118 0.000 0.946 24 T HN 1.108 nan 8.240 nan 0.000 0.542 25 G N 2.140 110.983 108.800 0.072 0.000 2.606 25 G HA2 0.523 4.484 3.960 0.000 0.000 0.252 25 G HA3 0.523 4.484 3.960 0.000 0.000 0.252 25 G C 0.140 175.026 174.900 -0.024 0.000 1.206 25 G CA -0.431 44.679 45.100 0.016 0.000 0.861 25 G HN 0.922 nan 8.290 nan 0.000 0.561 26 T N -2.215 112.276 114.554 -0.105 0.000 2.841 26 T HA 0.648 4.999 4.350 0.000 0.000 0.296 26 T C -0.745 173.898 174.700 -0.095 0.000 1.166 26 T CA -0.930 61.063 62.100 -0.179 0.000 1.007 26 T CB 1.502 70.131 68.868 -0.399 0.000 1.253 26 T HN 0.353 nan 8.240 nan 0.000 0.511 27 L N 2.260 123.444 121.223 -0.066 0.000 2.333 27 L HA 0.733 5.074 4.340 0.000 0.000 0.280 27 L C -0.076 176.798 176.870 0.007 0.000 1.004 27 L CA -0.668 54.158 54.840 -0.023 0.000 0.820 27 L CB 1.861 43.911 42.059 -0.014 0.000 1.247 27 L HN 1.094 nan 8.230 nan 0.000 0.416 28 S N 4.111 119.827 115.700 0.026 0.000 2.588 28 S HA 0.813 5.284 4.470 0.000 0.000 0.275 28 S C -0.762 173.890 174.600 0.087 0.000 1.130 28 S CA -0.807 57.441 58.200 0.080 0.000 0.855 28 S CB 2.322 65.585 63.200 0.106 0.000 1.116 28 S HN 0.553 nan 8.310 nan 0.000 0.472 29 I N -1.298 119.344 120.570 0.119 0.000 3.002 29 I HA 0.856 5.026 4.170 0.000 0.000 0.310 29 I C -1.621 174.637 176.117 0.234 0.000 1.087 29 I CA -1.263 60.121 61.300 0.140 0.000 1.017 29 I CB 1.972 40.032 38.000 0.100 0.000 1.226 29 I HN 0.653 nan 8.210 nan 0.000 0.443 30 F N 2.567 122.547 119.950 0.049 0.000 2.477 30 F HA 0.756 5.283 4.527 0.000 0.000 0.335 30 F C 0.263 176.087 175.800 0.040 0.000 1.130 30 F CA -0.215 57.811 58.000 0.042 0.000 0.948 30 F CB 1.416 40.433 39.000 0.028 0.000 1.154 30 F HN 0.960 nan 8.300 nan 0.000 0.439 31 G N 5.354 113.828 108.800 -0.543 0.000 3.421 31 G HA2 0.032 3.992 3.960 0.000 0.000 0.656 31 G HA3 0.032 3.992 3.960 0.000 0.000 0.656 31 G C -1.502 173.325 174.900 -0.122 0.000 1.007 31 G CA -0.156 44.664 45.100 -0.467 0.000 0.811 31 G HN 1.227 nan 8.290 nan 0.000 0.433 32 H N 1.584 120.538 119.070 -0.193 0.000 3.037 32 H HA 0.767 5.324 4.556 0.000 0.000 0.355 32 H C -1.031 174.267 175.328 -0.050 0.000 1.263 32 H CA -0.374 55.645 56.048 -0.049 0.000 1.129 32 H CB 2.521 32.335 29.762 0.086 0.000 1.861 32 H HN 0.805 nan 8.280 nan 0.000 0.546 33 Q N 3.279 122.808 119.800 -0.451 0.000 2.320 33 Q HA 0.486 4.826 4.340 0.000 0.000 0.272 33 Q C -1.719 174.189 176.000 -0.154 0.000 1.023 33 Q CA -0.664 55.041 55.803 -0.163 0.000 0.855 33 Q CB 2.306 30.902 28.738 -0.236 0.000 1.367 33 Q HN 0.619 nan 8.270 nan 0.000 0.406 34 M N 2.340 121.974 119.600 0.055 0.000 2.572 34 M HA 0.594 5.074 4.480 0.000 0.000 0.299 34 M C -0.947 175.179 176.300 -0.289 0.000 1.205 34 M CA -0.787 54.442 55.300 -0.118 0.000 0.876 34 M CB 2.817 35.366 32.600 -0.085 0.000 1.728 34 M HN 0.518 nan 8.290 nan 0.000 0.458 35 R N 1.513 121.737 120.500 -0.460 0.000 2.561 35 R HA 0.669 5.009 4.340 0.000 0.000 0.297 35 R C -2.129 173.855 176.300 -0.527 0.000 0.969 35 R CA -0.361 55.520 56.100 -0.366 0.000 0.879 35 R CB 1.315 31.492 30.300 -0.205 0.000 1.178 35 R HN 0.611 nan 8.270 nan 0.000 0.445 36 F N 2.861 122.828 119.950 0.029 0.000 2.434 36 F HA 0.296 4.823 4.527 0.000 0.000 0.355 36 F C 0.355 176.201 175.800 0.077 0.000 1.115 36 F CA -0.705 57.336 58.000 0.069 0.000 1.010 36 F CB 1.572 40.647 39.000 0.125 0.000 1.234 36 F HN 0.490 nan 8.300 nan 0.000 0.439 37 N N 4.430 123.239 118.700 0.182 0.000 2.399 37 N HA 0.129 4.870 4.740 0.000 0.000 0.259 37 N C 0.967 176.577 175.510 0.167 0.000 1.160 37 N CA -0.211 52.924 53.050 0.141 0.000 0.946 37 N CB 0.634 39.175 38.487 0.089 0.000 1.156 37 N HN 0.749 nan 8.380 nan 0.000 0.489 38 L N 2.419 123.742 121.223 0.168 0.000 2.450 38 L HA -0.144 4.196 4.340 0.000 0.000 0.224 38 L C 2.143 179.111 176.870 0.163 0.000 1.149 38 L CA 0.611 55.550 54.840 0.166 0.000 0.816 38 L CB -0.238 41.889 42.059 0.114 0.000 0.932 38 L HN 0.654 nan 8.230 nan 0.000 0.449 39 Q N -0.186 119.688 119.800 0.124 0.000 2.378 39 Q HA -0.115 4.225 4.340 0.000 0.000 0.205 39 Q C 1.297 177.363 176.000 0.110 0.000 0.954 39 Q CA 0.923 56.792 55.803 0.110 0.000 0.901 39 Q CB 0.129 28.917 28.738 0.083 0.000 0.981 39 Q HN 0.352 nan 8.270 nan 0.000 0.483 40 D N -0.601 119.868 120.400 0.115 0.000 2.340 40 D HA 0.221 4.861 4.640 0.000 0.000 0.220 40 D C 0.251 176.619 176.300 0.115 0.000 1.039 40 D CA 0.984 55.047 54.000 0.104 0.000 0.866 40 D CB 0.511 41.371 40.800 0.100 0.000 0.913 40 D HN 0.257 nan 8.370 nan 0.000 0.523 41 G N 0.468 109.352 108.800 0.140 0.000 2.362 41 G HA2 -0.074 3.886 3.960 0.000 0.000 0.656 41 G HA3 -0.074 3.886 3.960 0.000 0.000 0.656 41 G C -1.315 173.685 174.900 0.168 0.000 1.376 41 G CA -1.168 44.022 45.100 0.150 0.000 0.971 41 G HN 0.029 nan 8.290 nan 0.000 0.636 42 F N 3.495 123.451 119.950 0.009 0.000 2.506 42 F HA 0.518 5.045 4.527 0.000 0.000 0.371 42 F C -1.089 174.652 175.800 -0.097 0.000 1.078 42 F CA -1.864 56.102 58.000 -0.057 0.000 1.195 42 F CB 1.231 40.130 39.000 -0.168 0.000 1.099 42 F HN 0.222 nan 8.300 nan 0.000 0.548 43 P HA 0.029 nan 4.420 nan 0.000 0.241 43 P C -0.900 176.031 177.300 -0.616 0.000 1.760 43 P CA 0.082 62.827 63.100 -0.592 0.000 1.081 43 P CB 0.162 31.367 31.700 -0.824 0.000 1.975 44 L N 4.721 125.750 121.223 -0.323 0.000 2.298 44 L HA 0.216 4.557 4.340 0.000 0.000 0.284 44 L C 0.281 177.069 176.870 -0.136 0.000 1.013 44 L CA -1.015 53.665 54.840 -0.268 0.000 0.824 44 L CB 1.534 43.428 42.059 -0.276 0.000 1.221 44 L HN 0.047 nan 8.230 nan 0.000 0.418 45 V N 2.374 122.170 119.914 -0.198 0.000 2.790 45 V HA 0.096 4.216 4.120 0.000 0.000 0.304 45 V C 1.069 177.225 176.094 0.104 0.000 1.142 45 V CA 0.929 63.156 62.300 -0.122 0.000 1.282 45 V CB 0.065 31.705 31.823 -0.306 0.000 0.877 45 V HN 1.009 nan 8.190 nan 0.000 0.504 46 T N -0.689 113.937 114.554 0.120 0.000 2.985 46 T HA 0.026 4.376 4.350 0.000 0.000 0.254 46 T C 1.266 176.062 174.700 0.159 0.000 1.021 46 T CA 0.546 62.723 62.100 0.129 0.000 0.957 46 T CB -0.307 68.618 68.868 0.095 0.000 1.047 46 T HN 1.053 nan 8.240 nan 0.000 0.511 47 T N 0.548 115.206 114.554 0.173 0.000 3.160 47 T HA 0.221 4.571 4.350 0.000 0.000 0.257 47 T C 0.331 175.098 174.700 0.112 0.000 1.147 47 T CA -0.178 62.040 62.100 0.197 0.000 1.064 47 T CB -0.663 68.265 68.868 0.101 0.000 0.949 47 T HN 0.818 nan 8.240 nan 0.000 0.526 48 K N -0.345 120.101 120.400 0.078 0.000 2.589 48 K HA 0.373 4.694 4.320 0.000 0.000 0.265 48 K C -1.315 175.284 176.600 -0.001 0.000 0.935 48 K CA -1.044 55.260 56.287 0.029 0.000 0.850 48 K CB 1.392 33.872 32.500 -0.034 0.000 1.372 48 K HN -0.043 nan 8.250 nan 0.000 0.420 49 R N 2.084 122.568 120.500 -0.027 0.000 2.442 49 R HA 0.258 4.598 4.340 0.000 0.000 0.291 49 R C -0.734 175.484 176.300 -0.137 0.000 1.069 49 R CA -0.072 55.988 56.100 -0.067 0.000 1.022 49 R CB 0.091 30.325 30.300 -0.110 0.000 0.976 49 R HN 0.800 nan 8.270 nan 0.000 0.443 50 C N 3.345 122.595 119.300 -0.083 0.000 2.547 50 C HA 0.567 5.027 4.460 0.000 0.000 0.313 50 C C -0.629 174.202 174.990 -0.265 0.000 1.191 50 C CA -1.271 57.623 59.018 -0.206 0.000 1.474 50 C CB 1.195 28.852 27.740 -0.138 0.000 2.081 50 C HN 0.750 nan 8.230 nan 0.000 0.476 51 H N 2.005 121.081 119.070 0.009 0.000 2.467 51 H HA 0.393 4.949 4.556 0.000 0.000 0.331 51 H C 0.431 175.699 175.328 -0.099 0.000 1.120 51 H CA -0.468 55.574 56.048 -0.010 0.000 1.270 51 H CB 1.862 31.645 29.762 0.035 0.000 1.466 51 H HN 0.746 nan 8.280 nan 0.000 0.504 52 L N 1.563 122.780 121.223 -0.009 0.000 2.585 52 L HA 0.106 4.446 4.340 0.000 0.000 0.226 52 L C 2.643 179.485 176.870 -0.047 0.000 1.113 52 L CA 0.139 54.893 54.840 -0.144 0.000 0.876 52 L CB 0.021 41.930 42.059 -0.250 0.000 1.072 52 L HN 0.508 nan 8.230 nan 0.000 0.468 53 R N 0.272 120.846 120.500 0.123 0.000 2.115 53 R HA -0.205 4.136 4.340 0.000 0.000 0.239 53 R C 2.282 178.751 176.300 0.283 0.000 1.133 53 R CA 2.269 58.559 56.100 0.315 0.000 0.935 53 R CB -0.136 30.307 30.300 0.239 0.000 0.853 53 R HN 0.190 nan 8.270 nan 0.000 0.433 54 S N 0.373 116.180 115.700 0.179 0.000 2.383 54 S HA -0.075 4.395 4.470 0.000 0.000 0.227 54 S C 1.907 176.592 174.600 0.142 0.000 1.026 54 S CA 1.246 59.567 58.200 0.202 0.000 0.981 54 S CB -0.164 63.182 63.200 0.244 0.000 0.818 54 S HN 0.301 nan 8.310 nan 0.000 0.472 55 I N 1.272 