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 1nce_1_A 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 QLYQRSCCVF 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 0.000 176.622 176.600 0.036 0.000 0.988 2 K CA 0.000 56.317 56.287 0.050 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 Q N 0.325 120.135 119.800 0.017 0.000 2.077 3 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 3 Q C 1.735 177.781 176.000 0.076 0.000 0.989 3 Q CA 2.490 58.271 55.803 -0.037 0.000 0.853 3 Q CB -0.453 28.092 28.738 -0.322 0.000 0.907 3 Q HN 0.488 nan 8.270 nan 0.000 0.418 4 Y N 0.640 120.962 120.300 0.035 0.000 2.089 4 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 4 Y C 1.795 177.667 175.900 -0.048 0.000 1.139 4 Y CA 1.362 59.458 58.100 -0.008 0.000 1.123 4 Y CB -0.061 38.396 38.460 -0.004 0.000 0.980 4 Y HN 0.031 nan 8.280 nan 0.000 0.493 5 L N 0.305 121.455 121.223 -0.122 0.000 2.042 5 L HA -0.256 4.085 4.340 0.001 0.000 0.210 5 L C 2.267 179.025 176.870 -0.187 0.000 1.076 5 L CA 1.854 56.563 54.840 -0.218 0.000 0.749 5 L CB -0.628 41.388 42.059 -0.072 0.000 0.893 5 L HN 0.393 nan 8.230 nan 0.000 0.432 6 E N -0.084 120.053 120.200 -0.105 0.000 2.204 6 E HA -0.215 4.136 4.350 0.001 0.000 0.194 6 E C 2.281 178.807 176.600 -0.122 0.000 0.989 6 E CA 0.675 57.026 56.400 -0.081 0.000 0.824 6 E CB -0.035 29.648 29.700 -0.029 0.000 0.756 6 E HN 0.473 nan 8.360 nan 0.000 0.477 7 L N 0.502 121.616 121.223 -0.181 0.000 2.005 7 L HA -0.185 4.156 4.340 0.001 0.000 0.207 7 L C 2.392 179.086 176.870 -0.293 0.000 1.072 7 L CA 1.278 55.943 54.840 -0.293 0.000 0.744 7 L CB -0.146 41.728 42.059 -0.309 0.000 0.895 7 L HN 0.258 nan 8.230 nan 0.000 0.433 8 M N -0.855 118.540 119.600 -0.342 0.000 2.082 8 M HA -0.307 4.173 4.480 0.001 0.000 0.258 8 M C 2.224 178.404 176.300 -0.201 0.000 1.069 8 M CA 1.928 57.054 55.300 -0.290 0.000 1.102 8 M CB -0.522 31.865 32.600 -0.355 0.000 1.336 8 M HN 0.245 nan 8.290 nan 0.000 0.404 9 Q N 0.901 120.594 119.800 -0.178 0.000 2.096 9 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 9 Q C 1.853 177.800 176.000 -0.089 0.000 0.982 9 Q CA 1.889 57.622 55.803 -0.118 0.000 0.850 9 Q CB -0.235 28.451 28.738 -0.087 0.000 0.901 9 Q HN 0.399 nan 8.270 nan 0.000 0.422 10 K N -1.013 119.326 120.400 -0.102 0.000 2.057 10 K HA -0.110 4.211 4.320 0.001 0.000 0.207 10 K C 1.849 178.408 176.600 -0.068 0.000 1.049 10 K CA 1.421 57.662 56.287 -0.077 0.000 0.931 10 K CB -0.059 32.381 32.500 -0.100 0.000 0.714 10 K HN 0.145 nan 8.250 nan 0.000 0.440 11 V N 1.906 121.762 119.914 -0.097 0.000 2.287 11 V HA -0.273 3.848 4.120 0.001 0.000 0.248 11 V C 2.329 178.404 176.094 -0.031 0.000 1.053 11 V CA 1.703 63.968 62.300 -0.058 0.000 1.027 11 V CB -0.402 31.381 31.823 -0.066 0.000 0.646 11 V HN 0.336 nan 8.190 nan 0.000 0.447 12 L N -0.259 120.937 121.223 -0.045 0.000 2.141 12 L HA -0.156 4.185 4.340 0.001 0.000 0.209 12 L C 2.235 179.108 176.870 0.006 0.000 1.094 12 L CA 1.401 56.231 54.840 -0.016 0.000 0.763 12 L CB -0.622 41.413 42.059 -0.040 0.000 0.908 12 L HN 0.360 nan 8.230 nan 0.000 0.437 13 D N -0.226 120.170 120.400 -0.006 0.000 2.183 13 D HA -0.091 4.550 4.640 0.001 0.000 0.205 13 D C 1.613 177.918 176.300 0.008 0.000 0.962 13 D CA 1.037 55.040 54.000 0.005 0.000 0.849 13 D CB 0.169 40.968 40.800 -0.001 0.000 0.978 13 D HN 0.413 nan 8.370 nan 0.000 0.488 14 E N 0.093 120.296 120.200 0.005 0.000 2.562 14 E HA 0.255 4.605 4.350 0.001 0.000 0.214 14 E C 0.919 177.531 176.600 0.020 0.000 0.979 14 E CA -0.271 56.137 56.400 0.014 0.000 1.002 14 E CB 1.204 30.915 29.700 0.019 0.000 1.048 14 E HN -0.009 nan 8.360 nan 0.000 0.488 15 G N 1.831 110.640 108.800 0.016 0.000 2.527 15 G HA2 0.262 4.222 3.960 0.001 0.000 0.248 15 G HA3 0.262 4.222 3.960 0.001 0.000 0.248 15 G C 0.191 175.103 174.900 0.020 0.000 1.231 15 G CA -0.136 44.977 45.100 0.023 0.000 0.838 15 G HN 0.051 nan 8.290 nan 0.000 0.570 16 T N -0.618 113.948 114.554 0.020 0.000 2.940 16 T HA 0.544 4.895 4.350 0.001 0.000 0.288 16 T C -0.164 174.537 174.700 0.002 0.000 1.033 16 T CA -0.818 61.288 62.100 0.010 0.000 1.033 16 T CB 1.848 70.720 68.868 0.008 0.000 1.079 16 T HN 0.514 nan 8.240 nan 0.000 0.496 17 Q N 1.044 120.842 119.800 -0.004 0.000 2.288 17 Q HA 0.468 4.809 4.340 0.001 0.000 0.254 17 Q C -0.449 175.536 176.000 -0.025 0.000 0.932 17 Q CA -0.335 55.459 55.803 -0.014 0.000 0.902 17 Q CB 1.196 29.929 28.738 -0.009 0.000 1.203 17 Q HN 0.521 nan 8.270 nan 0.000 0.415 18 K N 1.839 122.212 120.400 -0.044 0.000 2.512 18 K HA 0.427 4.747 4.320 0.001 0.000 0.263 18 K C -1.258 175.304 176.600 -0.064 0.000 0.966 18 K CA -0.952 55.302 56.287 -0.054 0.000 0.851 18 K CB 1.686 34.144 32.500 -0.070 0.000 1.395 18 K HN 0.421 nan 8.250 nan 0.000 0.440 19 N N 1.436 120.107 118.700 -0.048 0.000 2.392 19 N HA 0.206 4.947 4.740 0.001 0.000 0.283 19 N C -1.488 174.001 175.510 -0.035 0.000 1.003 19 N CA -0.596 52.434 53.050 -0.033 0.000 0.892 19 N CB 1.206 39.687 38.487 -0.010 0.000 1.193 19 N HN 0.504 nan 8.380 nan 0.000 0.487 20 D N -0.960 119.424 120.400 -0.026 0.000 2.437 20 D HA 0.234 4.875 4.640 0.001 0.000 0.259 20 D C 1.125 177.451 176.300 0.044 0.000 1.118 20 D CA -0.806 53.191 54.000 -0.005 0.000 1.017 20 D CB 0.983 41.775 40.800 -0.012 0.000 1.120 20 D HN 0.315 nan 8.370 nan 0.000 0.541 21 R N -0.244 120.295 120.500 0.064 0.000 2.285 21 R HA -0.076 4.265 4.340 0.001 0.000 0.213 21 R C 0.477 176.829 176.300 0.087 0.000 1.068 21 R CA 0.998 57.142 56.100 0.073 0.000 1.004 21 R CB -1.449 28.902 30.300 0.084 0.000 0.873 21 R HN 0.490 nan 8.270 nan 0.000 0.467 22 T N 0.221 114.842 114.554 0.111 0.000 3.160 22 T HA 0.167 4.518 4.350 0.001 0.000 0.257 22 T C 1.257 176.007 174.700 0.083 0.000 1.147 22 T CA 0.875 63.042 62.100 0.112 0.000 1.064 22 T CB 0.019 68.978 68.868 0.152 0.000 0.949 22 T HN 0.593 nan 8.240 nan 0.000 0.526 23 G N 1.664 110.507 108.800 0.071 0.000 2.184 23 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 23 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 23 G C 0.312 175.247 174.900 0.058 0.000 0.975 23 G CA 0.444 45.576 45.100 0.052 0.000 0.642 23 G HN 0.551 nan 8.290 nan 0.000 0.536 24 T N 0.973 115.583 114.554 0.094 0.000 2.882 24 T HA 0.594 4.945 4.350 0.001 0.000 0.287 24 T C 0.918 175.679 174.700 0.101 0.000 0.992 24 T CA 0.235 62.408 62.100 0.121 0.000 1.076 24 T CB 1.822 70.817 68.868 0.211 0.000 0.961 24 T HN 0.976 nan 8.240 nan 0.000 0.490 25 G N 1.322 110.163 108.800 0.068 0.000 2.507 25 G HA2 0.561 4.522 3.960 0.001 0.000 0.271 25 G HA3 0.561 4.522 3.960 0.001 0.000 0.271 25 G C -0.108 174.769 174.900 -0.038 0.000 1.189 25 G CA -0.476 44.631 45.100 0.010 0.000 0.859 25 G HN 0.894 nan 8.290 nan 0.000 0.542 26 T N -1.768 112.721 114.554 -0.108 0.000 2.864 26 T HA 0.633 4.984 4.350 0.001 0.000 0.299 26 T C -0.888 173.761 174.700 -0.086 0.000 1.166 26 T CA -0.882 61.109 62.100 -0.182 0.000 1.007 26 T CB 1.702 70.328 68.868 -0.403 0.000 1.219 26 T HN 0.383 nan 8.240 nan 0.000 0.506 27 L N 2.562 123.757 121.223 -0.046 0.000 2.325 27 L HA 0.713 5.054 4.340 0.001 0.000 0.281 27 L C -0.259 176.631 176.870 0.032 0.000 1.004 27 L CA -0.529 54.310 54.840 -0.001 0.000 0.823 27 L CB 1.664 43.732 42.059 0.015 0.000 1.236 27 L HN 1.126 nan 8.230 nan 0.000 0.415 28 S N 4.911 120.635 115.700 0.041 0.000 2.564 28 S HA 0.772 5.243 4.470 0.001 0.000 0.274 28 S C -0.746 173.907 174.600 0.088 0.000 1.124 28 S CA -0.814 57.441 58.200 0.092 0.000 0.869 28 S CB 2.285 65.559 63.200 0.123 0.000 1.105 28 S HN 0.542 nan 8.310 nan 0.000 0.472 29 I N -1.084 119.554 120.570 0.113 0.000 2.957 29 I HA 0.805 4.975 4.170 0.001 0.000 0.310 29 I C -1.438 174.810 176.117 0.219 0.000 1.063 29 I CA -1.385 59.990 61.300 0.127 0.000 1.033 29 I CB 1.966 40.010 38.000 0.073 0.000 1.230 29 I HN 0.729 nan 8.210 nan 0.000 0.447 30 F N 2.255 122.230 119.950 0.042 0.000 2.493 30 F HA 0.722 5.250 4.527 0.001 0.000 0.329 30 F C 0.360 176.184 175.800 0.040 0.000 1.126 30 F CA 0.088 58.112 58.000 0.039 0.000 0.937 30 F CB 1.515 40.532 39.000 0.028 0.000 1.146 30 F HN 0.990 nan 8.300 nan 0.000 0.442 31 G N 5.185 113.641 108.800 -0.574 0.000 3.285 31 G HA2 -0.039 3.922 3.960 0.001 0.000 0.685 31 G HA3 -0.039 3.922 3.960 0.001 0.000 0.685 31 G C -1.604 173.230 174.900 -0.110 0.000 0.938 31 G CA -0.190 44.622 45.100 -0.481 0.000 0.778 31 G HN 1.224 nan 8.290 nan 0.000 0.515 32 H N 1.585 120.518 119.070 -0.228 0.000 3.068 32 H HA 0.662 5.218 4.556 0.001 0.000 0.342 32 H C -1.156 174.106 175.328 -0.110 0.000 1.284 32 H CA -0.462 55.535 56.048 -0.085 0.000 1.181 32 H CB 2.294 32.092 29.762 0.060 0.000 1.898 32 H HN 0.782 nan 8.280 nan 0.000 0.540 33 Q N 3.365 122.794 119.800 -0.617 0.000 2.359 33 Q HA 0.525 4.865 4.340 0.001 0.000 0.274 33 Q C -1.663 174.121 176.000 -0.360 0.000 1.074 33 Q CA -0.802 54.785 55.803 -0.360 0.000 0.810 33 Q CB 2.773 31.336 28.738 -0.292 0.000 1.342 33 Q HN 0.658 nan 8.270 nan 0.000 0.427 34 M N 2.178 121.727 119.600 -0.084 0.000 2.446 34 M HA 0.548 5.029 4.480 0.001 0.000 0.294 34 M C -1.593 174.584 176.300 -0.205 0.000 1.158 34 M CA -0.455 54.783 55.300 -0.103 0.000 0.899 34 M CB 2.385 35.074 32.600 0.149 0.000 1.687 34 M HN 0.596 nan 8.290 nan 0.000 0.455 35 R N 2.335 122.610 120.500 -0.375 0.000 2.599 35 R HA 0.700 5.041 4.340 0.001 0.000 0.295 35 R C -2.080 173.928 176.300 -0.487 0.000 0.963 35 R CA -0.352 55.571 56.100 -0.295 0.000 0.883 35 R CB 1.422 31.610 30.300 -0.186 0.000 1.171 35 R HN 0.617 nan 8.270 nan 0.000 0.450 36 F N 2.453 122.410 119.950 0.012 0.000 2.539 36 F HA 0.275 4.803 4.527 0.001 0.000 0.328 36 F C 0.199 176.048 175.800 0.082 0.000 1.148 36 F CA -0.949 57.089 58.000 0.062 0.000 0.940 36 F CB 1.633 40.706 39.000 0.122 0.000 1.194 36 F HN 0.333 nan 8.300 nan 0.000 0.438 37 N N 4.678 123.495 118.700 0.194 0.000 2.415 37 N HA 0.130 4.871 4.740 0.001 0.000 0.250 37 N C 0.903 176.519 175.510 0.177 0.000 1.127 37 N CA 0.170 53.311 53.050 0.151 0.000 0.945 37 N CB 0.694 39.237 38.487 0.094 0.000 1.196 37 N HN 0.786 nan 8.380 nan 0.000 0.499 38 L N 2.274 123.608 121.223 0.184 0.000 2.349 38 L HA -0.166 4.174 4.340 0.001 0.000 0.220 38 L C 1.919 178.886 176.870 0.162 0.000 1.130 38 L CA 0.914 55.864 54.840 0.182 0.000 0.791 38 L CB -0.142 42.004 42.059 0.146 0.000 0.918 38 L HN 0.556 nan 8.230 nan 0.000 0.444 39 Q N -0.517 119.354 119.800 0.118 0.000 2.435 39 Q HA -0.114 4.226 4.340 0.001 0.000 0.207 39 Q C 0.993 177.056 176.000 0.105 0.000 0.956 39 Q CA 0.682 56.547 55.803 0.102 0.000 0.917 39 Q CB 0.074 28.856 28.738 0.073 0.000 0.997 39 Q HN 0.511 nan 8.270 nan 0.000 0.497 40 D N 0.187 120.655 120.400 0.114 0.000 2.277 40 D HA 0.093 4.734 4.640 0.001 0.000 0.208 40 D C 0.807 177.175 176.300 0.113 0.000 0.962 40 D CA 0.896 54.958 54.000 0.103 0.000 0.865 40 D CB 0.575 41.436 40.800 0.102 0.000 0.939 40 D HN 0.289 nan 8.370 nan 0.000 0.510 41 G N -0.439 108.446 108.800 0.142 0.000 2.353 41 G HA2 0.055 4.016 3.960 0.001 0.000 0.308 41 G HA3 0.055 4.016 3.960 0.001 0.000 0.308 41 G C -1.598 173.411 174.900 0.181 0.000 1.418 41 G CA -1.138 44.054 45.100 0.152 0.000 0.966 41 G HN -0.017 nan 8.290 nan 0.000 0.638 42 F N 3.326 123.272 119.950 -0.008 0.000 2.502 42 F HA 0.493 5.021 4.527 0.001 0.000 0.371 42 F C -1.094 174.641 175.800 -0.108 0.000 1.083 42 F CA -2.222 55.727 58.000 -0.086 0.000 1.174 42 F CB 1.168 40.047 39.000 -0.203 0.000 1.096 42 F HN 0.176 nan 8.300 nan 0.000 0.545 43 P HA -0.010 nan 4.420 nan 0.000 0.235 43 P C -0.790 176.079 177.300 -0.718 0.000 1.720 43 P CA 0.129 62.869 63.100 -0.601 0.000 1.003 43 P CB -0.030 31.225 31.700 -0.741 0.000 1.968 44 L N 2.871 123.799 121.223 -0.490 0.000 2.287 44 L HA 0.249 4.590 4.340 0.001 0.000 0.287 44 L C -0.083 176.676 176.870 -0.185 0.000 1.022 44 L CA -0.822 53.780 54.840 -0.397 0.000 0.814 44 L CB 1.752 43.594 42.059 -0.363 0.000 1.217 44 L HN -0.164 nan 8.230 nan 0.000 0.420 45 V N 4.780 124.565 119.914 -0.214 0.000 2.583 45 V HA -0.040 4.081 4.120 0.001 0.000 0.302 45 V C 1.551 177.714 176.094 0.115 0.000 1.033 45 V CA 1.324 63.559 62.300 -0.109 0.000 1.194 45 V CB 0.375 32.034 31.823 -0.273 0.000 0.879 45 V HN 1.035 nan 8.190 nan 0.000 0.482 46 T N -0.174 114.468 114.554 0.147 0.000 3.023 46 T HA -0.072 4.279 4.350 0.001 0.000 0.249 46 T C 1.521 176.334 174.700 0.189 0.000 1.050 46 T CA 0.588 62.799 62.100 0.185 0.000 1.088 46 T CB -0.160 68.810 68.868 0.171 0.000 0.946 46 T HN 0.748 nan 8.240 nan 0.000 0.480 47 T N -0.373 114.273 114.554 0.153 0.000 3.163 47 T HA 0.186 4.536 4.350 0.001 0.000 0.260 47 T C 0.353 175.093 174.700 0.067 0.000 1.156 47 T CA 0.081 62.228 62.100 0.079 0.000 1.072 47 T CB -0.414 68.450 68.868 -0.008 0.000 0.937 47 T HN 0.589 nan 8.240 nan 0.000 0.528 48 K N 0.691 121.143 120.400 0.086 0.000 2.561 48 K HA 0.283 4.603 4.320 0.001 0.000 0.254 48 K C -1.064 175.573 176.600 0.062 0.000 0.942 48 K CA -0.804 55.517 56.287 0.056 0.000 0.818 48 K CB 1.779 34.267 32.500 -0.020 0.000 1.306 48 K HN 0.075 nan 8.250 nan 0.000 0.435 49 R N 4.017 124.548 120.500 0.053 0.000 2.421 49 R HA 0.146 4.487 4.340 0.001 0.000 0.305 49 R C -1.006 175.364 176.300 0.118 0.000 1.039 49 R CA 0.012 56.151 56.100 0.066 0.000 1.003 49 R CB -0.047 30.261 30.300 0.013 0.000 0.959 49 R HN 0.617 nan 8.270 nan 0.000 0.427 50 C N 3.098 122.525 119.300 0.213 0.000 2.358 50 C HA 0.325 4.785 4.460 0.001 0.000 0.354 50 C C 0.153 175.238 174.990 0.158 0.000 1.183 50 C CA -0.591 58.496 59.018 0.114 0.000 2.150 50 C CB 1.125 28.850 27.740 -0.024 0.000 2.361 50 C HN 0.811 nan 8.230 nan 0.000 0.535 51 H N 1.371 120.421 119.070 -0.034 0.000 2.661 51 H HA 0.286 4.843 4.556 0.001 0.000 0.290 51 H C 0.562 175.796 175.328 -0.156 0.000 1.082 51 H CA -0.522 55.511 56.048 -0.025 0.000 1.234 51 H CB 0.567 30.365 29.762 0.061 0.000 1.387 51 H HN 0.643 nan 8.280 nan 0.000 0.476 52 L N 4.026 125.203 121.223 -0.077 0.000 2.093 52 L HA -0.154 4.186 4.340 0.001 0.000 0.208 52 L C 2.861 179.608 176.870 -0.205 0.000 1.085 52 L CA 1.018 55.723 54.840 -0.224 0.000 0.755 52 L CB -0.246 41.695 42.059 -0.196 0.000 0.904 52 L HN 0.622 nan 8.230 nan 0.000 0.435 53 R N -0.089 120.323 120.500 -0.146 0.000 2.133 53 R HA -0.253 4.088 4.340 0.001 0.000 0.245 53 R C 2.252 178.512 176.300 -0.066 0.000 1.137 53 R CA 2.451 58.547 56.100 -0.006 0.000 0.947 53 R CB -0.392 29.793 30.300 -0.192 0.000 0.865 53 R HN 0.243 nan 8.270 nan 0.000 0.437 54 S N 0.504 116.017 115.700 -0.311 0.000 2.368 54 S HA -0.086 4.385 4.470 0.001 0.000 0.224 54 S C 1.978 176.592 174.600 0.023 0.000 1.029 54 S CA 1.437 59.610 58.200 -0.044 0.000 0.988 54 S CB -0.241 63.010 63.200 0.085 0.000 0.838 54 S HN 0.326 nan 8.310 nan 0.000 0.462 55 I N 1.532 121.972 120.570 -0.216 0.000 2.151 55 I HA -0.225 3.946 4.170 0.001 0.000 0.243 55 I C 2.037 178.053 176.117 -0.168 0.000 1.080 55 I CA 1.350 62.479 61.300 -0.284 0.000 1.339 55 I CB -0.416 37.256 38.000 -0.547 0.000 1.039 55 I HN 0.270 nan 8.210 nan 0.000 0.409 56 I N -0.368 120.092 120.570 -0.184 0.000 2.252 56 I HA -0.283 3.887 4.170 0.001 0.000 0.245 56 I C 2.426 178.509 176.117 -0.057 0.000 1.102 56 I CA 1.550 62.721 61.300 -0.215 0.000 1.385 56 I CB -0.714 37.110 38.000 -0.294 0.000 1.064 56 I HN 0.243 nan 8.210 nan 0.000 0.414 57 H N 0.244 119.398 119.070 0.140 0.000 2.387 57 H HA -0.184 4.373 4.556 0.002 0.000 0.299 57 H C 2.261 177.706 175.328 0.195 0.000 1.090 57 H CA 1.606 57.789 56.048 0.225 0.000 1.332 57 H CB 0.105 29.940 29.762 0.121 0.000 1.386 57 H HN 0.332 nan 8.280 nan 0.000 0.516 58 E N 0.444 120.741 120.200 0.162 0.000 2.077 58 E HA -0.179 4.172 4.350 0.001 0.000 0.193 58 E C 2.003 178.432 176.600 -0.285 0.000 0.989 58 E CA 0.809 57.215 56.400 0.010 0.000 0.800 58 E CB -0.015 29.686 29.700 0.002 0.000 0.746 58 E HN 0.298 nan 8.360 nan 0.000 0.452 59 L N 0.662 121.776 121.223 -0.181 0.000 2.046 59 L HA -0.148 4.193 4.340 0.001 0.000 0.208 59 L C 2.122 179.040 176.870 0.079 0.000 1.077 59 L CA 1.342 56.125 54.840 -0.094 0.000 0.747 59 L CB -0.514 41.505 42.059 -0.067 0.000 0.896 59 L HN 0.190 nan 8.230 nan 0.000 0.432 60 L N -1.491 119.805 121.223 0.121 0.000 2.083 60 L HA -0.198 4.142 4.340 0.001 0.000 0.209 60 L C 2.214 179.159 176.870 0.124 0.000 1.083 60 L CA 1.782 56.731 54.840 0.182 0.000 0.752 60 L CB -1.438 40.773 42.059 0.254 0.000 0.899 60 L HN 0.589 nan 8.230 nan 0.000 0.433 61 W N -0.227 120.965 121.300 -0.180 0.000 2.358 61 W HA -0.231 4.429 4.660 -0.000 0.000 0.303 61 W C 2.387 178.887 176.519 -0.033 0.000 1.208 61 W CA 1.457 58.632 