121.759 120.570 -0.139 0.000 2.226 55 I HA -0.198 3.972 4.170 0.000 0.000 0.245 55 I C 2.014 178.018 176.117 -0.188 0.000 1.100 55 I CA 1.246 62.301 61.300 -0.407 0.000 1.374 55 I CB -0.420 37.122 38.000 -0.763 0.000 1.057 55 I HN 0.256 nan 8.210 nan 0.000 0.413 56 I N -0.186 120.287 120.570 -0.162 0.000 2.202 56 I HA -0.304 3.866 4.170 0.000 0.000 0.242 56 I C 2.675 178.814 176.117 0.037 0.000 1.091 56 I CA 1.300 62.480 61.300 -0.200 0.000 1.368 56 I CB -0.715 37.095 38.000 -0.317 0.000 1.058 56 I HN 0.289 nan 8.210 nan 0.000 0.410 57 H N 0.473 119.688 119.070 0.242 0.000 2.352 57 H HA -0.204 4.352 4.556 0.000 0.000 0.299 57 H C 2.121 177.592 175.328 0.239 0.000 1.097 57 H CA 1.716 57.938 56.048 0.290 0.000 1.311 57 H CB -0.227 29.597 29.762 0.102 0.000 1.377 57 H HN 0.443 nan 8.280 nan 0.000 0.504 58 E N 0.394 120.720 120.200 0.210 0.000 2.077 58 E HA -0.154 4.197 4.350 0.000 0.000 0.193 58 E C 2.249 178.718 176.600 -0.218 0.000 0.989 58 E CA 0.721 57.132 56.400 0.019 0.000 0.800 58 E CB -0.024 29.704 29.700 0.047 0.000 0.746 58 E HN 0.156 nan 8.360 nan 0.000 0.452 59 L N 1.014 122.177 121.223 -0.100 0.000 2.046 59 L HA -0.146 4.194 4.340 0.000 0.000 0.208 59 L C 2.165 179.121 176.870 0.144 0.000 1.077 59 L CA 1.490 56.335 54.840 0.008 0.000 0.747 59 L CB -0.423 41.626 42.059 -0.017 0.000 0.896 59 L HN 0.214 nan 8.230 nan 0.000 0.432 60 L N -2.161 119.166 121.223 0.173 0.000 2.083 60 L HA -0.228 4.113 4.340 0.000 0.000 0.209 60 L C 2.371 179.343 176.870 0.169 0.000 1.083 60 L CA 1.463 56.431 54.840 0.213 0.000 0.752 60 L CB -0.766 41.453 42.059 0.267 0.000 0.899 60 L HN 0.517 nan 8.230 nan 0.000 0.433 61 W N 0.680 121.954 121.300 -0.044 0.000 2.379 61 W HA -0.196 4.465 4.660 0.001 0.000 0.307 61 W C 2.256 178.768 176.519 -0.010 0.000 1.200 61 W CA 1.121 58.405 57.345 -0.102 0.000 1.297 61 W CB -0.352 29.105 29.460 -0.004 0.000 1.140 61 W HN -0.029 nan 8.180 nan 0.000 0.507 62 F N 0.672 120.578 119.950 -0.073 0.000 2.095 62 F HA -0.208 4.319 4.527 0.001 0.000 0.298 62 F C 2.325 178.026 175.800 -0.165 0.000 1.104 62 F CA 1.468 59.205 58.000 -0.439 0.000 1.232 62 F CB -1.548 37.051 39.000 -0.668 0.000 0.987 62 F HN -0.141 nan 8.300 nan 0.000 0.475 63 L N -0.623 120.803 121.223 0.339 0.000 2.191 63 L HA -0.200 4.141 4.340 0.000 0.000 0.212 63 L C 2.324 179.384 176.870 0.317 0.000 1.103 63 L CA 0.870 55.994 54.840 0.474 0.000 0.769 63 L CB -0.546 41.807 42.059 0.491 0.000 0.908 63 L HN 0.141 nan 8.230 nan 0.000 0.438 64 Q N -0.289 119.574 119.800 0.105 0.000 2.378 64 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 64 Q C 1.813 177.746 176.000 -0.112 0.000 0.954 64 Q CA 0.938 56.724 55.803 -0.029 0.000 0.901 64 Q CB 0.149 28.839 28.738 -0.080 0.000 0.981 64 Q HN 0.580 nan 8.270 nan 0.000 0.483 65 G N 1.370 110.092 108.800 -0.131 0.000 2.189 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 65 G C -0.023 174.730 174.900 -0.245 0.000 0.975 65 G CA 0.494 45.495 45.100 -0.164 0.000 0.644 65 G HN 0.378 nan 8.290 nan 0.000 0.537 66 D N 0.737 120.963 120.400 -0.290 0.000 2.249 66 D HA 0.496 5.136 4.640 0.000 0.000 0.246 66 D C 1.710 177.780 176.300 -0.384 0.000 1.114 66 D CA 0.495 54.361 54.000 -0.223 0.000 0.854 66 D CB 1.012 41.765 40.800 -0.077 0.000 1.132 66 D HN 0.236 nan 8.370 nan 0.000 0.461 67 T N 0.543 114.946 114.554 -0.252 0.000 3.163 67 T HA 0.118 4.468 4.350 0.000 0.000 0.252 67 T C 0.666 175.443 174.700 0.128 0.000 1.056 67 T CA -0.612 61.347 62.100 -0.235 0.000 0.947 67 T CB -0.289 68.443 68.868 -0.227 0.000 1.016 67 T HN 0.245 nan 8.240 nan 0.000 0.554 68 N N 1.454 120.266 118.700 0.186 0.000 2.518 68 N HA 0.342 5.083 4.740 0.000 0.000 0.283 68 N C 1.102 176.805 175.510 0.322 0.000 1.119 68 N CA -0.776 52.394 53.050 0.201 0.000 0.983 68 N CB 0.738 39.302 38.487 0.128 0.000 1.139 68 N HN 0.382 nan 8.380 nan 0.000 0.465 69 I N 0.584 121.215 120.570 0.102 0.000 3.646 69 I HA 0.201 4.372 4.170 0.000 0.000 0.301 69 I C 1.429 177.387 176.117 -0.264 0.000 1.276 69 I CA -0.000 61.178 61.300 -0.203 0.000 1.254 69 I CB -0.385 37.362 38.000 -0.422 0.000 1.020 69 I HN 0.442 nan 8.210 nan 0.000 0.473 70 A N 2.141 124.955 122.820 -0.011 0.000 1.884 70 A HA -0.319 4.001 4.320 0.000 0.000 0.219 70 A C 2.293 179.899 177.584 0.036 0.000 1.197 70 A CA 2.287 54.355 52.037 0.050 0.000 0.637 70 A CB -1.267 17.799 19.000 0.111 0.000 0.827 70 A HN 0.701 nan 8.150 nan 0.000 0.450 71 Y N 0.582 120.876 120.300 -0.011 0.000 2.165 71 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 71 Y C 1.951 177.750 175.900 -0.169 0.000 1.155 71 Y CA 1.912 59.999 58.100 -0.022 0.000 1.164 71 Y CB -0.359 38.173 38.460 0.121 0.000 0.978 71 Y HN 0.230 nan 8.280 nan 0.000 0.513 72 L N -0.924 120.009 121.223 -0.484 0.000 2.046 72 L HA -0.254 4.086 4.340 0.000 0.000 0.208 72 L C 2.494 179.117 176.870 -0.412 0.000 1.077 72 L CA 1.388 55.853 54.840 -0.625 0.000 0.747 72 L CB -0.821 40.828 42.059 -0.684 0.000 0.896 72 L HN 0.285 nan 8.230 nan 0.000 0.432 73 H N 0.283 119.176 119.070 -0.296 0.000 2.353 73 H HA -0.135 4.421 4.556 0.001 0.000 0.300 73 H C 2.153 177.337 175.328 -0.240 0.000 1.090 73 H CA 1.175 57.093 56.048 -0.215 0.000 1.327 73 H CB -0.149 29.539 29.762 -0.124 0.000 1.383 73 H HN 0.387 nan 8.280 nan 0.000 0.508 74 E N 0.126 120.254 120.200 -0.120 0.000 2.209 74 E HA -0.157 4.193 4.350 0.000 0.000 0.196 74 E C 0.737 177.176 176.600 -0.268 0.000 0.993 74 E CA 1.144 57.449 56.400 -0.159 0.000 0.819 74 E CB -0.068 29.558 29.700 -0.125 0.000 0.745 74 E HN 0.508 nan 8.360 nan 0.000 0.477 75 N N 0.204 118.635 118.700 -0.448 0.000 2.234 75 N HA 0.086 4.826 4.740 0.000 0.000 0.227 75 N C -0.713 174.532 175.510 -0.442 0.000 1.151 75 N CA -0.088 52.623 53.050 -0.564 0.000 0.865 75 N CB 0.384 38.205 38.487 -1.109 0.000 1.066 75 N HN 0.082 nan 8.380 nan 0.000 0.515 76 N N 0.347 118.882 118.700 -0.276 0.000 2.725 76 N HA -0.184 4.557 4.740 0.000 0.000 0.251 76 N C -1.305 174.104 175.510 -0.169 0.000 1.031 76 N CA -0.123 52.821 53.050 -0.178 0.000 0.720 76 N CB -0.478 37.916 38.487 -0.155 0.000 0.930 76 N HN -0.076 nan 8.380 nan 0.000 0.543 77 V N 1.733 121.528 119.914 -0.198 0.000 2.347 77 V HA 0.228 4.348 4.120 0.000 0.000 0.280 77 V C 1.295 177.356 176.094 -0.054 0.000 1.021 77 V CA 0.244 62.456 62.300 -0.147 0.000 0.847 77 V CB 1.352 33.034 31.823 -0.235 0.000 0.990 77 V HN 0.440 nan 8.190 nan 0.000 0.444 78 T N 1.013 115.568 114.554 0.002 0.000 3.085 78 T HA 0.127 4.477 4.350 0.000 0.000 0.264 78 T C 1.458 176.183 174.700 0.041 0.000 1.019 78 T CA 0.313 62.443 62.100 0.050 0.000 0.910 78 T CB -0.263 68.626 68.868 0.035 0.000 1.059 78 T HN 0.612 nan 8.240 nan 0.000 0.542 79 I N -3.202 117.386 120.570 0.031 0.000 2.700 79 I HA 0.130 4.301 4.170 0.000 0.000 0.261 79 I C 1.362 177.433 176.117 -0.076 0.000 1.219 79 I CA 0.837 62.119 61.300 -0.029 0.000 1.463 79 I CB -0.455 37.514 38.000 -0.052 0.000 1.092 79 I HN 0.189 nan 8.210 nan 0.000 0.452 80 W N 1.402 122.712 121.300 0.017 0.000 3.127 80 W HA 0.205 4.866 4.660 0.000 0.000 0.344 80 W C 1.488 178.070 176.519 0.104 0.000 1.151 80 W CA -0.357 57.069 57.345 0.136 0.000 1.765 80 W CB 0.092 29.561 29.460 0.016 0.000 1.085 80 W HN 0.050 nan 8.180 nan 0.000 0.596 81 D N 0.892 121.400 120.400 0.180 0.000 2.123 81 D HA -0.243 4.398 4.640 0.000 0.000 0.196 81 D C 1.941 178.255 176.300 0.023 0.000 0.992 81 D CA 1.825 55.900 54.000 0.125 0.000 0.833 81 D CB -0.370 40.495 40.800 0.109 0.000 0.954 81 D HN 0.458 nan 8.370 nan 0.000 0.455 82 E N -0.851 119.253 120.200 -0.160 0.000 2.409 82 E HA -0.151 4.199 4.350 0.000 0.000 0.198 82 E C 1.222 177.513 176.600 -0.515 0.000 1.024 82 E CA 0.616 56.760 56.400 -0.427 0.000 0.861 82 E CB -0.473 28.806 29.700 -0.701 0.000 0.788 82 E HN 0.474 nan 8.360 nan 0.000 0.521 83 W N 1.188 122.570 121.300 0.136 0.000 2.993 83 W HA 0.451 5.112 4.660 0.001 0.000 0.290 83 W C 0.701 177.337 176.519 0.195 0.000 1.203 83 W CA -0.249 57.206 57.345 0.183 0.000 1.582 83 W CB 0.554 30.186 29.460 0.286 0.000 1.033 83 W HN -0.002 nan 8.180 nan 0.000 0.594 84 A N 1.809 124.835 122.820 0.344 0.000 2.340 84 A HA 0.353 4.673 4.320 0.000 0.000 0.268 84 A C 0.050 177.732 177.584 0.162 0.000 1.100 84 A CA -0.374 51.812 52.037 0.249 0.000 0.803 84 A CB 0.056 19.179 19.000 0.205 0.000 1.043 84 A HN 0.216 nan 8.150 nan 