57.345 -0.284 0.000 1.274 61 W CB -0.550 28.796 29.460 -0.191 0.000 1.138 61 W HN 0.113 nan 8.180 nan 0.000 0.515 62 F N 0.014 119.908 119.950 -0.094 0.000 2.075 62 F HA -0.251 4.276 4.527 0.001 0.000 0.297 62 F C 2.332 178.085 175.800 -0.079 0.000 1.113 62 F CA 1.048 58.830 58.000 -0.364 0.000 1.218 62 F CB -0.848 37.853 39.000 -0.500 0.000 0.984 62 F HN -0.230 nan 8.300 nan 0.000 0.472 63 L N -0.240 121.212 121.223 0.382 0.000 2.191 63 L HA -0.248 4.093 4.340 0.001 0.000 0.212 63 L C 2.199 179.308 176.870 0.399 0.000 1.103 63 L CA 1.184 56.318 54.840 0.491 0.000 0.769 63 L CB -0.615 41.714 42.059 0.448 0.000 0.908 63 L HN 0.270 nan 8.230 nan 0.000 0.438 64 Q N -0.440 119.468 119.800 0.181 0.000 2.378 64 Q HA -0.014 4.327 4.340 0.001 0.000 0.205 64 Q C 1.504 177.488 176.000 -0.027 0.000 0.954 64 Q CA 0.685 56.522 55.803 0.057 0.000 0.901 64 Q CB 0.247 28.967 28.738 -0.030 0.000 0.981 64 Q HN 0.618 nan 8.270 nan 0.000 0.483 65 G N 1.466 110.238 108.800 -0.048 0.000 2.141 65 G HA2 -0.233 3.727 3.960 0.001 0.000 0.242 65 G HA3 -0.233 3.727 3.960 0.001 0.000 0.242 65 G C -0.292 174.480 174.900 -0.213 0.000 0.982 65 G CA 0.213 45.254 45.100 -0.098 0.000 0.662 65 G HN 0.345 nan 8.290 nan 0.000 0.527 66 D N 0.571 120.773 120.400 -0.330 0.000 2.304 66 D HA 0.551 5.192 4.640 0.001 0.000 0.250 66 D C 1.588 177.482 176.300 -0.678 0.000 1.107 66 D CA 0.770 54.550 54.000 -0.368 0.000 0.885 66 D CB 1.028 41.705 40.800 -0.205 0.000 1.192 66 D HN 0.356 nan 8.370 nan 0.000 0.436 67 T N 0.012 114.390 114.554 -0.293 0.000 3.170 67 T HA 0.162 4.513 4.350 0.001 0.000 0.288 67 T C 0.385 175.171 174.700 0.143 0.000 0.992 67 T CA -0.712 61.244 62.100 -0.240 0.000 0.909 67 T CB -0.128 68.605 68.868 -0.225 0.000 1.133 67 T HN 0.287 nan 8.240 nan 0.000 0.530 68 N N 1.766 120.647 118.700 0.301 0.000 2.405 68 N HA 0.312 5.053 4.740 0.001 0.000 0.299 68 N C 1.037 176.790 175.510 0.406 0.000 1.075 68 N CA -0.612 52.605 53.050 0.279 0.000 0.884 68 N CB 1.932 40.514 38.487 0.159 0.000 1.194 68 N HN 0.401 nan 8.380 nan 0.000 0.491 69 I N 0.712 121.382 120.570 0.167 0.000 3.444 69 I HA 0.095 4.266 4.170 0.001 0.000 0.287 69 I C 1.741 177.796 176.117 -0.103 0.000 1.302 69 I CA 0.197 61.472 61.300 -0.041 0.000 1.368 69 I CB -0.195 37.741 38.000 -0.106 0.000 1.048 69 I HN 0.390 nan 8.210 nan 0.000 0.487 70 A N 2.094 124.901 122.820 -0.021 0.000 1.903 70 A HA -0.325 3.996 4.320 0.001 0.000 0.219 70 A C 2.322 179.940 177.584 0.057 0.000 1.191 70 A CA 2.351 54.385 52.037 -0.004 0.000 0.638 70 A CB -1.311 17.721 19.000 0.054 0.000 0.823 70 A HN 0.718 nan 8.150 nan 0.000 0.451 71 Y N 0.386 120.690 120.300 0.007 0.000 2.181 71 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 71 Y C 1.959 177.783 175.900 -0.126 0.000 1.146 71 Y CA 1.951 60.048 58.100 -0.005 0.000 1.164 71 Y CB -0.303 38.232 38.460 0.125 0.000 0.982 71 Y HN 0.219 nan 8.280 nan 0.000 0.515 72 L N -0.732 120.394 121.223 -0.162 0.000 2.131 72 L HA -0.237 4.103 4.340 0.001 0.000 0.210 72 L C 2.211 178.986 176.870 -0.160 0.000 1.092 72 L CA 1.330 56.007 54.840 -0.271 0.000 0.759 72 L CB -0.641 41.215 42.059 -0.339 0.000 0.903 72 L HN 0.298 nan 8.230 nan 0.000 0.435 73 H N -0.086 118.847 119.070 -0.228 0.000 2.363 73 H HA -0.099 4.458 4.556 0.002 0.000 0.301 73 H C 2.161 177.358 175.328 -0.218 0.000 1.074 73 H CA 1.045 56.989 56.048 -0.173 0.000 1.354 73 H CB 0.039 29.745 29.762 -0.094 0.000 1.397 73 H HN 0.287 nan 8.280 nan 0.000 0.516 74 E N 0.124 120.243 120.200 -0.135 0.000 2.130 74 E HA -0.139 4.212 4.350 0.001 0.000 0.196 74 E C 0.749 177.155 176.600 -0.323 0.000 0.998 74 E CA 0.916 57.192 56.400 -0.206 0.000 0.806 74 E CB 0.042 29.609 29.700 -0.221 0.000 0.738 74 E HN 0.453 nan 8.360 nan 0.000 0.459 75 N N 0.754 119.150 118.700 -0.507 0.000 2.295 75 N HA 0.013 4.754 4.740 0.001 0.000 0.221 75 N C -0.520 174.709 175.510 -0.468 0.000 1.129 75 N CA 0.004 52.675 53.050 -0.633 0.000 0.836 75 N CB 0.174 37.917 38.487 -1.239 0.000 1.040 75 N HN 0.211 nan 8.380 nan 0.000 0.494 76 N N 0.353 118.858 118.700 -0.325 0.000 2.714 76 N HA -0.182 4.559 4.740 0.001 0.000 0.252 76 N C -1.233 174.154 175.510 -0.204 0.000 1.014 76 N CA -0.111 52.789 53.050 -0.250 0.000 0.735 76 N CB -0.451 37.925 38.487 -0.185 0.000 0.924 76 N HN -0.086 nan 8.380 nan 0.000 0.540 77 V N 0.826 120.616 119.914 -0.207 0.000 2.370 77 V HA 0.170 4.290 4.120 0.001 0.000 0.283 77 V C 1.080 177.139 176.094 -0.060 0.000 1.023 77 V CA -0.182 62.055 62.300 -0.106 0.000 0.857 77 V CB 1.648 33.416 31.823 -0.091 0.000 0.985 77 V HN 0.247 nan 8.190 nan 0.000 0.443 78 T N 4.896 119.435 114.554 -0.025 0.000 3.037 78 T HA 0.055 4.405 4.350 0.001 0.000 0.251 78 T C 1.917 176.655 174.700 0.063 0.000 1.079 78 T CA 0.750 62.852 62.100 0.003 0.000 1.067 78 T CB -0.110 68.739 68.868 -0.032 0.000 0.948 78 T HN 0.754 nan 8.240 nan 0.000 0.496 79 I N -1.638 118.947 120.570 0.025 0.000 2.285 79 I HA -0.243 3.928 4.170 0.001 0.000 0.253 79 I C 1.727 177.834 176.117 -0.016 0.000 1.104 79 I CA 1.741 62.998 61.300 -0.073 0.000 1.372 79 I CB -0.425 37.432 38.000 -0.240 0.000 1.057 79 I HN 0.270 nan 8.210 nan 0.000 0.431 80 W N 1.207 122.637 121.300 0.218 0.000 3.177 80 W HA 0.143 4.804 4.660 0.001 0.000 0.309 80 W C 1.796 178.539 176.519 0.373 0.000 1.224 80 W CA -0.099 57.481 57.345 0.391 0.000 1.718 80 W CB -0.023 29.588 29.460 0.252 0.000 1.078 80 W HN 0.085 nan 8.180 nan 0.000 0.618 81 D N 1.171 121.797 120.400 0.378 0.000 2.154 81 D HA -0.265 4.376 4.640 0.001 0.000 0.190 81 D C 1.545 177.886 176.300 0.068 0.000 1.003 81 D CA 1.941 56.075 54.000 0.223 0.000 0.849 81 D CB -0.335 40.553 40.800 0.146 0.000 0.942 81 D HN 0.139 nan 8.370 nan 0.000 0.446 82 E N -0.719 119.361 120.200 -0.200 0.000 2.273 82 E HA -0.157 4.194 4.350 0.001 0.000 0.198 82 E C 1.414 177.640 176.600 -0.624 0.000 1.002 82 E CA 0.734 56.768 56.400 -0.610 0.000 0.828 82 E CB -0.211 28.745 29.700 -1.239 0.000 0.747 82 E HN 0.566 nan 8.360 nan 0.000 0.491 83 W N -0.092 121.339 121.300 0.219 0.000 3.103 83 W HA 0.500 5.161 4.660 0.001 0.000 0.325 83 W C 0.421 177.061 176.519 0.202 0.000 1.170 83 W CA -0.321 57.169 57.345 0.242 0.000 1.712 83 W CB 0.033 29.727 29.460 0.389 0.000 1.068 83 W HN -0.079 nan 8.180 nan 0.000 0.592 84 A N 2.167 125.182 122.820 0.325 0.000 2.340 84 A HA 0.285 4.605 4.320 0.001 0.000 0.268 84 A C 0.345 178.003 177.584 0.122 0.000 1.100 84 A CA -0.153 52.013 52.037 0.215 0.000 0.803 84 A CB 0.339 19.444 19.000 0.176 0.000 1.043 84 A HN 0.146 nan 8.150 nan 0.000 0.488 85 D N 0.869 121.325 120.400 0.093 0.000 2.425 85 D HA 0.173 4.813 4.640 0.001 0.000 0.274 85 D C 0.572 176.895 176.300 0.038 0.000 1.242 85 D CA -0.059 53.976 54.000 0.058 0.000 1.060 85 D CB -0.079 40.750 40.800 0.048 0.000 1.112 85 D HN 0.465 nan 8.370 nan 0.000 0.561 86 E N -0.860 119.355 120.200 0.026 0.000 2.160 86 E HA -0.150 4.200 4.350 0.001 0.000 0.195 86 E C 1.068 177.674 176.600 0.011 0.000 0.991 86 E CA 1.369 57.779 56.400 0.017 0.000 0.810 86 E CB -0.576 29.132 29.700 0.013 0.000 0.742 86 E HN 0.513 nan 8.360 nan 0.000 0.466 87 N N -0.645 118.063 118.700 0.013 0.000 2.336 87 N HA 0.146 4.886 4.740 0.001 0.000 0.189 87 N C 0.623 176.134 175.510 0.003 0.000 1.113 87 N CA 0.244 53.299 53.050 0.008 0.000 0.858 87 N CB 0.833 39.327 38.487 0.012 0.000 0.970 87 N HN 0.266 nan 8.380 nan 0.000 0.471 88 G N 0.928 109.731 108.800 0.005 0.000 2.179 88 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 88 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 88 G C -0.575 174.358 174.900 0.054 0.000 0.977 88 G CA -0.177 44.921 45.100 -0.003 0.000 0.641 88 G HN 0.274 nan 8.290 nan 0.000 0.533 89 D N -0.186 120.248 120.400 0.056 0.000 2.304 89 D HA 0.509 5.150 4.640 0.001 0.000 0.250 89 D C 1.522 177.870 176.300 0.079 0.000 1.107 89 D CA -0.243 53.794 54.000 0.061 0.000 0.885 89 D CB 1.314 42.133 40.800 0.032 0.000 1.192 89 D HN 0.159 nan 8.370 nan 0.000 0.436 90 L N 1.142 122.404 121.223 0.066 0.000 2.664 90 L HA 0.265 4.606 4.340 0.001 0.000 0.233 90 L C 1.284 178.141 176.870 -0.022 0.000 1.113 90 L CA 0.083 54.955 54.840 0.053 0.000 0.896 90 L CB 0.001 42.063 42.059 0.005 0.000 1.163 90 L HN 0.650 nan 8.230 nan 0.000 0.497 91 G N 0.917 109.691 108.800 -0.044 0.000 2.627 91 G HA2 -0.177 3.783 3.960 0.001 0.000 0.214 91 G HA3 -0.177 3.783 3.960 0.001 0.000 0.214 91 G C -2.638 172.177 174.900 -0.142 0.000 1.331 91 G CA -0.807 44.243 45.100 -0.082 0.000 0.891 91 G HN -0.039 nan 8.290 nan 0.000 0.539 92 P HA 0.343 nan 4.420 nan 0.000 0.225 92 P C 0.840 177.969 177.300 -0.286 0.000 1.768 92 P CA 0.335 63.310 63.100 -0.209 0.000 0.943 92 P CB -0.246 31.332 31.700 -0.204 0.000 1.936 93 V N -2.897 116.815 119.914 -0.336 0.000 3.610 93 V HA 0.162 4.283 4.120 0.001 0.000 0.285 93 V C 1.385 177.161 176.094 -0.529 0.000 1.012 93 V CA -0.363 61.638 62.300 -0.498 0.000 0.975 93 V CB -0.729 30.771 31.823 -0.538 0.000 1.247 93 V HN 0.150 nan 8.190 nan 0.000 0.424 94 Y N 1.240 121.218 120.300 -0.538 0.000 2.044 94 Y HA -0.377 4.173 4.550 0.001 0.000 0.212 94 Y C 2.725 178.002 175.900 -1.039 0.000 1.239 94 Y CA 2.752 60.291 58.100 -0.935 0.000 0.969 94 Y CB -1.749 35.754 38.460 -1.596 0.000 0.768 94 Y HN 0.787 nan 8.280 nan 0.000 0.544 95 G N -0.823 107.515 108.800 -0.771 0.000 2.505 95 G HA2 -0.380 3.580 3.960 0.001 0.000 0.220 95 G HA3 -0.380 3.580 3.960 0.001 0.000 0.220 95 G C 1.529 176.292 174.900 -0.228 0.000 1.145 95 G CA 1.617 46.409 45.100 -0.513 0.000 0.761 95 G HN 0.335 nan 8.290 nan 0.000 0.571 96 K N 0.096 120.360 120.400 -0.228 0.000 2.025 96 K HA -0.016 4.305 4.320 0.001 0.000 0.207 96 K C 2.621 179.234 176.600 0.023 0.000 1.049 96 K CA 1.191 57.417 56.287 -0.101 0.000 0.933 96 K CB -0.298 32.116 32.500 -0.143 0.000 0.714 96 K HN 0.190 nan 8.250 nan 0.000 0.438 97 Q N -0.640 119.176 119.800 0.026 0.000 2.119 97 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 97 Q C 1.997 178.268 176.000 0.450 0.000 0.972 97 Q CA 1.283 57.216 55.803 0.217 0.000 0.847 97 Q CB -0.485 28.379 28.738 0.209 0.000 0.903 97 Q HN 0.392 nan 8.270 nan 0.000 0.433 98 W N 1.406 122.781 121.300 0.126 0.000 2.354 98 W HA -0.111 4.550 4.660 0.002 0.000 0.315 98 W C 2.134 178.742 176.519 0.149 0.000 1.206 98 W CA 0.856 58.291 57.345 0.150 0.000 1.290 98 W CB -0.356 29.197 29.460 0.155 0.000 1.152 98 W HN 0.122 nan 8.180 nan 0.000 0.489 99 R N -0.816 119.908 120.500 0.372 0.000 2.254 99 R HA 0.302 4.642 4.340 0.001 0.000 0.195 99 R C 0.316 176.723 176.300 0.179 0.000 0.957 99 R CA 0.882 57.124 56.100 0.237 0.000 1.024 99 R CB -0.343 30.043 30.300 0.143 0.000 0.952 99 R HN 0.038 nan 8.270 nan 0.000 0.484 100 A N 0.307 123.253 122.820 0.210 0.000 3.399 100 A HA 0.106 4.427 4.320 0.001 0.000 0.262 100 A C -1.231 176.536 177.584 0.304 0.000 1.145 100 A CA -0.706 51.478 52.037 0.246 0.000 0.916 100 A CB -0.168 18.936 19.000 0.173 0.000 1.360 100 A HN 0.304 nan 8.150 nan 0.000 0.628 101 W N 4.283 125.632 121.300 0.082 0.000 2.469 101 W HA 0.304 4.966 4.660 0.003 0.000 0.321 101 W C -2.848 173.620 176.519 -0.084 0.000 1.415 101 W CA -1.681 55.673 57.345 0.015 0.000 1.308 101 W CB 0.788 30.256 29.460 0.013 0.000 1.368 101 W HN 0.360 nan 8.180 nan 0.000 0.546 102 P HA 0.046 nan 4.420 nan 0.000 0.282 102 P C 0.105 177.332 177.300 -0.121 0.000 1.262 102 P CA 0.231 63.103 63.100 -0.380 0.000 0.773 102 P CB 1.351 32.828 31.700 -0.370 0.000 0.879 103 T N 1.225 115.728 114.554 -0.084 0.000 2.862 103 T HA 0.414 4.765 4.350 0.001 0.000 0.276 103 T C -1.741 172.945 174.700 -0.024 0.000 0.974 103 T CA -1.737 60.392 62.100 0.049 0.000 0.966 103 T CB 0.227 69.121 68.868 0.044 0.000 1.072 103 T HN 0.104 nan 8.240 nan 0.000 0.538 104 P HA 0.129 nan 4.420 nan 0.000 0.227 104 P C 0.805 178.102 177.300 -0.006 0.000 1.161 104 P CA 0.437 63.535 63.100 -0.003 0.000 0.788 104 P CB 0.096 31.805 31.700 0.014 0.000 0.822 105 D N -1.124 119.276 120.400 0.000 0.000 2.371 105 D HA 0.017 4.658 4.640 0.001 0.000 0.221 105 D C 1.567 177.871 176.300 0.007 0.000 0.986 105 D CA 1.313 55.316 54.000 0.005 0.000 0.899 105 D CB -0.107 40.700 40.800 0.011 0.000 0.902 105 D HN 0.203 nan 8.370 nan 0.000 0.530 106 G N 0.706 109.500 108.800 -0.010 0.000 2.176 106 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 106 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 106 G C 0.580 175.508 174.900 0.047 0.000 0.986 106 G CA -0.367 44.743 45.100 0.016 0.000 0.643 106 G HN 0.102 nan 8.290 nan 0.000 0.522 107 R N 0.169 120.673 120.500 0.007 0.000 2.580 107 R HA 0.691 5.032 4.340 0.001 0.000 0.267 107 R C -0.340 175.914 176.300 -0.077 0.000 1.125 107 R CA -0.186 55.951 56.100 0.061 0.000 1.188 107 R CB 0.155 30.481 30.300 0.044 0.000 1.155 107 R HN 0.496 nan 8.270 nan 0.000 0.586 108 H N -0.802 118.306 119.070 0.064 0.000 2.771 108 H HA 0.478 5.035 4.556 0.001 0.000 0.361 108 H C -0.560 174.823 175.328 0.091 0.000 1.108 108 H CA -0.380 55.722 56.048 0.089 0.000 1.201 108 H CB 1.567 31.363 29.762 0.057 0.000 1.681 108 H HN 0.288 nan 8.280 nan 0.000 0.534 109 I N 1.874 122.565 120.570 0.200 0.000 2.378 109 I HA 0.128 4.299 4.170 0.001 0.000 0.291 109 I C -0.374 175.834 176.117 0.151 0.000 0.992 109 I CA -0.666 60.712 61.300 0.131 0.000 1.154 109 I CB 1.465 39.490 38.000 0.041 0.000 1.315 109 I HN 0.563 nan 8.210 nan 0.000 0.448 110 D N 6.213 126.682 120.400 0.115 0.000 2.468 110 D HA 0.133 4.774 4.640 0.001 0.000 0.218 110 D C 0.828 177.190 176.300 0.104 0.000 1.155 110 D CA -0.052 54.026 54.000 0.130 0.000 0.924 110 D CB 0.922 41.787 40.800 0.109 0.000 1.029 110 D HN 0.481 nan 8.370 nan 0.000 0.515 111 Q N 2.626 122.483 119.800 0.095 0.000 2.224 111 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 111 Q C 1.596 177.601 176.000 0.009 0.000 0.970 111 Q CA 0.692 56.495 55.803 0.001 0.000 0.865 111 Q CB 0.492 29.186 28.738 -0.074 0.000 0.922 111 Q HN 0.584 nan 8.270 nan 0.000 0.445 112 I N 0.523 121.162 120.570 0.114 0.000 2.163 112 I HA -0.188 3.983 4.170 0.001 0.000 0.240 112 I C 2.150 178.331 176.117 0.107 0.000 1.081 112 I CA 1.444 62.817 61.300 0.122 0.000 1.353 112 I CB -1.422 36.757 38.000 0.298 0.000 1.054 112 I HN 0.165 nan 8.210 nan 0.000 0.407 113 T N 0.762 115.450 114.554 0.223 0.000 2.720 113 T HA -0.158 4.193 4.350 0.001 0.000 0.268 113 T C 1.928 176.665 174.700 0.063 0.000 1.037 113 T CA 2.020 64.229 62.100 0.181 0.000 1.144 113 T CB -0.349 68.652 68.868 0.222 0.000 0.864 113 T HN 0.342 nan 8.240 nan 0.000 0.444 114 T N 2.300 116.878 114.554 0.039 0.000 2.652 114 T HA -0.139 4.212 4.350 0.001 0.000 0.267 114 T C 2.316 176.994 174.700 -0.038 0.000 1.039 114 T CA 1.801 63.897 62.100 -0.007 0.000 1.153 114 T CB -0.672 68.179 68.868 -0.028 0.000 0.863 114 T HN 0.447 nan 8.240 nan 0.000 0.428 115 V N 0.437 120.315 119.914 -0.060 0.000 2.407 115 V HA -0.081 4.040 4.120 0.001 0.000 0.248 115 V C 2.361 178.375 176.094 -0.134 0.000 1.055 115 V CA 1.407 63.650 62.300 -0.095 0.000 1.049 115 V CB -1.224 30.536 31.823 -0.106 0.000 0.662 115 V HN 0.418 nan 8.190 nan 0.000 0.455 116 L N 0.443 121.593 121.223 -0.121 0.000 2.012 116 L HA -0.172 4.169 4.340 0.001 0.000 0.210 116 L C 2.874 179.694 176.870 -0.083 0.000 1.073 116 L CA 2.252 57.018 54.840 -0.124 0.000 0.748 116 L CB -0.750 41.255 42.059 -0.091 0.000 0.891 116 L HN 0.453 nan 8.230 nan 0.000 0.431 117 N N -0.504 118.166 118.700 -0.049 0.000 2.244 117 N HA -0.183 4.558 4.740 0.001 0.000 0.183 117 N C 1.790 177.275 175.510 -0.043 0.000 1.016 117 N CA 1.091 54.121 53.050 -0.034 0.000 0.866 117 N CB 0.027 38.505 38.487 -0.015 0.000 0.980 117 N HN 0.510 nan 8.380 nan 0.000 0.430 118 Q N 0.059 119.827 119.800 -0.052 0.000 2.083 118 Q HA -0.027 4.313 4.340 0.001 0.000 0.198 118 Q C 1.838 177.803 176.000 -0.057 0.000 0.969 118 Q CA 0.633 56.407 55.803 -0.048 0.000 0.838 118 Q CB 0.040 28.752 28.738 -0.043 0.000 0.900 118 Q HN 0.143 nan 8.270 nan 0.000 0.436 119 L N 1.183 122.354 121.223 -0.085 0.000 2.083 119 L HA -0.192 4.149 4.340 0.001 0.000 0.209 119 L C 1.877 178.703 176.870 -0.074 0.000 1.083 119 L CA 1.854 56.636 54.840 -0.097 0.000 0.752 119 L CB -0.355 41.606 42.059 -0.163 0.000 0.899 119 L HN 0.098 nan 8.230 nan 0.000 0.433 120 K N -1.245 119.116 120.400 -0.065 0.000 2.098 120 K HA 0.022 4.343 4.320 0.001 0.000 0.203 120 K C 1.556 178.133 176.600 -0.039 0.000 1.051 120 K CA 0.929 57.187 56.287 -0.048 0.000 0.957 120 K CB 0.027 32.502 32.500 -0.042 0.000 0.738 120 K HN 0.302 nan 8.250 nan 0.000 0.447 121 N N 0.422 119.100 118.700 -0.036 0.000 2.388 121 N HA -0.056 4.685 4.740 0.001 