0.000 0.488 85 D N 0.892 121.373 120.400 0.136 0.000 2.447 85 D HA 0.245 4.885 4.640 0.000 0.000 0.265 85 D C 0.540 176.890 176.300 0.084 0.000 1.250 85 D CA -0.226 53.833 54.000 0.097 0.000 1.046 85 D CB 0.122 40.971 40.800 0.083 0.000 1.095 85 D HN 0.469 nan 8.370 nan 0.000 0.555 86 E N -0.950 119.288 120.200 0.063 0.000 2.171 86 E HA -0.154 4.196 4.350 0.000 0.000 0.197 86 E C 1.184 177.821 176.600 0.061 0.000 0.997 86 E CA 1.123 57.556 56.400 0.055 0.000 0.810 86 E CB -0.243 29.480 29.700 0.038 0.000 0.738 86 E HN 0.345 nan 8.360 nan 0.000 0.467 87 N N -0.618 118.120 118.700 0.062 0.000 2.467 87 N HA 0.016 4.756 4.740 0.000 0.000 0.184 87 N C 0.857 176.413 175.510 0.077 0.000 1.106 87 N CA 0.980 54.067 53.050 0.061 0.000 0.892 87 N CB 0.957 39.473 38.487 0.050 0.000 0.969 87 N HN 0.297 nan 8.380 nan 0.000 0.454 88 G N 0.923 109.779 108.800 0.093 0.000 2.141 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 88 G C -0.541 174.417 174.900 0.098 0.000 0.982 88 G CA -0.180 44.978 45.100 0.097 0.000 0.662 88 G HN 0.241 nan 8.290 nan 0.000 0.527 89 D N -0.448 120.010 120.400 0.097 0.000 2.225 89 D HA 0.585 5.225 4.640 0.000 0.000 0.249 89 D C 1.371 177.743 176.300 0.119 0.000 1.052 89 D CA -0.303 53.752 54.000 0.092 0.000 0.909 89 D CB 1.505 42.342 40.800 0.061 0.000 1.186 89 D HN 0.127 nan 8.370 nan 0.000 0.431 90 L N 0.703 121.990 121.223 0.106 0.000 2.858 90 L HA 0.277 4.618 4.340 0.000 0.000 0.251 90 L C 1.129 178.028 176.870 0.048 0.000 1.149 90 L CA -0.034 54.883 54.840 0.128 0.000 0.955 90 L CB 0.297 42.433 42.059 0.130 0.000 1.289 90 L HN 0.641 nan 8.230 nan 0.000 0.542 91 G N 1.566 110.370 108.800 0.006 0.000 2.728 91 G HA2 -0.180 3.780 3.960 0.000 0.000 0.294 91 G HA3 -0.180 3.780 3.960 0.000 0.000 0.294 91 G C -2.524 172.321 174.900 -0.093 0.000 1.342 91 G CA -0.520 44.557 45.100 -0.038 0.000 0.866 91 G HN -0.005 nan 8.290 nan 0.000 0.534 92 P HA 0.294 nan 4.420 nan 0.000 0.232 92 P C 1.020 178.185 177.300 -0.225 0.000 1.738 92 P CA 0.608 63.608 63.100 -0.167 0.000 0.948 92 P CB -0.545 31.054 31.700 -0.168 0.000 1.943 93 V N -2.100 117.665 119.914 -0.248 0.000 3.698 93 V HA 0.052 4.172 4.120 0.000 0.000 0.280 93 V C 1.565 177.433 176.094 -0.377 0.000 0.995 93 V CA -0.321 61.766 62.300 -0.355 0.000 1.000 93 V CB -0.998 30.631 31.823 -0.323 0.000 1.248 93 V HN 0.075 nan 8.190 nan 0.000 0.429 94 Y N 1.588 121.681 120.300 -0.346 0.000 1.924 94 Y HA -0.358 4.192 4.550 0.001 0.000 0.194 94 Y C 2.729 178.173 175.900 -0.761 0.000 1.165 94 Y CA 3.049 60.771 58.100 -0.630 0.000 0.921 94 Y CB -1.914 35.867 38.460 -1.132 0.000 0.739 94 Y HN 0.792 nan 8.280 nan 0.000 0.568 95 G N -1.095 107.333 108.800 -0.620 0.000 2.505 95 G HA2 -0.385 3.575 3.960 0.000 0.000 0.220 95 G HA3 -0.385 3.575 3.960 0.000 0.000 0.220 95 G C 1.622 176.408 174.900 -0.189 0.000 1.145 95 G CA 1.549 46.367 45.100 -0.470 0.000 0.761 95 G HN 0.409 nan 8.290 nan 0.000 0.571 96 K N -0.163 120.118 120.400 -0.198 0.000 2.057 96 K HA -0.057 4.263 4.320 0.000 0.000 0.207 96 K C 2.641 179.268 176.600 0.045 0.000 1.049 96 K CA 1.225 57.459 56.287 -0.087 0.000 0.931 96 K CB -0.103 32.321 32.500 -0.128 0.000 0.714 96 K HN 0.188 nan 8.250 nan 0.000 0.440 97 Q N -0.810 119.033 119.800 0.072 0.000 2.123 97 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 97 Q C 1.910 178.200 176.000 0.485 0.000 0.966 97 Q CA 1.149 57.112 55.803 0.267 0.000 0.845 97 Q CB -0.391 28.500 28.738 0.254 0.000 0.907 97 Q HN 0.406 nan 8.270 nan 0.000 0.439 98 W N 1.317 122.717 121.300 0.167 0.000 2.358 98 W HA -0.099 4.561 4.660 0.000 0.000 0.303 98 W C 1.976 178.590 176.519 0.159 0.000 1.208 98 W CA 0.861 58.314 57.345 0.180 0.000 1.274 98 W CB -0.157 29.421 29.460 0.196 0.000 1.138 98 W HN 0.128 nan 8.180 nan 0.000 0.515 99 R N -1.446 119.272 120.500 0.363 0.000 2.307 99 R HA 0.351 4.691 4.340 0.000 0.000 0.200 99 R C 0.507 176.906 176.300 0.165 0.000 0.893 99 R CA 0.868 57.100 56.100 0.221 0.000 1.042 99 R CB -0.050 30.320 30.300 0.116 0.000 1.059 99 R HN 0.005 nan 8.270 nan 0.000 0.530 100 A N 0.313 123.254 122.820 0.201 0.000 3.339 100 A HA 0.113 4.433 4.320 0.000 0.000 0.219 100 A C -0.984 176.795 177.584 0.324 0.000 0.974 100 A CA -0.658 51.520 52.037 0.236 0.000 1.050 100 A CB -0.170 18.904 19.000 0.122 0.000 1.271 100 A HN 0.310 nan 8.150 nan 0.000 0.565 101 W N 2.682 124.043 121.300 0.101 0.000 2.417 101 W HA 0.269 4.928 4.660 -0.000 0.000 0.332 101 W C -3.090 173.422 176.519 -0.013 0.000 1.413 101 W CA -1.401 55.974 57.345 0.051 0.000 1.299 101 W CB 0.441 29.924 29.460 0.039 0.000 1.304 101 W HN 0.247 nan 8.180 nan 0.000 0.565 102 P HA 0.086 nan 4.420 nan 0.000 0.282 102 P C -0.079 177.211 177.300 -0.017 0.000 1.262 102 P CA 0.264 63.249 63.100 -0.191 0.000 0.773 102 P CB 0.906 32.474 31.700 -0.220 0.000 0.879 103 T N 0.879 115.425 114.554 -0.013 0.000 2.912 103 T HA 0.405 4.756 4.350 0.000 0.000 0.280 103 T C -1.773 172.926 174.700 -0.003 0.000 0.989 103 T CA -2.015 60.133 62.100 0.080 0.000 0.995 103 T CB 0.427 69.325 68.868 0.051 0.000 1.077 103 T HN 0.079 nan 8.240 nan 0.000 0.531 104 P HA -0.010 nan 4.420 nan 0.000 0.220 104 P C 0.923 178.216 177.300 -0.010 0.000 1.148 104 P CA 0.762 63.863 63.100 0.003 0.000 0.803 104 P CB -0.009 31.702 31.700 0.020 0.000 0.782 105 D N -1.770 118.626 120.400 -0.008 0.000 2.319 105 D HA 0.088 4.728 4.640 0.000 0.000 0.230 105 D C 1.260 177.549 176.300 -0.019 0.000 1.094 105 D CA 0.542 54.537 54.000 -0.009 0.000 0.856 105 D CB -0.576 40.224 40.800 -0.000 0.000 0.915 105 D HN 0.229 nan 8.370 nan 0.000 0.517 106 G N 0.590 109.360 108.800 -0.049 0.000 2.176 106 G HA2 -0.284 3.677 3.960 0.000 0.000 0.232 106 G HA3 -0.284 3.677 3.960 0.000 0.000 0.232 106 G C 0.350 175.193 174.900 -0.094 0.000 0.986 106 G CA -0.231 44.835 45.100 -0.057 0.000 0.643 106 G HN 0.423 nan 8.290 nan 0.000 0.522 107 R N -0.481 119.952 120.500 -0.112 0.000 2.546 107 R HA 0.678 5.019 4.340 0.000 0.000 0.266 107 R C -0.526 175.609 176.300 -0.275 0.000 1.086 107 R CA -0.510 55.546 56.100 -0.073 0.000 1.160 107 R CB 0.472 30.770 30.300 -0.004 0.000 1.138 107 R HN 0.439 nan 8.270 nan 0.000 0.567 108 H N 0.465 119.576 119.070 0.069 0.000 2.727 108 H HA 0.293 4.850 4.556 0.001 0.000 0.330 108 H C -0.704 174.682 175.328 0.097 0.000 0.986 108 H CA -0.525 55.578 56.048 0.093 0.000 1.251 108 H CB 1.005 30.800 29.762 0.055 0.000 1.493 108 H HN 0.168 nan 8.280 nan 0.000 0.515 109 I N 2.390 123.084 120.570 0.207 0.000 2.325 109 I HA 0.042 4.212 4.170 0.000 0.000 0.291 109 I C 0.450 176.657 176.117 0.150 0.000 1.019 109 I CA -0.483 60.898 61.300 0.134 0.000 1.302 109 I CB 0.806 38.829 38.000 0.038 0.000 1.401 109 I HN 0.659 nan 8.210 nan 0.000 0.485 110 D N 6.482 126.948 120.400 0.111 0.000 2.422 110 D HA 0.120 4.760 4.640 0.000 0.000 0.227 110 D C 0.993 177.353 176.300 0.100 0.000 1.190 110 D CA -0.025 54.050 54.000 0.125 0.000 0.905 110 D CB 0.761 41.627 40.800 0.109 0.000 1.034 110 D HN 0.462 nan 8.370 nan 0.000 0.507 111 Q N 2.709 122.567 119.800 0.097 0.000 2.230 111 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 111 Q C 1.654 177.660 176.000 0.010 0.000 0.963 111 Q CA 0.547 56.351 55.803 0.002 0.000 0.866 111 Q CB 0.562 29.263 28.738 -0.063 0.000 0.931 111 Q HN 0.586 nan 8.270 nan 0.000 0.452 112 I N 0.464 121.107 120.570 0.121 0.000 2.202 112 I HA -0.194 3.976 4.170 0.000 0.000 0.242 112 I C 2.111 178.291 176.117 0.105 0.000 1.091 112 I CA 1.467 62.846 61.300 0.131 0.000 1.368 112 I CB -1.298 36.901 38.000 0.332 0.000 1.058 112 I HN 0.161 nan 8.210 nan 0.000 0.410 113 T N 0.690 115.368 114.554 0.207 0.000 2.788 113 T HA -0.138 4.213 4.350 0.000 0.000 0.268 113 T C 1.909 176.637 174.700 0.047 0.000 1.044 113 T CA 1.906 64.098 62.100 0.154 0.000 1.139 113 T CB -0.275 68.722 68.868 0.215 0.000 0.867 113 T HN 0.343 nan 8.240 nan 0.000 0.454 114 T N 1.756 116.326 114.554 0.027 0.000 2.684 114 T HA -0.091 4.259 4.350 0.000 0.000 0.267 114 T C 2.137 176.809 174.700 -0.047 0.000 1.036 114 T CA 1.001 63.090 62.100 -0.018 0.000 1.148 114 T CB -0.565 68.278 68.868 -0.042 0.000 0.863 114 T HN 0.141 nan 8.240 nan 0.000 0.436 115 V N 1.324 121.198 119.914 -0.066 0.000 2.343 115 V HA -0.107 4.013 4.120 0.000 0.000 0.247 115 V C 2.457 178.469 176.094 -0.136 0.000 1.051 115 V CA 1.430 63.669 62.300 -0.102 0.000 1.036 115 V CB -0.586 31.163 31.823 -0.123 0.000 0.654 115 V HN 0.442 nan 8.190 nan 0.000 0.451 116 L N -0.216 120.931 121.223 -0.126 0.000 2.093 116 L HA -0.180 4.160 4.340 0.000 0.000 0.208 116 L C 2.229 179.050 176.870 -0.082 0.000 1.085 116 L CA 1.830 56.593 54.840 -0.128 0.000 0.755 116 L CB -0.725 41.264 42.059 -0.117 0.000 0.904 116 L HN 0.456 nan 8.230 nan 0.000 0.435 117 N N -0.667 118.002 118.700 -0.052 0.000 2.120 117 N HA -0.219 4.522 4.740 0.000 0.000 0.188 117 N C 1.835 177.319 175.510 -0.044 0.000 1.024 117 N CA 0.995 54.023 53.050 -0.036 0.000 0.852 117 N CB -0.033 38.442 38.487 -0.020 0.000 1.003 117 N HN 0.424 nan 8.380 nan 0.000 0.424 118 Q N 0.695 120.463 119.800 -0.052 0.000 2.079 118 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 118 Q C 2.128 178.095 176.000 -0.055 0.000 0.974 118 Q CA 0.928 56.702 55.803 -0.048 0.000 0.840 118 Q CB -0.067 28.644 28.738 -0.045 0.000 0.898 118 Q HN 0.408 nan 8.270 nan 0.000 0.430 119 L N 0.739 121.915 121.223 -0.078 0.000 2.131 119 L HA -0.185 4.155 4.340 0.000 0.000 0.210 119 L C 2.535 179.365 176.870 -0.067 0.000 1.092 119 L CA 1.109 55.899 54.840 -0.084 0.000 0.759 119 L CB -0.331 41.647 42.059 -0.134 0.000 0.903 119 L HN 0.183 nan 8.230 nan 0.000 0.435 120 K N -0.043 120.320 120.400 -0.061 0.000 2.076 120 K HA -0.084 4.237 4.320 0.000 0.000 0.204 120 K C 1.544 178.121 176.600 -0.037 0.000 1.051 120 K CA 1.169 57.428 56.287 -0.046 0.000 0.949 120 K CB 0.194 32.670 32.500 -0.041 0.000 0.726 120 K HN 0.305 nan 8.250 nan 0.000 0.443 121 N N 0.196 118.875 118.700 -0.035 0.000 2.368 121 N HA -0.047 4.694 4.740 0.000 0.000 0.178 121 N C -0.405 175.088 175.510 -0.030 0.000 1.076 121 N CA 0.584 53.616 53.050 -0.029 0.000 0.889 121 N CB 0.674 39.146 38.487 -0.024 0.000 1.040 121 N HN 0.175 nan 8.380 nan 0.000 0.463 122 D N 0.266 120.645 120.400 -0.034 0.000 2.968 122 D HA 0.161 4.801 4.640 0.000 0.000 0.301 122 D C -1.916 174.360 176.300 -0.040 0.000 1.226 122 D CA -1.423 52.556 54.000 -0.034 0.000 0.746 122 D CB 0.876 41.659 40.800 -0.028 0.000 1.278 122 D HN -0.086 nan 8.370 nan 0.000 0.544 123 P HA -0.107 nan 4.420 nan 0.000 0.218 123 P C 0.392 177.641 177.300 -0.085 0.000 1.146 123 P CA 0.898 63.960 63.100 -0.063 0.000 0.813 123 P CB 0.467 32.127 31.700 -0.068 0.000 0.778 124 D N -0.465 119.889 120.400 -0.078 0.000 2.340 124 D HA 0.008 4.648 4.640 0.000 0.000 0.220 124 D C 0.779 177.050 176.300 -0.049 0.000 1.039 124 D CA 0.291 54.237 54.000 -0.091 0.000 0.866 124 D CB -0.117 40.639 40.800 -0.074 0.000 0.913 124 D HN 0.132 nan 8.370 nan 0.000 0.523 125 S N 0.412 116.095 115.700 -0.029 0.000 2.558 125 S HA 0.002 4.472 4.470 0.000 0.000 0.288 125 S C 1.045 175.659 174.600 0.024 0.000 1.318 125 S CA -0.121 58.076 58.200 -0.005 0.000 1.056 125 S CB 0.626 63.821 63.200 -0.008 0.000 0.853 125 S HN 0.089 nan 8.310 nan 0.000 0.505 126 R N 2.084 122.605 120.500 0.034 0.000 2.426 126 R HA 0.196 4.536 4.340 0.000 0.000 0.263 126 R C 0.690 177.023 176.300 0.054 0.000 0.961 126 R CA 0.016 56.155 56.100 0.065 0.000 1.086 126 R CB 0.081 30.416 30.300 0.059 0.000 1.186 126 R HN 0.663 nan 8.270 nan 0.000 0.537 127 R N -0.054 120.465 120.500 0.031 0.000 2.661 127 R HA 0.269 4.609 4.340 0.000 0.000 0.429 127 R C -0.630 175.659 176.300 -0.020 0.000 1.044 127 R CA -0.328 55.777 56.100 0.007 0.000 1.065 127 R CB 0.041 30.335 30.300 -0.009 0.000 1.377 127 R HN 0.042 nan 8.270 nan 0.000 0.600 128 I N 2.425 123.005 120.570 0.017 0.000 2.243 128 I HA 0.275 4.445 4.170 0.000 0.000 0.297 128 I C -0.268 175.845 176.117 -0.008 0.000 1.161 128 I CA -0.089 61.231 61.300 0.032 0.000 1.298 128 I CB 0.141 38.214 38.000 0.121 0.000 1.475 128 I HN 0.246 nan 8.210 nan 0.000 0.561 129 I N 5.198 125.666 120.570 -0.170 0.000 2.689 129 I HA 0.498 4.668 4.170 0.000 0.000 0.299 129 I C -0.666 175.102 176.117 -0.583 0.000 1.059 129 I CA -0.958 60.075 61.300 -0.446 0.000 1.055 129 I CB 2.863 40.548 38.000 -0.525 0.000 1.243 129 I HN -0.010 nan 8.210 nan 0.000 0.425 130 V N 3.345 122.681 119.914 -0.962 0.000 2.531 130 V HA 0.453 4.574 4.120 0.000 0.000 0.301 130 V C -0.477 175.107 176.094 -0.850 0.000 1.034 130 V CA -0.452 61.278 62.300 -0.949 0.000 0.865 130 V CB 1.806 32.734 31.823 -1.490 0.000 0.995 130 V HN 0.742 nan 8.190 nan 0.000 0.424 131 S N 3.054 118.545 115.700 -0.349 0.000 2.500 131 S HA 0.760 5.230 4.470 0.000 0.000 0.301 131 S C 0.582 175.463 174.600 0.468 0.000 1.092 131 S CA 0.264 58.519 58.200 0.091 0.000 1.030 131 S CB 1.953 65.300 63.200 0.246 0.000 1.031 131 S HN 0.997 nan 8.310 nan 0.000 0.483 132 A N 4.124 127.299 122.820 0.592 0.000 2.390 132 A HA 0.259 4.579 4.320 0.000 0.000 0.232 132 A C 0.538 178.357 177.584 0.391 0.000 1.233 132 A CA -0.451 51.910 52.037 0.539 0.000 0.907 132 A CB -0.013 19.320 19.000 0.555 0.000 0.967 132 A HN 0.865 nan 8.150 nan 0.000 0.512 133 W N 2.251 123.762 121.300 0.351 0.000 1.606 133 W HA 0.196 4.856 4.660 0.000 0.000 0.455 133 W C -0.335 176.298 176.519 0.189 0.000 0.711 133 W CA -0.363 57.115 57.345 0.222 0.000 1.876 133 W CB -0.490 29.104 29.460 0.224 0.000 1.776 133 W HN 0.405 nan 8.180 nan 0.000 0.229 134 N N 2.454 120.945 118.700 -0.348 0.000 2.521 134 N HA 0.070 4.810 4.740 0.000 0.000 0.236 134 N C 1.086 176.268 175.510 -0.548 0.000 1.067 134 N CA -0.310 52.346 53.050 -0.657 0.000 0.939 134 N CB 0.916 38.696 38.487 -1.178 0.000 1.201 134 N HN 0.017 nan 8.380 nan 0.000 0.511 135 V N 3.078 122.793 119.914 -0.330 0.000 2.317 135 V HA -0.239 3.882 4.120 0.000 0.000 0.251 135 V C 2.269 178.221 176.094 -0.237 0.000 1.065 135 V CA 2.264 64.408 62.300 -0.260 0.000 1.049 135 V CB -0.766 31.057 31.823 -0.001 0.000 0.651 135 V HN 0.827 nan 8.190 nan 0.000 0.450 136 G N -1.276 107.394 108.800 -0.217 0.000 2.679 136 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 136 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 136 G C 1.228 175.992 174.900 -0.227 0.000 1.137 136 G CA 0.382 45.371 45.100 -0.185 0.000 0.787 136 G HN 0.591 nan 8.290 nan 0.000 0.534 137 E N -0.505 119.505 120.200 -0.316 0.000 2.562 137 E HA 0.210 4.560 4.350 0.000 0.000 0.214 137 E C 2.023 178.447 176.600 -0.294 0.000 0.979 137 E CA -0.334 55.889 56.400 -0.294 0.000 1.002 137 E CB 0.365 29.854 29.700 -0.351 0.000 1.048 137 E HN 0.337 nan 8.360 nan 0.000 0.488 138 L N 1.405 122.422 121.223 -0.343 0.000 2.043 138 L HA -0.229 4.112 4.340 0.000 0.000 0.212 138 L C 1.821 178.562 176.870 -0.215 0.000 1.075 138 L CA 1.317 55.946 54.840 -0.352 0.000 0.752 138 L CB -0.369 41.443 42.059 -0.412 0.000 0.891 138 L HN 0.066 nan 8.230 nan 0.000 0.432 139 D N -0.104 120.202 120.400 -0.157 0.000 2.263 139 D HA -0.139 4.501 4.640 0.000 0.000 0.208 139 D C 1.978 178.230 176.300 -0.081 0.000 0.971 139 D CA 0.960 54.902 54.000 -0.096 0.000 0.867 139 D CB -0.013 40.744 40.800 -0.072 0.000 0.929 139 D HN 0.271 nan 8.370 nan 0.000 0.492 140 K N -0.083 120.254 120.400 -0.105 0.000 2.379 140 K HA 0.152 4.473 4.320 0.000 0.000 0.194 140 K C 1.021 177.575 176.600 -0.076 0.000 1.031 140 K CA -0.025 56.214 56.287 -0.080 0.000 1.037 140 K CB 0.345 32.790 32.500 -0.092 0.000 0.824 140 K HN 0.242 nan 8.250 nan 0.000 0.516 141 M N 0.061 119.593 119.600 -0.113 0.000 2.233 141 M HA 0.113 4.594 4.480 0.000 0.000 0.350 141 M C 1.407 177.685 176.300 -0.037 0.000 1.176 141 M CA -0.189 55.048 55.300 -0.106 0.000 1.150 141 M CB 1.269 33.755 32.600 -0.190 0.000 1.530 141 M HN -0.026 nan 8.290 nan 0.000 0.459 142 A N 3.445 126.282 122.820 0.028 0.000 1.972 142 A HA 0.060 4.380 4.320 0.000 0.000 0.219 142 A C 0.458 178.056 177.584 0.022 0.000 1.169 142 A CA 1.343 53.453 52.037 0.122 0.000 0.635 142 A CB -0.447 18.720 19.000 0.279 0.000 0.810 142 A HN 0.698 nan 8.150 nan 0.000 0.446 143 L N -5.868 115.306 121.223 -0.081 0.000 2.506 143 L HA 0.832 5.172 4.340 0.000 0.000 0.257 143 L C -0.323 176.448 176.870 -0.166 0.000 0.964 143 L CA -1.008 53.716 54.840 -0.193 0.000 0.836 143 L CB 1.071 42.855 42.059 -0.459 0.000 1.384 143 L HN 0.128 nan 8.230 nan 0.000 0.410 144 A N 1.431 124.180 122.820 -0.118 0.000 2.440 144 A HA 0.741 5.061 4.320 0.000 0.000 0.251 144 A C -2.291 175.281 177.584 -0.020 0.000 1.089 144 A CA -1.204 50.766 52.037 -0.112 0.000 0.779 144 A CB -0.634 18.384 19.000 0.031 0.000 1.022 144 A HN 0.685 nan 8.150 