0.000 0.176 121 N C -0.235 175.257 175.510 -0.030 0.000 1.062 121 N CA 0.795 53.827 53.050 -0.029 0.000 0.895 121 N CB 0.626 39.099 38.487 -0.023 0.000 1.018 121 N HN 0.067 nan 8.380 nan 0.000 0.456 122 D N -0.024 120.355 120.400 -0.034 0.000 3.060 122 D HA 0.150 4.790 4.640 0.001 0.000 0.326 122 D C -1.941 174.335 176.300 -0.040 0.000 1.253 122 D CA -1.345 52.635 54.000 -0.033 0.000 0.737 122 D CB 0.783 41.568 40.800 -0.026 0.000 1.260 122 D HN -0.051 nan 8.370 nan 0.000 0.542 123 P HA -0.094 nan 4.420 nan 0.000 0.223 123 P C 0.427 177.675 177.300 -0.087 0.000 1.144 123 P CA 0.801 63.862 63.100 -0.065 0.000 0.783 123 P CB 0.537 32.194 31.700 -0.072 0.000 0.771 124 D N -0.636 119.718 120.400 -0.075 0.000 2.349 124 D HA 0.011 4.651 4.640 0.001 0.000 0.215 124 D C 0.903 177.179 176.300 -0.041 0.000 1.016 124 D CA 0.323 54.272 54.000 -0.084 0.000 0.870 124 D CB -0.245 40.517 40.800 -0.064 0.000 0.917 124 D HN 0.114 nan 8.370 nan 0.000 0.524 125 S N 0.175 115.861 115.700 -0.022 0.000 2.563 125 S HA 0.030 4.501 4.470 0.001 0.000 0.284 125 S C 1.052 175.673 174.600 0.035 0.000 1.331 125 S CA -0.024 58.178 58.200 0.002 0.000 1.047 125 S CB 0.616 63.815 63.200 -0.003 0.000 0.859 125 S HN 0.102 nan 8.310 nan 0.000 0.514 126 R N 2.123 122.649 120.500 0.043 0.000 2.507 126 R HA 0.242 4.583 4.340 0.001 0.000 0.298 126 R C 0.521 176.853 176.300 0.054 0.000 0.999 126 R CA -0.018 56.127 56.100 0.074 0.000 1.082 126 R CB 0.287 30.629 30.300 0.070 0.000 1.246 126 R HN 0.528 nan 8.270 nan 0.000 0.553 127 R N 0.510 121.027 120.500 0.029 0.000 2.629 127 R HA 0.299 4.640 4.340 0.001 0.000 0.386 127 R C -0.229 176.057 176.300 -0.022 0.000 1.071 127 R CA -0.152 55.948 56.100 -0.001 0.000 1.104 127 R CB 0.673 30.963 30.300 -0.017 0.000 1.370 127 R HN 0.049 nan 8.270 nan 0.000 0.574 128 I N 2.360 122.941 120.570 0.019 0.000 2.278 128 I HA 0.188 4.359 4.170 0.001 0.000 0.300 128 I C -0.221 175.896 176.117 -0.001 0.000 1.174 128 I CA 0.360 61.683 61.300 0.038 0.000 1.347 128 I CB -0.006 38.073 38.000 0.131 0.000 1.473 128 I HN 0.039 nan 8.210 nan 0.000 0.595 129 I N 5.335 125.809 120.570 -0.161 0.000 2.730 129 I HA 0.482 4.653 4.170 0.001 0.000 0.298 129 I C -0.692 175.085 176.117 -0.568 0.000 1.089 129 I CA -0.928 60.118 61.300 -0.423 0.000 1.041 129 I CB 2.829 40.526 38.000 -0.505 0.000 1.235 129 I HN -0.016 nan 8.210 nan 0.000 0.423 130 V N 3.479 122.823 119.914 -0.949 0.000 2.531 130 V HA 0.473 4.594 4.120 0.001 0.000 0.301 130 V C -0.468 175.100 176.094 -0.876 0.000 1.034 130 V CA -0.459 61.249 62.300 -0.988 0.000 0.865 130 V CB 1.819 32.693 31.823 -1.581 0.000 0.995 130 V HN 0.743 nan 8.190 nan 0.000 0.424 131 S N 3.066 118.534 115.700 -0.386 0.000 2.500 131 S HA 0.750 5.220 4.470 0.001 0.000 0.301 131 S C 0.565 175.419 174.600 0.423 0.000 1.092 131 S CA 0.261 58.483 58.200 0.037 0.000 1.030 131 S CB 1.940 65.228 63.200 0.145 0.000 1.031 131 S HN 0.996 nan 8.310 nan 0.000 0.483 132 A N 4.273 127.431 122.820 0.562 0.000 2.343 132 A HA 0.260 4.581 4.320 0.001 0.000 0.223 132 A C 0.493 178.318 177.584 0.401 0.000 1.214 132 A CA -0.442 51.909 52.037 0.524 0.000 0.900 132 A CB 0.007 19.318 19.000 0.518 0.000 0.942 132 A HN 0.854 nan 8.150 nan 0.000 0.507 133 W N 2.520 124.036 121.300 0.360 0.000 2.081 133 W HA 0.202 4.863 4.660 0.003 0.000 0.433 133 W C -0.548 176.131 176.519 0.267 0.000 0.876 133 W CA -0.412 57.083 57.345 0.250 0.000 1.631 133 W CB 0.076 29.684 29.460 0.246 0.000 1.757 133 W HN 0.223 nan 8.180 nan 0.000 0.298 134 N N 3.983 122.521 118.700 -0.269 0.000 2.645 134 N HA 0.032 4.773 4.740 0.001 0.000 0.233 134 N C 0.947 176.169 175.510 -0.480 0.000 1.058 134 N CA -0.001 52.729 53.050 -0.534 0.000 0.942 134 N CB 0.993 38.820 38.487 -1.100 0.000 1.210 134 N HN 0.130 nan 8.380 nan 0.000 0.512 135 V N 3.159 122.917 119.914 -0.260 0.000 2.317 135 V HA -0.270 3.851 4.120 0.001 0.000 0.251 135 V C 2.380 178.347 176.094 -0.212 0.000 1.065 135 V CA 2.439 64.616 62.300 -0.205 0.000 1.049 135 V CB -0.982 30.856 31.823 0.024 0.000 0.651 135 V HN 0.720 nan 8.190 nan 0.000 0.450 136 G N -1.035 107.644 108.800 -0.201 0.000 2.462 136 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 136 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 136 G C 1.283 176.042 174.900 -0.235 0.000 1.121 136 G CA 0.851 45.837 45.100 -0.192 0.000 0.758 136 G HN 0.627 nan 8.290 nan 0.000 0.559 137 E N -0.533 119.472 120.200 -0.326 0.000 2.603 137 E HA 0.285 4.636 4.350 0.001 0.000 0.211 137 E C 1.947 178.368 176.600 -0.299 0.000 0.995 137 E CA -0.387 55.835 56.400 -0.297 0.000 0.990 137 E CB 0.351 29.849 29.700 -0.336 0.000 1.036 137 E HN 0.306 nan 8.360 nan 0.000 0.475 138 L N 1.946 122.966 121.223 -0.339 0.000 2.079 138 L HA -0.222 4.118 4.340 0.001 0.000 0.210 138 L C 2.136 178.878 176.870 -0.213 0.000 1.081 138 L CA 1.468 56.098 54.840 -0.350 0.000 0.752 138 L CB -0.425 41.389 42.059 -0.408 0.000 0.896 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 D N -0.262 120.043 120.400 -0.158 0.000 2.378 139 D HA -0.185 4.456 4.640 0.001 0.000 0.222 139 D C 1.524 177.772 176.300 -0.086 0.000 0.980 139 D CA 0.880 54.822 54.000 -0.097 0.000 0.907 139 D CB -0.078 40.678 40.800 -0.074 0.000 0.899 139 D HN 0.344 nan 8.370 nan 0.000 0.527 140 K N -0.703 119.627 120.400 -0.116 0.000 2.354 140 K HA 0.217 4.538 4.320 0.001 0.000 0.194 140 K C 0.759 177.301 176.600 -0.096 0.000 1.038 140 K CA -0.116 56.113 56.287 -0.097 0.000 1.052 140 K CB 0.535 32.966 32.500 -0.114 0.000 0.861 140 K HN 0.143 nan 8.250 nan 0.000 0.535 141 M N 0.314 119.839 119.600 -0.124 0.000 2.249 141 M HA 0.174 4.655 4.480 0.001 0.000 0.351 141 M C 1.151 177.428 176.300 -0.039 0.000 1.180 141 M CA -0.247 54.980 55.300 -0.122 0.000 1.127 141 M CB 1.442 33.919 32.600 -0.203 0.000 1.546 141 M HN 0.028 nan 8.290 nan 0.000 0.461 142 A N 3.138 125.965 122.820 0.011 0.000 2.019 142 A HA 0.070 4.391 4.320 0.001 0.000 0.219 142 A C 0.457 178.139 177.584 0.163 0.000 1.164 142 A CA 1.318 53.431 52.037 0.127 0.000 0.644 142 A CB 0.052 19.183 19.000 0.218 0.000 0.805 142 A HN 0.635 nan 8.150 nan 0.000 0.449 143 L N -2.531 118.739 121.223 0.078 0.000 2.505 143 L HA 0.666 5.007 4.340 0.001 0.000 0.259 143 L C -0.264 176.604 176.870 -0.004 0.000 0.952 143 L CA -0.290 54.594 54.840 0.073 0.000 0.840 143 L CB 1.435 43.525 42.059 0.050 0.000 1.358 143 L HN 0.182 nan 8.230 nan 0.000 0.409 144 A N 4.885 127.726 122.820 0.034 0.000 2.425 144 A HA 0.646 4.966 4.320 0.001 0.000 0.249 144 A C -2.368 175.275 177.584 0.099 0.000 1.084 144 A CA -0.936 51.101 52.037 -0.001 0.000 0.781 144 A CB -0.721 18.355 19.000 0.126 0.000 1.019 144 A HN 0.603 nan 8.150 nan 0.000 0.490 145 P HA 0.113 nan 4.420 nan 0.000 0.264 145 P C 0.186 177.750 177.300 0.439 0.000 1.183 145 P CA -0.209 62.950 63.100 0.098 0.000 0.763 145 P CB 0.514 32.242 31.700 0.046 0.000 0.807 146 C N 0.792 120.392 119.300 0.499 0.000 2.543 146 C HA 0.029 4.489 4.460 0.001 0.000 0.289 146 C C 0.987 176.283 174.990 0.511 0.000 1.368 146 C CA 0.239 59.548 59.018 0.485 0.000 1.778 146 C CB -1.533 26.507 27.740 0.500 0.000 2.155 146 C HN 0.679 nan 8.230 nan 0.000 0.529 147 H N -0.230 119.171 119.070 0.552 0.000 2.908 147 H HA 0.601 5.158 4.556 0.001 0.000 0.269 147 H C 0.686 176.413 175.328 0.666 0.000 1.303 147 H CA 0.179 56.512 56.048 0.475 0.000 1.341 147 H CB 0.376 30.400 29.762 0.436 0.000 1.519 147 H HN 0.261 nan 8.280 nan 0.000 0.505 148 A N 3.549 126.719 122.820 0.584 0.000 2.081 148 A HA 0.145 4.466 4.320 0.001 0.000 0.214 148 A C 0.072 178.075 177.584 0.699 0.000 1.158 148 A CA 0.368 52.783 52.037 0.630 0.000 0.724 148 A CB 0.038 19.343 19.000 0.507 0.000 0.826 148 A HN 0.637 nan 8.150 nan 0.000 0.463 149 F N -0.554 119.655 119.950 0.432 0.000 2.654 149 F HA 0.504 5.031 4.527 0.001 0.000 0.314 149 F C -1.924 174.073 175.800 0.329 0.000 1.116 149 F CA -2.086 56.082 58.000 0.280 0.000 1.017 149 F CB 0.921 40.004 39.000 0.139 0.000 1.285 149 F HN 0.184 nan 8.300 nan 0.000 0.448 150 F N 3.259 123.109 119.950 -0.167 0.000 2.619 150 F HA 0.697 5.225 4.527 0.001 0.000 0.308 150 F C -1.565 174.003 175.800 -0.387 0.000 1.097 150 F CA -0.829 57.080 58.000 -0.153 0.000 0.953 150 F CB 1.839 40.801 39.000 -0.062 0.000 1.287 150 F HN 0.707 nan 8.300 nan 0.000 0.446 151 Q N 2.439 122.179 119.800 -0.099 0.000 2.375 151 Q HA 0.592 4.933 4.340 0.001 0.000 0.271 151 Q C -2.102 173.800 176.000 -0.163 0.000 1.074 151 Q CA -0.668 55.048 55.803 -0.145 0.000 0.808 151 Q CB 2.153 30.891 28.738 0.001 0.000 1.327 151 Q HN 0.730 nan 8.270 nan 0.000 0.441 152 F N 1.953 121.982 119.950 0.132 0.000 2.450 152 F HA 0.583 5.111 4.527 0.001 0.000 0.328 152 F C -0.681 175.252 175.800 0.221 0.000 1.068 152 F CA -0.424 57.680 58.000 0.173 0.000 1.007 152 F CB 1.334 40.405 39.000 0.117 0.000 1.251 152 F HN 0.543 nan 8.300 nan 0.000 0.492 153 Y N 0.398 120.857 120.300 0.266 0.000 2.480 153 Y HA 0.630 5.181 4.550 0.001 0.000 0.329 153 Y C -2.018 173.957 175.900 0.126 0.000 1.127 153 Y CA -1.031 57.157 58.100 0.147 0.000 1.037 153 Y CB 1.346 39.866 38.460 0.100 0.000 1.320 153 Y HN 0.350 nan 8.280 nan 0.000 0.446 154 V N 4.500 124.205 119.914 -0.348 0.000 2.680 154 V HA 1.007 5.128 4.120 0.001 0.000 0.309 154 V C -0.707 175.102 176.094 -0.475 0.000 1.052 154 V CA -0.167 61.978 62.300 -0.257 0.000 0.908 154 V CB 1.381 33.115 31.823 -0.147 0.000 1.001 154 V HN 1.032 nan 8.190 nan 0.000 0.431 155 A N 2.336 125.034 122.820 -0.205 0.000 2.582 155 A HA 0.655 4.976 4.320 0.001 0.000 0.297 155 A C -0.557 177.014 177.584 -0.020 0.000 1.059 155 A CA -0.471 51.487 52.037 -0.130 0.000 0.705 155 A CB 1.169 20.148 19.000 -0.034 0.000 1.279 155 A HN 0.834 nan 8.150 nan 0.000 0.404 156 D N 0.899 121.290 120.400 -0.015 0.000 2.811 156 D HA -0.173 4.468 4.640 0.001 0.000 0.231 156 D C 1.125 177.426 176.300 0.001 0.000 1.157 156 D CA 3.064 57.066 54.000 0.004 0.000 0.716 156 D CB -1.437 39.379 40.800 0.026 0.000 1.077 156 D HN 2.344 nan 8.370 nan 0.000 0.428 157 G N -0.575 108.216 108.800 -0.015 0.000 2.203 157 G HA2 -0.377 3.584 3.960 0.001 0.000 0.263 157 G HA3 -0.377 3.584 3.960 0.001 0.000 0.263 157 G C 0.166 175.067 174.900 0.001 0.000 1.012 157 G CA 0.912 46.005 45.100 -0.012 0.000 0.749 157 G HN 0.511 nan 8.290 nan 0.000 0.512 158 K N -0.852 119.556 120.400 0.013 0.000 2.316 158 K HA 0.639 4.960 4.320 0.001 0.000 0.251 158 K C -0.729 175.909 176.600 0.063 0.000 0.934 158 K CA -1.129 55.180 56.287 0.038 0.000 0.802 158 K CB 2.189 34.725 32.500 0.060 0.000 1.171 158 K HN 0.084 nan 8.250 nan 0.000 0.426 159 L N 1.920 123.188 121.223 0.075 0.000 2.257 159 L HA 0.338 4.679 4.340 0.001 0.000 0.290 159 L C -0.818 176.179 176.870 0.211 0.000 1.044 159 L CA 0.382 55.303 54.840 0.134 0.000 0.810 159 L CB 1.280 43.395 42.059 0.095 0.000 1.193 159 L HN 0.493 nan 8.230 nan 0.000 0.425 160 S N 3.465 119.344 115.700 0.298 0.000 2.664 160 S HA 0.712 5.183 4.470 0.001 0.000 0.304 160 S C -1.215 173.581 174.600 0.326 0.000 1.099 160 S CA -0.582 57.796 58.200 0.296 0.000 1.003 160 S CB 1.642 65.008 63.200 0.278 0.000 1.092 160 S HN 0.813 nan 8.310 nan 0.000 0.525 161 C N 1.832 121.285 119.300 0.256 0.000 2.686 161 C HA 0.674 5.135 4.460 0.001 0.000 0.318 161 C C -1.264 173.808 174.990 0.137 0.000 1.160 161 C CA -0.344 58.752 59.018 0.131 0.000 1.396 161 C CB 1.176 28.987 27.740 0.119 0.000 1.924 161 C HN 0.965 nan 8.230 nan 0.000 0.471 162 Q N 4.575 124.392 119.800 0.029 0.000 2.330 162 Q HA 0.652 4.993 4.340 0.001 0.000 0.269 162 Q C -1.741 174.287 176.000 0.048 0.000 1.022 162 Q CA -0.532 55.261 55.803 -0.017 0.000 0.796 162 Q CB 1.675 30.391 28.738 -0.038 0.000 1.271 162 Q HN 0.882 nan 8.270 nan 0.000 0.450 163 L N 4.699 125.901 121.223 -0.035 0.000 2.334 163 L HA 0.527 4.867 4.340 0.001 0.000 0.276 163 L C -1.808 174.983 176.870 -0.131 0.000 1.014 163 L CA -0.835 53.996 54.840 -0.015 0.000 0.815 163 L CB 1.459 43.435 42.059 -0.138 0.000 1.268 163 L HN 0.850 nan 8.230 nan 0.000 0.428 164 Y N 3.872 124.134 120.300 -0.063 0.000 2.328 164 Y HA 0.325 4.875 4.550 0.001 0.000 0.333 164 Y C -0.483 175.352 175.900 -0.109 0.000 0.958 164 Y CA -0.412 57.577 58.100 -0.185 0.000 1.167 164 Y CB 1.288 39.678 38.460 -0.118 0.000 1.151 164 Y HN 0.596 nan 8.280 nan 0.000 0.470 165 Q N 6.579 125.973 119.800 -0.676 0.000 2.394 165 Q HA 0.277 4.618 4.340 0.001 0.000 0.259 165 Q C 0.712 176.490 176.000 -0.370 0.000 1.021 165 Q CA -0.681 54.977 55.803 -0.241 0.000 0.805 165 Q CB 0.921 29.638 28.738 -0.035 0.000 1.226 165 Q HN 0.975 nan 8.270 nan 0.000 0.476 166 R N 1.192 121.666 120.500 -0.043 0.000 2.120 166 R HA 0.013 4.354 4.340 0.001 0.000 0.234 166 R C 0.535 176.895 176.300 0.100 0.000 1.123 166 R CA 0.890 57.020 56.100 0.051 0.000 0.975 166 R CB 0.086 30.429 30.300 0.072 0.000 0.866 166 R HN 0.264 nan 8.270 nan 0.000 0.446 167 S N -0.758 115.045 115.700 0.172 0.000 2.571 167 S HA 0.481 4.952 4.470 0.001 0.000 0.284 167 S C -1.624 173.124 174.600 0.247 0.000 1.128 167 S CA -0.815 57.544 58.200 0.266 0.000 0.970 167 S CB 1.929 65.329 63.200 0.334 0.000 1.039 167 S HN 0.377 nan 8.310 nan 0.000 0.485 168 C N 5.294 124.667 119.300 0.122 0.000 2.516 168 C HA 0.633 5.093 4.460 0.001 0.000 0.338 168 C C -0.005 174.791 174.990 -0.323 0.000 1.132 168 C CA -0.663 58.387 59.018 0.053 0.000 1.310 168 C CB -0.438 27.480 27.740 0.297 0.000 1.898 168 C HN 1.001 nan 8.230 nan 0.000 0.452 169 C N 7.261 126.537 119.300 -0.039 0.000 2.192 169 C HA 0.385 4.845 4.460 0.001 0.000 0.337 169 C C 1.659 176.729 174.990 0.133 0.000 1.103 169 C CA -0.074 58.999 59.018 0.092 0.000 1.581 169 C CB -1.449 26.521 27.740 0.384 0.000 2.070 169 C HN 0.869 nan 8.230 nan 0.000 0.485 170 V N 5.268 125.224 119.914 0.071 0.000 2.250 170 V HA -0.253 3.868 4.120 0.001 0.000 0.250 170 V C 1.941 178.189 176.094 0.256 0.000 1.060 170 V CA 2.754 65.123 62.300 0.114 0.000 1.030 170 V CB -1.045 30.793 31.823 0.026 0.000 0.643 170 V HN 0.898 nan 8.190 nan 0.000 0.445 171 F N -0.761 119.300 119.950 0.186 0.000 2.146 171 F HA -0.095 4.432 4.527 0.001 0.000 0.298 171 F C 1.974 177.844 175.800 0.117 0.000 1.096 171 F CA 1.698 59.799 58.000 0.168 0.000 1.275 171 F CB -0.001 39.048 39.000 0.081 0.000 1.008 171 F HN 0.058 nan 8.300 nan 0.000 0.480 172 L N -0.613 120.784 121.223 0.289 0.000 2.200 172 L HA 0.308 4.649 4.340 0.001 0.000 0.200 172 L C 2.394 179.297 176.870 0.055 0.000 1.072 172 L CA 1.758 56.687 54.840 0.148 0.000 0.787 172 L CB -1.049 41.148 42.059 0.230 0.000 0.957 172 L HN 0.153 nan 8.230 nan 0.000 0.459 173 G N -1.341 107.512 108.800 0.088 0.000 2.492 173 G HA2 -0.109 3.852 3.960 0.001 0.000 0.214 173 G HA3 -0.109 3.852 3.960 0.001 0.000 0.214 173 G C 1.465 176.402 174.900 0.062 0.000 1.147 173 G CA 0.462 45.592 45.100 0.050 0.000 0.809 173 G HN 0.242 nan 8.290 nan 0.000 0.533 174 L N 1.755 122.986 121.223 0.014 0.000 2.013 174 L HA 0.019 4.360 4.340 0.001 0.000 0.212 174 L C -0.006 176.729 176.870 -0.226 0.000 1.073 174 L CA 2.012 56.782 54.840 -0.116 0.000 0.753 174 L CB -1.007 40.964 42.059 -0.148 0.000 0.890 174 L HN 0.080 nan 8.230 nan 0.000 0.432 175 P HA -0.188 nan 4.420 nan 0.000 0.216 175 P C 1.671 178.838 177.300 -0.222 0.000 1.150 175 P CA 1.554 64.414 63.100 -0.399 0.000 0.837 175 P CB -0.133 31.325 31.700 -0.402 0.000 0.786 176 F N -0.018 119.800 119.950 -0.220 0.000 2.075 176 F HA -0.183 4.345 4.527 0.002 0.000 0.297 176 F C 2.207 177.921 175.800 -0.144 0.000 1.113 176 F CA 1.413 59.319 58.000 -0.156 0.000 1.218 176 F CB -0.610 38.332 39.000 -0.097 0.000 0.984 176 F HN -0.108 nan 8.300 nan 0.000 0.472 177 N N 0.539 119.301 118.700 0.104 0.000 2.120 177 N HA -0.189 4.552 4.740 0.001 0.000 0.188 177 N C 1.979 177.501 175.510 0.020 0.000 1.024 177 N CA 1.439 54.540 53.050 0.085 0.000 0.852 177 N CB -0.392 38.172 38.487 0.129 0.000 1.003 177 N HN 0.198 nan 8.380 nan 0.000 0.424 178 I N 1.686 122.176 120.570 -0.134 0.000 2.099 178 I HA -0.230 3.941 4.170 0.001 0.000 0.239 178 I C 2.476 178.311 176.117 -0.470 0.000 1.066 178 I CA 1.060 62.202 61.300 -0.264 0.000 1.324 178 I CB -1.477 36.227 38.000 -0.493 0.000 1.037 178 I HN 0.039 nan 8.210 nan 0.000 0.401 179 A N -0.001 122.526 122.820 -0.488 0.000 1.978 179 A HA -0.235 4.086 4.320 0.001 0.000 0.220 179 A C 2.617 180.019 177.584 -0.303 0.000 1.170 179 A CA 2.246 53.955 52.037 -0.547 0.000 0.636 179 A CB -0.800 17.932 19.000 -0.448 0.000 0.810 179 A HN 0.463 nan 8.150 nan 0.000 0.448 180 S N -1.676 113.881 115.700 -0.237 0.000 2.348 180 S HA -0.175 4.295 4.470 0.001 0.000 0.221 180 S C 1.914 