nan 0.000 0.492 145 P HA 0.018 nan 4.420 nan 0.000 0.262 145 P C 0.535 178.047 177.300 0.354 0.000 1.182 145 P CA -0.117 62.965 63.100 -0.029 0.000 0.761 145 P CB 0.538 32.271 31.700 0.054 0.000 0.795 146 C N 4.008 123.544 119.300 0.392 0.000 2.602 146 C HA 0.012 4.472 4.460 0.000 0.000 0.282 146 C C 1.020 176.291 174.990 0.467 0.000 1.313 146 C CA 0.292 59.559 59.018 0.415 0.000 1.699 146 C CB -1.068 26.938 27.740 0.443 0.000 2.124 146 C HN 0.582 nan 8.230 nan 0.000 0.509 147 H N 0.260 119.667 119.070 0.561 0.000 3.008 147 H HA 0.520 5.076 4.556 0.001 0.000 0.268 147 H C 0.751 176.471 175.328 0.653 0.000 1.323 147 H CA 0.278 56.605 56.048 0.465 0.000 1.401 147 H CB 0.154 30.173 29.762 0.429 0.000 1.556 147 H HN 0.425 nan 8.280 nan 0.000 0.502 148 A N 3.668 126.844 122.820 0.592 0.000 1.975 148 A HA 0.110 4.430 4.320 0.000 0.000 0.215 148 A C 0.212 178.220 177.584 0.707 0.000 1.170 148 A CA 0.498 52.914 52.037 0.632 0.000 0.656 148 A CB 0.161 19.448 19.000 0.477 0.000 0.821 148 A HN 0.572 nan 8.150 nan 0.000 0.449 149 F N -0.447 119.762 119.950 0.433 0.000 2.639 149 F HA 0.509 5.036 4.527 0.000 0.000 0.320 149 F C -1.908 174.076 175.800 0.307 0.000 1.128 149 F CA -2.284 55.891 58.000 0.292 0.000 1.037 149 F CB 0.935 40.014 39.000 0.131 0.000 1.288 149 F HN 0.164 nan 8.300 nan 0.000 0.463 150 F N 2.962 122.847 119.950 -0.109 0.000 2.599 150 F HA 0.762 5.290 4.527 0.001 0.000 0.311 150 F C -1.393 174.176 175.800 -0.385 0.000 1.076 150 F CA -0.998 56.914 58.000 -0.147 0.000 0.937 150 F CB 1.770 40.678 39.000 -0.153 0.000 1.282 150 F HN 0.677 nan 8.300 nan 0.000 0.460 151 Q N 1.762 121.474 119.800 -0.145 0.000 2.372 151 Q HA 0.584 4.925 4.340 0.000 0.000 0.273 151 Q C -2.177 173.690 176.000 -0.222 0.000 1.078 151 Q CA -0.632 55.060 55.803 -0.184 0.000 0.806 151 Q CB 2.210 30.959 28.738 0.020 0.000 1.332 151 Q HN 0.709 nan 8.270 nan 0.000 0.435 152 F N 2.020 122.033 119.950 0.106 0.000 2.440 152 F HA 0.572 5.099 4.527 0.000 0.000 0.328 152 F C -0.609 175.312 175.800 0.202 0.000 1.070 152 F CA -0.440 57.653 58.000 0.154 0.000 1.011 152 F CB 1.303 40.363 39.000 0.100 0.000 1.226 152 F HN 0.531 nan 8.300 nan 0.000 0.491 153 Y N 0.504 120.952 120.300 0.247 0.000 2.519 153 Y HA 0.677 5.227 4.550 0.000 0.000 0.336 153 Y C -2.026 173.947 175.900 0.120 0.000 1.089 153 Y CA -1.095 57.087 58.100 0.136 0.000 1.025 153 Y CB 1.572 40.085 38.460 0.089 0.000 1.318 153 Y HN 0.338 nan 8.280 nan 0.000 0.452 154 V N 4.569 124.273 119.914 -0.350 0.000 2.531 154 V HA 0.959 5.079 4.120 0.000 0.000 0.301 154 V C -0.803 175.023 176.094 -0.447 0.000 1.034 154 V CA -0.226 61.927 62.300 -0.244 0.000 0.865 154 V CB 1.236 32.977 31.823 -0.137 0.000 0.995 154 V HN 0.989 nan 8.190 nan 0.000 0.424 155 A N 2.726 125.434 122.820 -0.187 0.000 2.488 155 A HA 0.697 5.017 4.320 0.000 0.000 0.295 155 A C -0.316 177.266 177.584 -0.004 0.000 1.045 155 A CA -0.458 51.514 52.037 -0.108 0.000 0.703 155 A CB 1.097 20.113 19.000 0.027 0.000 1.271 155 A HN 0.860 nan 8.150 nan 0.000 0.400 156 D N 1.451 121.845 120.400 -0.010 0.000 2.708 156 D HA -0.203 4.438 4.640 0.000 0.000 0.236 156 D C 1.112 177.418 176.300 0.009 0.000 1.146 156 D CA 2.623 56.628 54.000 0.008 0.000 0.662 156 D CB -1.249 39.568 40.800 0.028 0.000 1.059 156 D HN 2.221 nan 8.370 nan 0.000 0.428 157 G N -0.336 108.461 108.800 -0.005 0.000 2.153 157 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 157 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 157 G C 0.182 175.089 174.900 0.012 0.000 0.994 157 G CA 0.932 46.031 45.100 -0.001 0.000 0.698 157 G HN 0.492 nan 8.290 nan 0.000 0.521 158 K N -0.721 119.694 120.400 0.026 0.000 2.324 158 K HA 0.659 4.979 4.320 0.000 0.000 0.253 158 K C -0.680 175.966 176.600 0.077 0.000 0.932 158 K CA -1.099 55.219 56.287 0.051 0.000 0.799 158 K CB 2.283 34.825 32.500 0.070 0.000 1.154 158 K HN 0.094 nan 8.250 nan 0.000 0.425 159 L N 1.834 123.109 121.223 0.085 0.000 2.264 159 L HA 0.356 4.697 4.340 0.000 0.000 0.289 159 L C -0.814 176.185 176.870 0.216 0.000 1.044 159 L CA 0.437 55.362 54.840 0.143 0.000 0.807 159 L CB 1.316 43.438 42.059 0.104 0.000 1.192 159 L HN 0.512 nan 8.230 nan 0.000 0.425 160 S N 3.442 119.325 115.700 0.305 0.000 2.664 160 S HA 0.746 5.216 4.470 0.000 0.000 0.304 160 S C -1.302 173.493 174.600 0.325 0.000 1.099 160 S CA -0.592 57.783 58.200 0.292 0.000 1.003 160 S CB 1.671 65.026 63.200 0.259 0.000 1.092 160 S HN 0.843 nan 8.310 nan 0.000 0.525 161 C N 1.862 121.304 119.300 0.236 0.000 2.782 161 C HA 0.671 5.131 4.460 0.000 0.000 0.328 161 C C -1.403 173.633 174.990 0.076 0.000 1.145 161 C CA -0.348 58.721 59.018 0.084 0.000 1.358 161 C CB 1.051 28.826 27.740 0.058 0.000 1.841 161 C HN 0.976 nan 8.230 nan 0.000 0.477 162 Q N 3.648 123.431 119.800 -0.029 0.000 2.340 162 Q HA 0.735 5.076 4.340 0.000 0.000 0.268 162 Q C -1.647 174.343 176.000 -0.016 0.000 1.031 162 Q CA -0.631 55.121 55.803 -0.085 0.000 0.804 162 Q CB 1.826 30.514 28.738 -0.083 0.000 1.286 162 Q HN 0.807 nan 8.270 nan 0.000 0.448 163 L N 4.076 125.229 121.223 -0.117 0.000 2.329 163 L HA 0.504 4.844 4.340 0.000 0.000 0.279 163 L C -1.964 174.803 176.870 -0.173 0.000 1.014 163 L CA -0.515 54.271 54.840 -0.091 0.000 0.814 163 L CB 1.505 43.404 42.059 -0.266 0.000 1.257 163 L HN 0.718 nan 8.230 nan 0.000 0.424 164 Y N 3.557 123.801 120.300 -0.095 0.000 2.342 164 Y HA 0.537 5.088 4.550 0.001 0.000 0.338 164 Y C -0.576 175.237 175.900 -0.145 0.000 0.965 164 Y CA -0.290 57.687 58.100 -0.205 0.000 1.159 164 Y CB 1.225 39.599 38.460 -0.143 0.000 1.157 164 Y HN 0.755 nan 8.280 nan 0.000 0.486 165 Q N 5.897 125.290 119.800 -0.679 0.000 2.372 165 Q HA 0.275 4.615 4.340 0.000 0.000 0.259 165 Q C 0.809 176.594 176.000 -0.358 0.000 0.993 165 Q CA -0.580 55.056 55.803 -0.279 0.000 0.854 165 Q CB 0.828 29.461 28.738 -0.174 0.000 1.231 165 Q HN 0.881 nan 8.270 nan 0.000 0.462 166 R N 1.515 122.016 120.500 0.002 0.000 2.115 166 R HA 0.058 4.398 4.340 0.000 0.000 0.230 166 R C 0.144 176.517 176.300 0.121 0.000 1.111 166 R CA 0.954 57.111 56.100 0.094 0.000 0.976 166 R CB 0.196 30.579 30.300 0.139 0.000 0.870 166 R HN 0.359 nan 8.270 nan 0.000 0.445 167 S N -0.820 114.983 115.700 0.172 0.000 2.546 167 S HA 0.475 4.945 4.470 0.000 0.000 0.272 167 S C -1.748 172.996 174.600 0.241 0.000 1.140 167 S CA -0.765 57.587 58.200 0.252 0.000 0.920 167 S CB 2.009 65.393 63.200 0.307 0.000 1.083 167 S HN 0.364 nan 8.310 nan 0.000 0.476 168 C N 4.367 123.738 119.300 0.119 0.000 2.607 168 C HA 0.564 5.025 4.460 0.000 0.000 0.350 168 C C -1.209 173.545 174.990 -0.393 0.000 1.101 168 C CA -0.631 58.410 59.018 0.040 0.000 1.282 168 C CB 0.960 28.873 27.740 0.289 0.000 1.825 168 C HN 0.962 nan 8.230 nan 0.000 0.460 169 D N 4.349 124.692 120.400 -0.094 0.000 2.393 169 D HA 0.157 4.797 4.640 0.000 0.000 0.232 169 D C 1.163 177.516 176.300 0.088 0.000 1.192 169 D CA 0.126 54.145 54.000 0.031 0.000 0.882 169 D CB 1.480 42.520 40.800 0.401 0.000 1.038 169 D HN 0.487 nan 8.370 nan 0.000 0.499 170 V N 4.726 124.653 119.914 0.021 0.000 2.392 170 V HA -0.230 3.890 4.120 0.000 0.000 0.249 170 V C 1.957 178.177 176.094 0.209 0.000 1.059 170 V CA 1.375 63.709 62.300 0.057 0.000 1.051 170 V CB -0.700 31.087 31.823 -0.059 0.000 0.658 170 V HN 0.538 nan 8.190 nan 0.000 0.455 171 F N -0.425 119.618 119.950 0.154 0.000 2.094 171 F HA -0.003 4.524 4.527 0.000 0.000 0.291 171 F C 2.022 177.904 175.800 0.137 0.000 1.109 171 F CA 1.608 59.708 58.000 0.166 0.000 1.221 171 F CB 0.006 39.078 39.000 0.120 0.000 1.014 171 F HN -0.044 nan 8.300 nan 0.000 0.473 172 L N -0.911 120.512 121.223 0.332 0.000 2.084 172 L HA 0.042 4.383 4.340 0.000 0.000 0.202 172 L C 2.612 179.552 176.870 0.116 0.000 1.074 172 L CA 1.307 56.265 54.840 0.197 0.000 0.757 172 L CB -1.191 41.024 42.059 0.260 0.000 0.918 172 L HN 0.289 nan 8.230 nan 0.000 0.444 173 G N -0.569 108.318 108.800 0.145 0.000 2.426 173 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 173 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 173 G C 1.493 176.463 174.900 0.116 0.000 1.156 173 G CA 0.102 45.269 45.100 0.113 0.000 0.802 173 G HN 0.107 nan 8.290 nan 0.000 0.534 174 L N 1.860 123.127 121.223 0.073 0.000 1.990 174 L HA -0.006 4.335 4.340 0.000 0.000 0.213 174 L C 0.028 176.819 176.870 -0.131 