176.334 174.600 -0.300 0.000 1.033 180 S CA 1.682 59.760 58.200 -0.204 0.000 1.010 180 S CB -0.510 62.628 63.200 -0.103 0.000 0.891 180 S HN 0.615 nan 8.310 nan 0.000 0.442 181 Y N 1.601 121.656 120.300 -0.408 0.000 2.293 181 Y HA 0.126 4.676 4.550 0.001 0.000 0.291 181 Y C 2.659 178.219 175.900 -0.568 0.000 1.137 181 Y CA 0.676 58.444 58.100 -0.555 0.000 1.202 181 Y CB -0.794 37.162 38.460 -0.840 0.000 0.990 181 Y HN 0.365 nan 8.280 nan 0.000 0.537 182 A N -0.151 122.362 122.820 -0.511 0.000 1.933 182 A HA -0.169 4.152 4.320 0.001 0.000 0.218 182 A C 2.283 179.952 177.584 0.142 0.000 1.175 182 A CA 1.387 53.274 52.037 -0.249 0.000 0.628 182 A CB -0.956 17.767 19.000 -0.462 0.000 0.814 182 A HN 0.507 nan 8.150 nan 0.000 0.444 183 L N -1.248 120.008 121.223 0.055 0.000 2.056 183 L HA -0.131 4.210 4.340 0.001 0.000 0.207 183 L C 2.508 179.330 176.870 -0.079 0.000 1.078 183 L CA 1.278 56.090 54.840 -0.046 0.000 0.749 183 L CB -0.259 41.646 42.059 -0.257 0.000 0.901 183 L HN 0.473 nan 8.230 nan 0.000 0.433 184 L N -0.731 120.416 121.223 -0.126 0.000 2.083 184 L HA -0.176 4.165 4.340 0.001 0.000 0.209 184 L C 2.289 179.173 176.870 0.024 0.000 1.083 184 L CA 1.585 56.371 54.840 -0.091 0.000 0.752 184 L CB -0.374 41.580 42.059 -0.176 0.000 0.899 184 L HN -0.030 nan 8.230 nan 0.000 0.433 185 V N -0.865 119.097 119.914 0.080 0.000 2.343 185 V HA -0.320 3.801 4.120 0.001 0.000 0.247 185 V C 2.404 178.537 176.094 0.064 0.000 1.051 185 V CA 2.009 64.395 62.300 0.144 0.000 1.036 185 V CB -0.927 30.980 31.823 0.142 0.000 0.654 185 V HN 0.531 nan 8.190 nan 0.000 0.451 186 H N -0.793 118.286 119.070 0.015 0.000 2.353 186 H HA -0.115 4.442 4.556 0.001 0.000 0.300 186 H C 2.271 177.582 175.328 -0.028 0.000 1.090 186 H CA 2.098 58.151 56.048 0.008 0.000 1.327 186 H CB -0.269 29.493 29.762 -0.001 0.000 1.383 186 H HN 0.312 nan 8.280 nan 0.000 0.508 187 M N -0.955 118.657 119.600 0.020 0.000 2.077 187 M HA -0.183 4.298 4.480 0.001 0.000 0.261 187 M C 2.060 178.339 176.300 -0.035 0.000 1.070 187 M CA 1.279 56.502 55.300 -0.129 0.000 1.125 187 M CB -0.062 32.313 32.600 -0.374 0.000 1.339 187 M HN 0.233 nan 8.290 nan 0.000 0.409 188 M N 0.082 119.647 119.600 -0.059 0.000 2.106 188 M HA -0.190 4.291 4.480 0.001 0.000 0.259 188 M C 2.477 178.730 176.300 -0.077 0.000 1.068 188 M CA 2.046 57.279 55.300 -0.112 0.000 1.100 188 M CB -1.352 31.120 32.600 -0.215 0.000 1.351 188 M HN 0.401 nan 8.290 nan 0.000 0.404 189 A N -0.632 122.164 122.820 -0.039 0.000 1.877 189 A HA -0.224 4.097 4.320 0.001 0.000 0.216 189 A C 2.115 179.697 177.584 -0.003 0.000 1.186 189 A CA 1.823 53.843 52.037 -0.030 0.000 0.620 189 A CB -0.852 18.123 19.000 -0.043 0.000 0.822 189 A HN 0.613 nan 8.150 nan 0.000 0.443 190 Q N -1.179 118.643 119.800 0.035 0.000 2.124 190 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 190 Q C 2.086 178.117 176.000 0.052 0.000 0.977 190 Q CA 1.470 57.313 55.803 0.066 0.000 0.850 190 Q CB -0.092 28.728 28.738 0.138 0.000 0.901 190 Q HN 0.604 nan 8.270 nan 0.000 0.429 191 Q N -0.889 118.942 119.800 0.052 0.000 2.230 191 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 191 Q C 1.555 177.545 176.000 -0.018 0.000 0.963 191 Q CA 0.830 56.645 55.803 0.020 0.000 0.866 191 Q CB 0.091 28.834 28.738 0.009 0.000 0.931 191 Q HN 0.423 nan 8.270 nan 0.000 0.452 192 C N 0.981 120.262 119.300 -0.032 0.000 2.780 192 C HA 0.137 4.598 4.460 0.001 0.000 0.287 192 C C 0.082 175.054 174.990 -0.030 0.000 1.288 192 C CA -0.750 58.242 59.018 -0.043 0.000 1.713 192 C CB -0.603 27.095 27.740 -0.070 0.000 1.955 192 C HN 0.441 nan 8.230 nan 0.000 0.613 193 D N 1.221 121.611 120.400 -0.017 0.000 2.708 193 D HA -0.151 4.489 4.640 0.001 0.000 0.236 193 D C -0.185 176.106 176.300 -0.014 0.000 1.146 193 D CA 0.932 54.925 54.000 -0.011 0.000 0.662 193 D CB -0.822 39.971 40.800 -0.013 0.000 1.059 193 D HN 0.495 nan 8.370 nan 0.000 0.428 194 L N -0.174 121.039 121.223 -0.017 0.000 2.313 194 L HA 0.397 4.738 4.340 0.001 0.000 0.268 194 L C 0.976 177.838 176.870 -0.012 0.000 1.010 194 L CA -0.916 53.914 54.840 -0.016 0.000 0.814 194 L CB 1.475 43.522 42.059 -0.021 0.000 1.304 194 L HN -0.236 nan 8.230 nan 0.000 0.441 195 E N 0.883 121.079 120.200 -0.008 0.000 2.248 195 E HA 0.307 4.658 4.350 0.001 0.000 0.272 195 E C -0.740 175.848 176.600 -0.019 0.000 1.008 195 E CA -0.518 55.876 56.400 -0.010 0.000 0.856 195 E CB 2.280 31.982 29.700 0.004 0.000 1.120 195 E HN 0.350 nan 8.360 nan 0.000 0.397 196 V N -0.287 119.592 119.914 -0.058 0.000 2.775 196 V HA 0.650 4.771 4.120 0.001 0.000 0.299 196 V C 0.595 176.693 176.094 0.006 0.000 1.062 196 V CA 0.237 62.489 62.300 -0.079 0.000 1.063 196 V CB 1.011 32.673 31.823 -0.269 0.000 0.994 196 V HN 0.707 nan 8.190 nan 0.000 0.483 197 G N 2.563 111.399 108.800 0.060 0.000 3.414 197 G HA2 0.402 4.362 3.960 0.001 0.000 0.196 197 G HA3 0.402 4.362 3.960 0.001 0.000 0.196 197 G C -0.729 174.250 174.900 0.131 0.000 1.486 197 G CA -0.347 44.813 45.100 0.100 0.000 0.811 197 G HN 0.703 nan 8.290 nan 0.000 0.704 198 D N -0.186 120.310 120.400 0.159 0.000 2.181 198 D HA 0.428 5.069 4.640 0.001 0.000 0.248 198 D C -1.440 175.020 176.300 0.267 0.000 1.020 198 D CA -0.188 53.921 54.000 0.181 0.000 0.891 198 D CB 2.421 43.287 40.800 0.110 0.000 1.187 198 D HN 0.137 nan 8.370 nan 0.000 0.443 199 F N 1.942 121.987 119.950 0.157 0.000 2.375 199 F HA 0.375 4.903 4.527 0.001 0.000 0.361 199 F C -1.012 174.922 175.800 0.223 0.000 1.117 199 F CA -0.713 57.385 58.000 0.163 0.000 1.037 199 F CB 0.841 39.928 39.000 0.145 0.000 1.192 199 F HN -0.036 nan 8.300 nan 0.000 0.452 200 V N 6.490 126.189 119.914 -0.358 0.000 2.370 200 V HA 0.102 4.223 4.120 0.001 0.000 0.279 200 V C -0.949 174.762 176.094 -0.638 0.000 1.029 200 V CA -0.569 61.504 62.300 -0.379 0.000 0.870 200 V CB 1.131 32.832 31.823 -0.204 0.000 0.984 200 V HN 0.809 nan 8.190 nan 0.000 0.451 201 W N 4.588 125.500 121.300 -0.647 0.000 2.349 201 W HA 0.619 5.279 4.660 0.001 0.000 0.309 201 W C -0.137 176.220 176.519 -0.269 0.000 1.083 201 W CA -0.141 56.910 57.345 -0.491 0.000 1.224 201 W CB 1.548 30.850 29.460 -0.263 0.000 1.256 201 W HN 0.519 nan 8.180 nan 0.000 0.461 202 T N 5.166 119.132 114.554 -0.980 0.000 2.809 202 T HA 0.561 4.912 4.350 0.001 0.000 0.284 202 T C -0.035 173.735 174.700 -1.549 0.000 0.992 202 T CA -0.475 61.069 62.100 -0.926 0.000 0.957 202 T CB 1.160 69.731 68.868 -0.494 0.000 0.942 202 T HN 0.578 nan 8.240 nan 0.000 0.439 203 G N 1.175 109.116 108.800 -1.433 0.000 2.432 203 G HA2 0.620 4.581 3.960 0.001 0.000 0.331 203 G HA3 0.620 4.581 3.960 0.001 0.000 0.331 203 G C 0.535 174.985 174.900 -0.749 0.000 1.170 203 G CA -0.545 43.835 45.100 -1.200 0.000 0.943 203 G HN 0.773 nan 8.290 nan 0.000 0.483 204 G N -0.226 108.201 108.800 -0.621 0.000 2.722 204 G HA2 0.160 4.120 3.960 0.001 0.000 0.201 204 G HA3 0.160 4.120 3.960 0.001 0.000 0.201 204 G C -0.083 174.792 174.900 -0.041 0.000 1.926 204 G CA 0.077 44.942 45.100 -0.391 0.000 0.872 204 G HN 0.564 nan 8.290 nan 0.000 0.581 205 D N 1.584 122.131 120.400 0.246 0.000 2.374 205 D HA 0.289 4.930 4.640 0.001 0.000 0.240 205 D C -0.452 176.024 176.300 0.293 0.000 1.229 205 D CA 0.083 54.299 54.000 0.360 0.000 0.895 205 D CB 0.073 41.083 40.800 0.349 0.000 1.046 205 D HN -0.012 nan 8.370 nan 0.000 0.498 206 T N 4.529 119.206 114.554 0.206 0.000 2.749 206 T HA 0.466 4.817 4.350 0.001 0.000 0.287 206 T C -0.279 174.456 174.700 0.059 0.000 0.970 206 T CA -0.589 61.565 62.100 0.090 0.000 0.980 206 T CB 0.664 69.614 68.868 0.138 0.000 0.924 206 T HN 0.509 nan 8.240 nan 0.000 0.456 207 H N 0.740 119.845 119.070 0.057 0.000 2.977 207 H HA 0.798 5.354 4.556 0.001 0.000 0.350 207 H C -1.735 173.589 175.328 -0.006 0.000 1.238 207 H CA -1.418 54.617 56.048 -0.022 0.000 1.124 207 H CB 0.632 30.322 29.762 -0.120 0.000 1.866 207 H HN 0.287 nan 8.280 nan 0.000 0.550 208 L N 1.729 123.011 121.223 0.099 0.000 2.365 208 L HA 0.382 4.723 4.340 0.001 0.000 0.273 208 L C -1.102 175.802 176.870 0.057 0.000 1.000 208 L CA -0.810 54.114 54.840 0.140 0.000 0.819 208 L CB 0.913 43.033 42.059 0.101 0.000 1.284 208 L HN 0.703 nan 8.230 nan 0.000 0.418 209 Y N 1.331 121.656 120.300 0.041 0.000 2.301 209 Y HA 0.118 4.669 4.550 0.001 0.000 