0.000 1.072 174 L CA 2.105 56.929 54.840 -0.027 0.000 0.755 174 L CB -1.127 40.904 42.059 -0.046 0.000 0.889 174 L HN 0.091 nan 8.230 nan 0.000 0.432 175 P HA -0.217 nan 4.420 nan 0.000 0.215 175 P C 1.698 178.901 177.300 -0.160 0.000 1.153 175 P CA 1.468 64.355 63.100 -0.355 0.000 0.853 175 P CB -0.228 31.226 31.700 -0.411 0.000 0.788 176 F N 0.740 120.593 119.950 -0.161 0.000 2.075 176 F HA -0.175 4.352 4.527 0.000 0.000 0.297 176 F C 1.831 177.590 175.800 -0.069 0.000 1.113 176 F CA 1.724 59.670 58.000 -0.090 0.000 1.218 176 F CB -1.146 37.840 39.000 -0.023 0.000 0.984 176 F HN -0.119 nan 8.300 nan 0.000 0.472 177 N N 0.342 119.246 118.700 0.340 0.000 2.069 177 N HA -0.210 4.531 4.740 0.000 0.000 0.191 177 N C 1.996 177.597 175.510 0.152 0.000 1.031 177 N CA 1.695 54.919 53.050 0.290 0.000 0.852 177 N CB -0.246 38.432 38.487 0.319 0.000 1.018 177 N HN 0.290 nan 8.380 nan 0.000 0.423 178 I N 1.177 121.738 120.570 -0.016 0.000 2.179 178 I HA -0.255 3.916 4.170 0.000 0.000 0.242 178 I C 2.531 178.395 176.117 -0.422 0.000 1.088 178 I CA 0.878 62.070 61.300 -0.179 0.000 1.357 178 I CB -0.394 37.370 38.000 -0.394 0.000 1.051 178 I HN 0.172 nan 8.210 nan 0.000 0.409 179 A N -0.236 122.354 122.820 -0.384 0.000 1.902 179 A HA -0.241 4.079 4.320 0.000 0.000 0.217 179 A C 2.489 179.916 177.584 -0.261 0.000 1.181 179 A CA 2.194 53.998 52.037 -0.389 0.000 0.623 179 A CB -0.827 18.005 19.000 -0.279 0.000 0.818 179 A HN 0.401 nan 8.150 nan 0.000 0.443 180 S N -1.590 113.964 115.700 -0.244 0.000 2.353 180 S HA -0.207 4.264 4.470 0.000 0.000 0.222 180 S C 1.906 176.304 174.600 -0.337 0.000 1.035 180 S CA 1.816 59.873 58.200 -0.238 0.000 1.025 180 S CB -0.535 62.604 63.200 -0.101 0.000 0.902 180 S HN 0.620 nan 8.310 nan 0.000 0.440 181 Y N 1.411 121.482 120.300 -0.381 0.000 2.314 181 Y HA 0.122 4.672 4.550 0.000 0.000 0.293 181 Y C 2.610 178.153 175.900 -0.594 0.000 1.129 181 Y CA 0.733 58.511 58.100 -0.538 0.000 1.201 181 Y CB -0.547 37.451 38.460 -0.771 0.000 0.999 181 Y HN 0.382 nan 8.280 nan 0.000 0.541 182 A N 0.043 122.528 122.820 -0.558 0.000 1.902 182 A HA -0.153 4.167 4.320 0.000 0.000 0.217 182 A C 2.185 179.834 177.584 0.109 0.000 1.181 182 A CA 1.420 53.252 52.037 -0.341 0.000 0.623 182 A CB -0.987 17.592 19.000 -0.701 0.000 0.818 182 A HN 0.469 nan 8.150 nan 0.000 0.443 183 L N -1.175 120.100 121.223 0.087 0.000 2.017 183 L HA -0.181 4.159 4.340 0.000 0.000 0.208 183 L C 2.564 179.412 176.870 -0.037 0.000 1.073 183 L CA 1.250 56.100 54.840 0.017 0.000 0.745 183 L CB -0.548 41.352 42.059 -0.266 0.000 0.894 183 L HN 0.459 nan 8.230 nan 0.000 0.432 184 L N -0.459 120.700 121.223 -0.106 0.000 2.042 184 L HA -0.174 4.167 4.340 0.000 0.000 0.210 184 L C 2.392 179.292 176.870 0.051 0.000 1.076 184 L CA 1.632 56.434 54.840 -0.064 0.000 0.749 184 L CB -0.400 41.583 42.059 -0.127 0.000 0.893 184 L HN -0.067 nan 8.230 nan 0.000 0.432 185 V N -0.481 119.495 119.914 0.104 0.000 2.332 185 V HA -0.344 3.776 4.120 0.000 0.000 0.248 185 V C 2.571 178.707 176.094 0.069 0.000 1.055 185 V CA 2.031 64.429 62.300 0.162 0.000 1.038 185 V CB -1.008 30.904 31.823 0.149 0.000 0.651 185 V HN 0.570 nan 8.190 nan 0.000 0.450 186 H N -0.740 118.370 119.070 0.067 0.000 2.352 186 H HA -0.131 4.425 4.556 0.000 0.000 0.299 186 H C 2.383 177.729 175.328 0.030 0.000 1.097 186 H CA 2.128 58.217 56.048 0.069 0.000 1.311 186 H CB -0.080 29.737 29.762 0.092 0.000 1.377 186 H HN 0.391 nan 8.280 nan 0.000 0.504 187 M N -0.511 119.131 119.600 0.071 0.000 2.099 187 M HA -0.159 4.321 4.480 0.000 0.000 0.262 187 M C 2.447 178.720 176.300 -0.044 0.000 1.067 187 M CA 1.248 56.479 55.300 -0.114 0.000 1.124 187 M CB -0.054 32.292 32.600 -0.424 0.000 1.353 187 M HN 0.131 nan 8.290 nan 0.000 0.410 188 M N 0.040 119.606 119.600 -0.057 0.000 2.117 188 M HA -0.090 4.390 4.480 0.000 0.000 0.262 188 M C 2.519 178.778 176.300 -0.069 0.000 1.065 188 M CA 1.747 56.982 55.300 -0.108 0.000 1.114 188 M CB -1.372 31.092 32.600 -0.227 0.000 1.361 188 M HN 0.357 nan 8.290 nan 0.000 0.408 189 A N -0.315 122.490 122.820 -0.026 0.000 1.902 189 A HA -0.222 4.098 4.320 0.000 0.000 0.217 189 A C 2.154 179.747 177.584 0.015 0.000 1.181 189 A CA 1.827 53.857 52.037 -0.012 0.000 0.623 189 A CB -0.823 18.167 19.000 -0.017 0.000 0.818 189 A HN 0.608 nan 8.150 nan 0.000 0.443 190 Q N -1.148 118.686 119.800 0.057 0.000 2.084 190 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 190 Q C 2.117 178.154 176.000 0.062 0.000 0.978 190 Q CA 1.463 57.316 55.803 0.084 0.000 0.844 190 Q CB -0.113 28.720 28.738 0.159 0.000 0.898 190 Q HN 0.604 nan 8.270 nan 0.000 0.426 191 Q N -0.725 119.115 119.800 0.065 0.000 2.224 191 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 191 Q C 1.706 177.697 176.000 -0.014 0.000 0.970 191 Q CA 0.925 56.746 55.803 0.029 0.000 0.865 191 Q CB -0.019 28.730 28.738 0.019 0.000 0.922 191 Q HN 0.445 nan 8.270 nan 0.000 0.445 192 C N 0.916 120.199 119.300 -0.027 0.000 2.754 192 C HA 0.112 4.572 4.460 0.000 0.000 0.276 192 C C 0.054 175.030 174.990 -0.023 0.000 1.264 192 C CA -0.693 58.301 59.018 -0.039 0.000 1.700 192 C CB -0.624 27.077 27.740 -0.066 0.000 1.885 192 C HN 0.447 nan 8.230 nan 0.000 0.607 193 D N 1.078 121.473 120.400 -0.009 0.000 2.699 193 D HA -0.147 4.494 4.640 0.000 0.000 0.239 193 D C -0.359 175.939 176.300 -0.003 0.000 1.136 193 D CA 0.907 54.906 54.000 -0.003 0.000 0.668 193 D CB -0.957 39.838 40.800 -0.008 0.000 1.060 193 D HN 0.477 nan 8.370 nan 0.000 0.429 194 L N -0.132 121.091 121.223 -0.001 0.000 2.323 194 L HA 0.380 4.720 4.340 0.000 0.000 0.265 194 L C 0.932 177.807 176.870 0.008 0.000 1.012 194 L CA -0.998 53.843 54.840 0.000 0.000 0.820 194 L CB 1.808 43.864 42.059 -0.006 0.000 1.334 194 L HN -0.231 nan 8.230 nan 0.000 0.427 195 E N 0.840 121.048 120.200 0.012 0.000 2.345 195 E HA 0.300 4.650 4.350 0.000 0.000 0.259 195 E C -0.698 175.902 176.600 0.001 0.000 1.117 195 E CA -0.451 55.958 56.400 0.015 0.000 0.913 195 E CB 1.892 31.607 29.700 0.025 0.000 1.057 195 E HN 0.332 nan 8.360 nan 0.000 0.432 196 V N -1.078 118.819 119.914 -0.028 0.000 2.546 196 V HA 0.686 4.806 4.120 0.000 0.000 0.284 196 V C 0.616 176.720 176.094 0.017 0.000 1.050 196 V CA -0.018 62.242 62.300 -0.065 0.000 0.981 196 V CB 1.027 32.688 31.823 -0.270 0.000 0.990 196 V HN 0.677 nan 8.190 nan 0.000 0.474 197 G N 3.063 111.901 108.800 0.065 0.000 3.441 197 G HA2 0.385 4.345 3.960 0.000 0.000 0.195 197 G HA3 0.385 4.345 3.960 0.000 0.000 0.195 197 G C -0.602 174.372 174.900 0.124 0.000 1.633 197 G CA -0.334 44.829 45.100 0.104 0.000 0.895 197 G HN 0.719 nan 8.290 nan 0.000 0.654 198 D N -0.340 120.148 120.400 0.146 0.000 2.198 198 D HA 0.451 5.091 4.640 0.000 0.000 0.247 198 D C -1.443 175.002 176.300 0.242 0.000 1.010 198 D CA -0.263 53.834 54.000 0.162 0.000 0.880 198 D CB 2.432 43.282 40.800 0.082 0.000 1.209 198 D HN 0.060 nan 8.370 nan 0.000 0.451 199 F N 1.870 121.911 119.950 0.152 0.000 2.388 199 F HA 0.377 4.904 4.527 0.000 0.000 0.358 199 F C -1.125 174.808 175.800 0.222 0.000 1.122 199 F CA -0.898 57.204 58.000 0.170 0.000 1.056 199 F CB 0.927 40.031 39.000 0.173 0.000 1.155 199 F HN -0.025 nan 8.300 nan 0.000 0.461 200 V N 7.079 126.707 119.914 -0.477 0.000 2.370 200 V HA 0.145 4.266 4.120 0.000 0.000 0.283 200 V C -0.989 174.686 176.094 -0.699 0.000 1.023 200 V CA -0.714 61.317 62.300 -0.448 0.000 0.857 200 V CB 1.042 32.716 31.823 -0.250 0.000 0.985 200 V HN 0.839 nan 8.190 nan 0.000 0.443 201 W N 4.722 125.624 121.300 -0.663 0.000 2.349 201 W HA 0.629 5.290 4.660 0.001 0.000 0.309 201 W C -0.126 176.246 176.519 -0.245 0.000 1.083 201 W CA -0.068 57.003 57.345 -0.457 0.000 1.224 201 W CB 1.514 30.884 29.460 -0.151 0.000 1.256 201 W HN 0.523 nan 8.180 nan 0.000 0.461 202 T N 5.024 119.028 114.554 -0.916 0.000 2.812 202 T HA 0.620 4.970 4.350 0.000 0.000 0.282 202 T C -0.110 173.661 174.700 -1.549 0.000 0.990 202 T CA -0.494 61.076 62.100 -0.883 0.000 0.960 202 T CB 1.344 69.906 68.868 -0.510 0.000 0.948 202 T HN 0.581 nan 8.240 nan 0.000 0.438 203 G N 0.891 108.891 108.800 -1.333 0.000 2.453 203 G HA2 0.645 4.605 3.960 0.000 0.000 0.323 203 G HA3 0.645 4.605 3.960 0.000 0.000 0.323 203 G C 0.420 174.887 174.900 -0.721 0.000 1.198 203 G CA -0.531 43.879 45.100 -1.149 0.000 0.959 203 G HN 0.807 nan 8.290 nan 0.000 0.482 204 G N -0.531 107.939 108.800 -0.551 0.000 2.992 204 G HA2 0.192 4.152 3.960 0.000 0.000 0.195 204 G HA3 0.192 4.152 3.960 0.000 0.000 0.195 204 G C -0.133 174.824 174.900 0.094 0.000 2.032 204 G CA 0.013 44.947 45.100 -0.278 0.000 0.831 204 G HN 0.556 nan 8.290 nan 0.000 0.647 205 D N 1.599 122.201 120.400 0.337 0.000 2.383 205 D HA 0.246 4.887 4.640 0.000 0.000 0.245 205 D C -0.456 176.032 176.300 0.313 0.000 1.263 205 D CA 0.212 54.444 54.000 0.387 0.000 0.936 205 D CB 0.001 41.002 40.800 0.334 0.000 1.053 205 D HN -0.027 nan 8.370 nan 0.000 0.507 206 T N 4.579 119.267 114.554 0.223 0.000 2.743 206 T HA 0.413 4.764 4.350 0.000 0.000 0.292 206 T C -0.267 174.464 174.700 0.051 0.000 0.972 206 T CA -0.585 61.568 62.100 0.088 0.000 0.967 206 T CB 0.629 69.582 68.868 0.141 0.000 0.926 206 T HN 0.496 nan 8.240 nan 0.000 0.459 207 H N 0.848 119.935 119.070 0.029 0.000 2.949 207 H HA 0.808 5.364 4.556 0.000 0.000 0.356 207 H C -1.462 173.822 175.328 -0.073 0.000 1.212 207 H CA -1.425 54.586 56.048 -0.062 0.000 1.136 207 H CB 1.041 30.708 29.762 -0.159 0.000 1.869 207 H HN 0.371 nan 8.280 nan 0.000 0.556 208 L N 1.772 123.015 121.223 0.033 0.000 2.385 208 L HA 0.366 4.706 4.340 0.000 0.000 0.273 208 L C -1.055 175.783 176.870 -0.054 0.000 0.990 208 L CA -0.929 53.939 54.840 0.047 0.000 0.821 208 L CB 1.467 43.545 42.059 0.032 0.000 1.279 208 L HN 0.605 nan 8.230 nan 0.000 0.412 209 Y N 0.769 121.098 120.300 0.049 0.000 2.346 209 Y HA -0.056 4.494 4.550 0.000 0.000 0.330 209 Y C 1.757 177.565 175.900 -0.153 0.000 1.178 209 Y CA 0.502 58.527 58.100 -0.125 0.000 1.331 209 Y CB 1.456 39.686 38.460 -0.384 0.000 1.253 209 Y HN 0.746 nan 8.280 nan 0.000 0.529 210 S N 0.641 116.359 115.700 0.030 0.000 2.400 210 S HA -0.244 4.227 4.470 0.000 0.000 0.232 210 S C 1.222 175.816 174.600 -0.011 0.000 1.025 210 S CA 1.509 59.711 58.200 0.003 0.000 0.993 210 S CB -0.404 62.802 63.200 0.011 0.000 0.808 210 S HN 0.857 nan 8.310 nan 0.000 0.478 211 N N 0.693 119.359 118.700 -0.056 0.000 2.370 211 N HA -0.032 4.708 4.740 0.000 0.000 0.198 211 N C 0.143 175.690 175.510 0.062 0.000 1.156 211 N CA 0.263 53.293 53.050 -0.034 0.000 0.839 211 N CB -0.559 37.898 38.487 -0.050 0.000 0.989 211 N HN 0.479 nan 8.380 nan 0.000 0.468 212 H N -0.306 118.721 119.070 -0.072 0.000 2.674 212 H HA 0.322 4.878 4.556 0.000 0.000 0.274 212 H C 1.423 176.590 175.328 -0.269 0.000 1.121 212 H CA -0.457 55.443 56.048 -0.246 0.000 1.132 212 H CB 0.569 30.160 29.762 -0.285 0.000 1.606 212 H HN 0.052 nan 8.280 nan 0.000 0.558 213 M N 0.188 119.760 119.600 -0.046 0.000 2.086 213 M HA -0.112 4.368 4.480 0.000 0.000 0.261 213 M C 1.215 177.445 176.300 -0.117 0.000 1.067 213 M CA 1.360 56.590 55.300 -0.118 0.000 1.116 213 M CB -0.513 32.075 32.600 -0.020 0.000 1.348 213 M HN 0.140 nan 8.290 nan 0.000 0.407 214 D N 0.069 120.472 120.400 0.006 0.000 2.117 214 D HA -0.155 4.486 4.640 0.000 0.000 0.197 214 D C 2.129 178.431 176.300 0.003 0.000 0.987 214 D CA 1.087 55.132 54.000 0.075 0.000 0.829 214 D CB -0.197 40.631 40.800 0.047 0.000 0.961 214 D HN 0.320 nan 8.370 nan 0.000 0.460 215 Q N -0.352 119.368 119.800 -0.133 0.000 2.124 215 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 215 Q C 2.158 178.133 176.000 -0.041 0.000 0.977 215 Q CA 1.434 57.123 55.803 -0.190 0.000 0.850 215 Q CB -0.446 27.884 28.738 -0.680 0.000 0.901 215 Q HN 0.218 nan 8.270 nan 0.000 0.429 216 T N -0.556 113.912 114.554 -0.143 0.000 2.737 216 T HA -0.140 4.210 4.350 0.000 0.000 0.265 216 T C 1.310 176.003 174.700 -0.011 0.000 1.038 216 T CA 1.566 63.664 62.100 -0.003 0.000 1.144 216 T CB -0.384 68.393 68.868 -0.151 0.000 0.866 216 T HN 0.450 nan 8.240 nan 0.000 0.434 217 H N 0.298 119.387 119.070 0.032 0.000 2.387 217 H HA -0.016 4.540 4.556 0.001 0.000 0.299 217 H C 2.172 177.514 175.328 0.023 0.000 1.099 217 H CA 1.103 57.162 56.048 0.019 0.000 1.315 217 H CB -0.165 29.600 29.762 0.006 0.000 1.380 217 H HN 0.094 nan 8.280 nan 0.000 0.513 218 L N 0.881 122.193 121.223 0.147 0.000 1.994 218 L HA -0.198 4.143 4.340 0.000 0.000 0.208 218 L C 2.331 179.241 176.870 0.067 0.000 1.071 218 L CA 1.782 56.677 54.840 0.091 0.000 0.745 218 L CB -0.736 41.372 42.059 0.081 0.000 0.892 218 L HN 0.250 nan 8.230 nan 0.000 0.431 219 Q N -0.772 119.096 119.800 0.113 0.000 2.124 219 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 219 Q C 2.189 178.211 176.000 0.036 0.000 0.977 219 Q CA 1.792 57.646 55.803 0.085 0.000 0.850 219 Q CB -0.203 28.640 28.738 0.176 0.000 0.901 219 Q HN 0.628 nan 8.270 nan 0.000 0.429 220 L N 0.419 121.673 121.223 0.051 0.000 2.456 220 L HA -0.084 4.257 4.340 0.000 0.000 0.224 220 L C 2.204 179.085 176.870 0.018 0.000 1.148 220 L CA 0.955 55.813 54.840 0.030 0.000 0.825 220 L CB -0.167 41.918 42.059 0.044 0.000 0.937 220 L HN 0.279 nan 8.230 nan 0.000 0.450 221 S N -1.195 114.511 115.700 0.010 0.000 2.593 221 S HA 0.097 4.567 4.470 0.000 0.000 0.217 221 S C 0.876 175.442 174.600 -0.056 0.000 0.966 221 S CA -0.437 57.758 58.200 -0.009 0.000 0.914 221 S CB 0.061 63.262 63.200 0.001 0.000 0.776 221 S HN 0.286 nan 8.310 nan 0.000 0.523 222 R N 1.491 121.925 120.500 -0.110 0.000 2.428 222 R HA 0.446 4.786 4.340 0.000 0.000 0.294 222 R C -0.647 175.590 176.300 -0.106 0.000 1.000 222 R CA -0.607 55.342 56.100 -0.252 0.000 0.960 222 R CB 0.675 30.620 30.300 -0.593 0.000 1.076 222 R HN 0.243 nan 8.270 nan 0.000 0.475 223 E N 4.226 124.420 120.200 -0.010 0.000 2.229 223 E HA 0.173 4.524 4.350 0.000 0.000 0.283 223 E C -2.086 174.634 176.600 0.200 0.000 1.030 223 E CA -1.988 54.471 56.400 0.099 0.000 0.836 223 E CB 1.103 30.866 29.700 0.106 0.000 1.068 223 E HN 0.340 nan 8.360 nan 0.000 0.401 224 P HA 0.105 nan 4.420 nan 0.000 0.268 224 P C -0.309 177.061 177.300 0.116 0.000 1.205 224 P CA 0.060 63.247 63.100 0.146 0.000 0.771 224 P CB 1.082 32.852 31.700 0.116 0.000 0.858 225 R N 2.513 123.066 120.500 0.089 0.000 2.782 225 R HA 0.500 4.840 4.340 0.000 0.000 0.258 225 R C -1.890 174.441 176.300 0.051 0.000 1.055 225 R CA -2.111 54.012 56.100 0.038 0.000 1.065 225 R CB 0.171 30.446 30.300 -0.041 0.000 1.172 225 R HN 0.434 nan 8.270 nan 0.000 0.510 226 P HA -0.069 nan 4.420 nan 0.000 0.264 226 P C -0.449 176.898 177.300 0.078 0.000 1.183 226 P CA 0.471 63.605 63.100 0.056 0.000 0.763 226 P CB 0.496 32.221 31.700 0.041 0.000 0.807 227 L N 5.027 126.306 121.223 0.093 0.000 2.467 227 L HA 0.211 4.551 4.340 0.000 0.000 0.270 227 L C -1.117 175.827 176.870 0.124 0.000 1.205 227 L CA -1.671 53.238 54.840 0.116 0.000 0.828 227 L CB -0.150 41.969 42.059 0.102 0.000 1.101 227 L HN 0.356 nan 8.230 nan 0.000 0.479 228 P HA 0.139 nan 4.420 nan 0.000 0.289 228 P C -1.412 175.947 177.300 0.097 0.000 1.299 228 P CA -0.579 62.597 63.100 0.128 0.000 0.766 228 P CB 0.922 32.703 31.700 0.135 0.000 1.226 229 K N 0.231 120.653 120.400 0.037 0.000 2.345 229 K HA 0.424 4.744 4.320 0.000 0.000 0.255 229 K C -1.066 175.468 176.600 -0.110 0.000 0.934 229 K CA -0.937 55.356 56.287 0.011 0.000 0.801 229 K CB 1.097 33.607 32.500 0.017 0.000 1.137 229 K HN 0.274 nan 8.250 nan 0.000 0.424 230 L N 5.519 126.624 121.223 -0.198 0.000 2.305 230 L HA 0.424 4.764 4.340 0.000 0.000 0.281 230 L C -1.113 175.614 176.870 -0.238 0.000 1.085 230 L CA -0.182 54.409 54.840 -0.415 0.000 0.813 230 L CB 0.783 42.361 42.059 -0.802 0.000 1.157 230 L HN 0.541 nan 8.230 nan 0.000 0.436 231 I N 6.784 127.238 120.570 -0.194 0.000 2.436 231 I HA 0.346 4.517 4.170 0.000 0.000 0.289 231 I C -0.331 175.721 176.117 -0.107 0.000 1.010 231 I CA -0.375 60.858 61.300 -0.113 0.000 1.098 231 I CB 1.648 39.593 38.000 -0.092 0.000 1.266 231 I HN 0.555 nan 8.210 nan 0.000 0.434 232 I N 6.333 126.854 120.570 -0.082 0.000 2.359 232 I HA 0.255 4.425 4.170 0.000 0.000 0.284 232 I C 1.131 177.172 176.117 -0.127 0.000 1.018 232 I CA -0.490 60.730 61.300 -0.133 0.000 1.173 232 I CB 1.090 39.069 38.000 -0.034 0.000 1.326 232 I HN 0.501 nan 8.210 nan 0.000 0.462 233 K N 4.955 125.253 120.400 -0.169 0.000 2.555 233 K HA 0.054 4.374 4.320 0.000 0.000 0.193 233 K C 0.670 177.195 176.600 -0.125 0.000 1.032 233 K CA 0.535 56.745 56.287 -0.129 0.000 1.004 233 K CB 0.179 32.603 32.500 -0.126 0.000 0.804 233 K HN 0.490 nan 8.250 nan 0.000 0.496 234 R N 0.670 121.077 120.500 -0.156 0.000 2.663 234 R HA 0.178 4.518 4.340 0.000 0.000 0.267 234 R C -1.830 174.363 176.300 -0.178 0.000 1.038 234 R CA -0.731 55.275 56.100 -0.156 0.000 0.886 234 R CB 1.441 31.633 30.300 -0.180 0.000 1.249 234 R HN -0.178 nan 8.270 nan 0.000 0.463 235 K N 3.914 124.218 120.400 -0.161 0.000 2.414 235 K HA 0.392 4.712 4.320 0.000 0.000 0.251 235 K C -2.363 174.092 176.600 -0.241 0.000 1.037 235 K CA -1.760 54.425 56.287 -0.169 0.000 0.980 235 K CB 1.257 33.706 32.500 -0.085 0.000 1.280 235 K HN 0.325 nan 8.250 nan 0.000 0.451 236 P HA -0.052 nan 4.420 nan 0.000 0.271 236 P C 0.050 177.209 177.300 -0.235 0.000 1.233 236 P CA -0.097 62.756 63.100 -0.412 0.000 0.789 236 P CB 0.620 31.851 31.700 -0.781 0.000 0.951 237 E N -0.164 119.947 120.200 -0.148 0.000 2.418 237 E HA -0.002 4.348 4.350 0.000 0.000 0.197 237 E C 0.222 176.788 176.600 -0.056 0.000 1.026 237 E CA 0.232 56.585 56.400 -0.078 0.000 0.862 237 E CB -0.011 29.663 29.700 -0.044 0.000 0.799 237 E HN 0.382 nan 8.360 nan 0.000 0.518 238 S N -0.906 114.752 115.700 -0.070 0.000 2.611 238 S HA 0.199 4.669 4.470 0.000 0.000 0.268 238 S C 0.212 174.788 174.600 -0.039 0.000 1.156 238 S CA -0.777 57.394 58.200 -0.048 0.000 0.817 238 S CB 0.902 64.110 63.200 0.014 0.000 1.122 238 S HN 0.026 nan 8.310 nan 0.000 0.466 239 I N 0.490 120.963 120.570 -0.161 0.000 2.700 239 I HA 0.163 4.333 4.170 0.000 0.000 0.261 239 I C 0.578 176.633 176.117 -0.104 0.000 1.219 239 I CA 1.209 62.430 61.300 -0.131 0.000 1.463 239 I CB -0.540 37.182 38.000 -0.463 0.000 1.092 239 I HN 0.636 nan 8.210 nan 0.000 0.452 240 F N -0.387 119.684 119.950 0.202 0.000 2.727 240 F HA 0.207 4.734 4.527 0.000 0.000 0.302 240 F C 1.353 177.236 175.800 0.139 0.000 1.097 240 F CA -0.135 57.965 58.000 0.166 0.000 1.330 240 F CB -0.359 38.704 39.000 0.105 0.000 1.084 240 F HN 0.069 nan 8.300 nan 0.000 0.578 241 D N -1.261 119.270 120.400 0.218 0.000 2.424 241 D HA 0.029 4.669 4.640 0.000 0.000 0.220 241 D C -0.032 176.270 176.300 0.003 0.000 1.150 241 D CA 0.094 54.146 54.000 0.086 0.000 0.831 241 D CB 0.014 40.808 40.800 -0.010 0.000 0.981 241 D HN 0.127 nan 8.370 nan 0.000 0.500 242 Y N 1.188 121.537 120.300 0.081 0.000 2.379 242 Y HA 0.248 4.798 4.550 0.000 0.000 0.337 242 Y C 1.233 177.196 175.900 0.104 0.000 1.238 242 Y CA 0.190 58.325 58.100 0.058 0.000 1.405 242 Y CB 0.820 39.370 38.460 0.149 0.000 1.310 242 Y HN -0.393 nan 8.280 nan 0.000 0.569 243 R N 1.271 121.884 120.500 0.188 0.000 2.807 243 R HA 0.218 4.558 4.340 0.000 0.000 0.276 243 R C 0.322 176.773 176.300 0.251 0.000 0.979 243 R CA -0.845 55.384 56.100 0.214 0.000 0.928 243 R CB 1.088 31.460 30.300 0.119 0.000 1.191 243 R HN 0.686 nan 8.270 nan 0.000 0.471 244 F N 2.892 122.950 119.950 0.180 0.000 2.087 244 F HA -0.275 4.252 4.527 0.000 0.000 0.299 244 F C 2.285 178.152 175.800 0.112 0.000 1.100 244 F CA 2.298 60.369 58.000 0.119 0.000 1.226 244 F CB 0.219 39.203 39.000 -0.028 0.000 0.983 244 F HN 0.628 nan 8.300 nan 0.000 0.479 245 E N -0.478 119.802 120.200 0.133 0.000 2.472 245 E HA -0.200 4.151 4.350 0.000 0.000 0.200 245 E C 1.158 177.664 176.600 -0.156 0.000 1.046 245 E CA 1.228 57.626 56.400 -0.004 0.000 0.871 245 E CB -0.836 28.912 29.700 0.080 0.000 0.806 245 E HN 0.466 nan 8.360 nan 0.000 0.533 246 D N 0.252 120.488 120.400 -0.274 0.000 2.312 246 D HA 0.002 4.642 4.640 0.000 0.000 0.211 246 D C -0.177 175.729 176.300 -0.655 0.000 0.964 246 D CA 0.545 54.252 54.000 -0.489 0.000 0.877 246 D CB -0.125 40.284 40.800 -0.651 0.000 0.924 246 D HN 0.172 nan 8.370 nan 0.000 0.515 247 F N 0.555 120.361 119.950 -0.241 0.000 2.450 247 F HA 0.406 4.933 4.527 0.000 0.000 0.332 247 F C 0.585 176.188 175.800 -0.327 0.000 1.093 247 F CA -0.871 56.944 58.000 -0.309 0.000 1.003 247 F CB 1.619 40.372 39.000 -0.411 0.000 1.151 247 F HN -0.363 nan 8.300 nan 0.000 0.474 248 E N 2.869 123.001 120.200 -0.115 0.000 2.304 248 E HA 0.432 4.782 4.350 0.000 0.000 0.277 248 E C -1.799 174.689 176.600 -0.187 0.000 0.898 248 E CA -0.641 55.672 56.400 -0.144 0.000 0.764 248 E CB 1.759 31.394 29.700 -0.109 0.000 1.216 248 E HN 0.416 nan 8.360 nan 0.000 0.419 249 I N 3.460 123.918 120.570 -0.187 0.000 2.336 249 I HA 0.274 4.444 4.170 0.000 0.000 0.292 249 I C -0.025 176.041 176.117 -0.086 0.000 0.991 249 I CA -0.262 60.916 61.300 -0.203 0.000 1.227 249 I CB 1.330 39.176 38.000 -0.256 0.000 1.366 249 I HN 0.666 nan 8.210 nan 0.000 0.466 250 E N 4.157 124.319 120.200 -0.064 0.000 2.171 250 E HA 0.512 4.863 4.350 0.000 0.000 0.271 250 E C 0.521 177.139 176.600 0.030 0.000 0.916 250 E CA -0.396 55.997 56.400 -0.012 0.000 0.774 250 E CB 1.431 31.118 29.700 -0.022 0.000 1.128 250 E HN 0.830 nan 8.360 nan 0.000 0.403 251 G N 3.543 112.371 108.800 0.047 0.000 2.160 251 G HA2 -0.310 3.651 3.960 0.000 0.000 0.244 251 G HA3 -0.310 3.651 3.960 0.000 0.000 0.244 251 G C -0.737 174.231 174.900 0.113 0.000 1.022 251 G CA 0.447 45.582 45.100 0.058 0.000 0.741 251 G HN 0.508 nan 8.290 nan 0.000 0.508 252 Y N 1.188 121.471 120.300 -0.029 0.000 2.425 252 Y HA 0.538 5.088 4.550 0.001 0.000 0.347 252 Y C -0.029 175.847 175.900 -0.039 0.000 0.976 252 Y CA -1.569 56.512 58.100 -0.031 0.000 1.190 252 Y CB 1.309 39.747 38.460 -0.037 0.000 1.136 252 Y HN 0.147 nan 8.280 nan 0.000 0.517 253 D N 8.936 129.129 120.400 -0.344 0.000 2.502 253 D HA 0.309 4.949 4.640 0.000 0.000 0.301 253 D C -2.932 173.076 176.300 -0.487 0.000 1.202 253 D CA -1.851 51.924 54.000 -0.375 0.000 0.878 253 D CB 0.769 41.453 40.800 -0.193 0.000 1.062 253 D HN 0.272 nan 8.370 nan 0.000 0.499 254 P HA 0.184 nan 4.420 nan 0.000 0.278 254 P C -0.095 177.004 177.300 -0.335 0.000 1.266 254 P CA -0.417 62.380 63.100 -0.506 0.000 0.807 254 P CB 1.210 32.544 31.700 -0.608 0.000 1.094 255 H N -0.080 118.911 119.070 -0.132 0.000 2.597 255 H HA 0.197 4.753 4.556 0.000 0.000 0.370 255 H C -1.669 173.617 175.328 -0.070 0.000 1.281 255 H CA -1.020 54.985 56.048 -0.073 0.000 1.422 255 H CB -0.258 29.485 29.762 -0.030 0.000 1.524 255 H HN 0.375 nan 8.280 nan 0.000 0.607 256 P HA -0.005 nan 4.420 nan 0.000 0.269 256 P C 0.341 177.670 177.300 0.049 0.000 1.215 256 P CA -0.237 62.891 63.100 0.047 0.000 0.780 256 P CB 0.403 32.134 31.700 0.052 0.000 0.898 257 G N 1.988 110.806 108.800 0.031 0.000 2.559 257 G HA2 0.334 4.294 3.960 0.000 0.000 0.235 257 G HA3 0.334 4.294 3.960 0.000 0.000 0.235 257 G C -0.264 174.678 174.900 0.069 0.000 1.266 257 G CA -0.504 44.615 45.100 0.033 0.000 0.847 257 G HN 0.465 nan 8.290 nan 0.000 0.583 258 I N 0.666 121.293 120.570 0.096 0.000 2.439 258 I HA 0.259 4.429 4.170 0.000 0.000 0.285 258 I C 0.141 176.372 176.117 0.190 0.000 1.021 258 I CA -0.756 60.641 61.300 0.163 0.000 1.091 258 I CB 2.054 40.228 38.000 0.289 0.000 1.242 258 I HN 0.419 nan 8.210 nan 0.000 0.439 259 K N 5.133 125.607 120.400 0.123 0.000 2.249 259 K HA 0.681 5.001 4.320 0.000 0.000 0.280 259 K C -0.558 176.069 176.600 0.045 0.000 1.033 259 K CA -0.224 56.120 56.287 0.095 0.000 0.946 259 K CB 1.081 33.617 32.500 0.061 0.000 1.005 259 K HN 0.749 nan 8.250 nan 0.000 0.469 260 A N 6.186 129.016 122.820 0.016 0.000 2.457 260 A HA 0.406 4.727 4.320 0.000 0.000 0.283 260 A C -2.558 175.013 177.584 -0.022 0.000 1.166 260 A CA -1.425 50.487 52.037 -0.208 0.000 0.740 260 A CB 0.650 19.292 19.000 -0.597 0.000 1.181 260 A HN 0.673 nan 8.150 nan 0.000 0.446 261 P HA 0.507 nan 4.420 nan 0.000 0.276 261 P C -0.258 177.137 177.300 0.159 0.000 1.252 261 P CA -0.151 63.008 63.100 0.098 0.000 0.802 261 P CB 1.495 33.229 31.700 0.057 0.000 1.035 262 V N -2.817 117.128 119.914 0.051 0.000 2.914 262 V HA 0.867 4.988 4.120 0.000 0.000 0.314 262 V C -0.205 175.855 176.094 -0.057 0.000 1.084 262 V CA -1.314 60.968 62.300 -0.031 0.000 0.963 262 V CB 1.180 32.974 31.823 -0.049 0.000 1.025 262 V HN 0.781 nan 8.190 nan 0.000 0.432 263 A N 3.811 126.573 122.820 -0.097 0.000 2.271 263 A HA 0.914 5.234 4.320 0.000 0.000 0.288 263 A C 0.007 177.556 177.584 -0.058 0.000 1.094 263 A CA -0.414 51.584 52.037 -0.065 0.000 0.828 263 A CB 0.496 19.459 19.000 -0.062 0.000 1.091 263 A HN 1.555 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.545 120.570 -0.042 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 264 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494