0.328 209 Y C 1.846 177.680 175.900 -0.110 0.000 1.242 209 Y CA 0.361 58.385 58.100 -0.127 0.000 1.323 209 Y CB 1.100 39.300 38.460 -0.433 0.000 1.266 209 Y HN 0.696 nan 8.280 nan 0.000 0.527 210 S N 0.953 116.699 115.700 0.076 0.000 2.387 210 S HA -0.228 4.243 4.470 0.001 0.000 0.230 210 S C 1.182 175.808 174.600 0.045 0.000 1.035 210 S CA 1.712 59.942 58.200 0.051 0.000 1.014 210 S CB -0.442 62.782 63.200 0.041 0.000 0.836 210 S HN 0.791 nan 8.310 nan 0.000 0.466 211 N N 0.408 119.118 118.700 0.016 0.000 2.362 211 N HA 0.021 4.762 4.740 0.001 0.000 0.211 211 N C 0.297 175.890 175.510 0.138 0.000 1.170 211 N CA 0.269 53.339 53.050 0.033 0.000 0.828 211 N CB -0.610 37.883 38.487 0.010 0.000 1.034 211 N HN 0.559 nan 8.380 nan 0.000 0.475 212 H N -1.809 117.240 119.070 -0.035 0.000 3.058 212 H HA 0.261 4.817 4.556 0.001 0.000 0.266 212 H C 0.831 176.051 175.328 -0.180 0.000 1.135 212 H CA -0.397 55.528 56.048 -0.206 0.000 1.174 212 H CB 0.548 30.219 29.762 -0.152 0.000 1.581 212 H HN 0.032 nan 8.280 nan 0.000 0.553 213 M N 1.045 120.692 119.600 0.079 0.000 2.080 213 M HA -0.175 4.306 4.480 0.001 0.000 0.260 213 M C 1.526 177.929 176.300 0.170 0.000 1.068 213 M CA 1.643 57.016 55.300 0.121 0.000 1.109 213 M CB -0.150 32.531 32.600 0.135 0.000 1.342 213 M HN 0.226 nan 8.290 nan 0.000 0.405 214 D N -0.876 119.571 120.400 0.079 0.000 2.117 214 D HA -0.165 4.475 4.640 0.001 0.000 0.197 214 D C 1.993 178.313 176.300 0.034 0.000 0.987 214 D CA 1.314 55.354 54.000 0.068 0.000 0.829 214 D CB -0.205 40.605 40.800 0.016 0.000 0.961 214 D HN 0.422 nan 8.370 nan 0.000 0.460 215 Q N 0.197 119.935 119.800 -0.103 0.000 2.084 215 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 215 Q C 2.249 178.252 176.000 0.005 0.000 0.978 215 Q CA 1.296 57.008 55.803 -0.152 0.000 0.844 215 Q CB -0.592 27.784 28.738 -0.603 0.000 0.898 215 Q HN 0.154 nan 8.270 nan 0.000 0.426 216 T N -0.117 114.392 114.554 -0.075 0.000 2.665 216 T HA -0.196 4.155 4.350 0.001 0.000 0.268 216 T C 1.326 176.016 174.700 -0.016 0.000 1.035 216 T CA 1.906 64.047 62.100 0.068 0.000 1.151 216 T CB -0.390 68.458 68.868 -0.034 0.000 0.862 216 T HN 0.419 nan 8.240 nan 0.000 0.438 217 H N 0.004 119.094 119.070 0.032 0.000 2.423 217 H HA 0.118 4.675 4.556 0.001 0.000 0.297 217 H C 2.008 177.349 175.328 0.021 0.000 1.075 217 H CA 0.770 56.829 56.048 0.018 0.000 1.342 217 H CB -0.258 29.506 29.762 0.005 0.000 1.395 217 H HN 0.103 nan 8.280 nan 0.000 0.530 218 L N 0.655 121.963 121.223 0.140 0.000 2.017 218 L HA -0.199 4.142 4.340 0.001 0.000 0.208 218 L C 2.335 179.244 176.870 0.065 0.000 1.073 218 L CA 1.778 56.673 54.840 0.092 0.000 0.745 218 L CB -0.577 41.534 42.059 0.087 0.000 0.894 218 L HN 0.271 nan 8.230 nan 0.000 0.432 219 Q N -1.248 118.612 119.800 0.100 0.000 2.084 219 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 219 Q C 2.127 178.124 176.000 -0.005 0.000 0.978 219 Q CA 1.491 57.332 55.803 0.062 0.000 0.844 219 Q CB -0.196 28.634 28.738 0.153 0.000 0.898 219 Q HN 0.431 nan 8.270 nan 0.000 0.426 220 L N 0.753 121.974 121.223 -0.003 0.000 2.353 220 L HA -0.109 4.232 4.340 0.001 0.000 0.220 220 L C 2.048 178.905 176.870 -0.022 0.000 1.133 220 L CA 1.903 56.719 54.840 -0.039 0.000 0.798 220 L CB -0.516 41.497 42.059 -0.077 0.000 0.922 220 L HN 0.301 nan 8.230 nan 0.000 0.445 221 S N -2.183 113.511 115.700 -0.009 0.000 2.575 221 S HA 0.142 4.613 4.470 0.001 0.000 0.215 221 S C 0.967 175.538 174.600 -0.050 0.000 0.966 221 S CA -0.441 57.753 58.200 -0.010 0.000 0.911 221 S CB -0.020 63.188 63.200 0.014 0.000 0.780 221 S HN 0.326 nan 8.310 nan 0.000 0.514 222 R N 0.924 121.355 120.500 -0.114 0.000 2.573 222 R HA 0.560 4.900 4.340 0.001 0.000 0.272 222 R C -0.868 175.338 176.300 -0.157 0.000 1.009 222 R CA -0.600 55.355 56.100 -0.242 0.000 1.059 222 R CB 0.549 30.503 30.300 -0.576 0.000 1.112 222 R HN 0.136 nan 8.270 nan 0.000 0.517 223 E N 2.216 122.363 120.200 -0.090 0.000 2.146 223 E HA 0.244 4.595 4.350 0.001 0.000 0.282 223 E C -2.352 174.320 176.600 0.121 0.000 0.989 223 E CA -2.109 54.313 56.400 0.036 0.000 0.799 223 E CB 1.124 30.872 29.700 0.080 0.000 1.088 223 E HN 0.208 nan 8.360 nan 0.000 0.397 224 P HA 0.035 nan 4.420 nan 0.000 0.267 224 P C -0.640 176.742 177.300 0.135 0.000 1.201 224 P CA 0.246 63.419 63.100 0.122 0.000 0.775 224 P CB 0.634 32.389 31.700 0.093 0.000 0.854 225 R N 2.201 122.781 120.500 0.133 0.000 2.856 225 R HA 0.506 4.846 4.340 0.001 0.000 0.258 225 R C -2.110 174.239 176.300 0.082 0.000 1.066 225 R CA -1.986 54.166 56.100 0.087 0.000 1.045 225 R CB 0.330 30.654 30.300 0.040 0.000 1.178 225 R HN 0.423 nan 8.270 nan 0.000 0.499 226 P HA -0.015 nan 4.420 nan 0.000 0.265 226 P C -0.616 176.742 177.300 0.096 0.000 1.193 226 P CA -0.243 62.900 63.100 0.072 0.000 0.765 226 P CB 0.469 32.203 31.700 0.055 0.000 0.823 227 L N 5.973 127.257 121.223 0.100 0.000 2.485 227 L HA 0.157 4.498 4.340 0.001 0.000 0.275 227 L C -1.276 175.668 176.870 0.124 0.000 1.207 227 L CA -1.284 53.624 54.840 0.113 0.000 0.855 227 L CB -1.078 41.040 42.059 0.099 0.000 1.114 227 L HN 0.399 nan 8.230 nan 0.000 0.485 228 P HA 0.143 nan 4.420 nan 0.000 0.275 228 P C -1.000 176.360 177.300 0.099 0.000 1.270 228 P CA -0.477 62.702 63.100 0.132 0.000 0.791 228 P CB 0.828 32.602 31.700 0.124 0.000 1.089 229 K N 0.078 120.504 120.400 0.042 0.000 2.324 229 K HA 0.467 4.787 4.320 0.001 0.000 0.253 229 K C -0.589 175.946 176.600 -0.108 0.000 0.932 229 K CA -0.979 55.315 56.287 0.011 0.000 0.799 229 K CB 1.646 34.158 32.500 0.019 0.000 1.154 229 K HN 0.343 nan 8.250 nan 0.000 0.425 230 L N 3.400 124.514 121.223 -0.182 0.000 2.289 230 L HA 0.533 4.873 4.340 0.001 0.000 0.285 230 L C -0.861 175.888 176.870 -0.202 0.000 1.049 230 L CA -0.191 54.418 54.840 -0.385 0.000 0.804 230 L CB 0.618 42.206 42.059 -0.786 0.000 1.195 230 L HN 0.563 nan 8.230 nan 0.000 0.428 231 I N 6.407 126.875 120.570 -0.170 0.000 2.468 231 I HA 0.362 4.533 4.170 0.001 0.000 0.285 231 I C -0.802 175.266 176.117 -0.082 0.000 1.039 231 I CA -0.357 60.890 61.300 -0.089 0.000 1.074 231 I CB 1.730 39.688 38.000 -0.069 0.000 1.228 231 I HN 0.505 nan 8.210 nan 0.000 0.436 232 I N 6.602 127.138 120.570 -0.056 0.000 2.315 232 I HA 0.246 4.416 4.170 0.001 0.000 0.291 232 I C 0.796 176.856 176.117 -0.096 0.000 1.006 232 I CA -0.418 60.825 61.300 -0.094 0.000 1.265 232 I CB 1.071 39.057 38.000 -0.022 0.000 1.387 232 I HN 0.515 nan 8.210 nan 0.000 0.475 233 K N 5.930 126.245 120.400 -0.141 0.000 2.504 233 K HA 0.240 4.561 4.320 0.001 0.000 0.199 233 K C 0.215 176.750 176.600 -0.109 0.000 1.028 233 K CA 0.026 56.248 56.287 -0.108 0.000 1.164 233 K CB 0.243 32.680 32.500 -0.105 0.000 0.877 233 K HN 0.483 nan 8.250 nan 0.000 0.508 234 R N 0.506 120.934 120.500 -0.121 0.000 2.739 234 R HA 0.127 4.468 4.340 0.001 0.000 0.266 234 R C -1.922 174.296 176.300 -0.135 0.000 1.044 234 R CA -0.681 55.342 56.100 -0.128 0.000 0.885 234 R CB 1.180 31.383 30.300 -0.163 0.000 1.260 234 R HN -0.118 nan 8.270 nan 0.000 0.477 235 K N 3.991 124.310 120.400 -0.135 0.000 2.478 235 K HA 0.395 4.716 4.320 0.001 0.000 0.236 235 K C -2.395 174.077 176.600 -0.214 0.000 1.021 235 K CA -1.780 54.422 56.287 -0.142 0.000 1.010 235 K CB 1.263 33.721 32.500 -0.069 0.000 1.331 235 K HN 0.316 nan 8.250 nan 0.000 0.470 236 P HA 0.005 nan 4.420 nan 0.000 0.270 236 P C 0.402 177.570 177.300 -0.220 0.000 1.223 236 P CA -0.255 62.622 63.100 -0.371 0.000 0.785 236 P CB 0.718 32.005 31.700 -0.688 0.000 0.923 237 E N -0.269 119.850 120.200 -0.136 0.000 2.153 237 E HA -0.058 4.293 4.350 0.001 0.000 0.194 237 E C 0.729 177.303 176.600 -0.044 0.000 0.988 237 E CA 1.164 57.524 56.400 -0.067 0.000 0.811 237 E CB -0.189 29.492 29.700 -0.031 0.000 0.746 237 E HN 0.567 nan 8.360 nan 0.000 0.466 238 S N -1.266 114.404 115.700 -0.050 0.000 2.579 238 S HA 0.302 4.773 4.470 0.001 0.000 0.272 238 S C 0.591 175.163 174.600 -0.047 0.000 1.141 238 S CA -0.770 57.427 58.200 -0.006 0.000 0.843 238 S CB 1.143 64.427 63.200 0.140 0.000 1.122 238 S HN -0.068 nan 8.310 nan 0.000 0.468 239 I N 0.633 121.129 120.570 -0.124 0.000 2.530 239 I HA 0.030 4.200 4.170 0.001 0.000 0.257 239 I C 0.971 177.062 176.117 -0.043 0.000 1.179 239 I CA 1.403 62.660 61.300 -0.071 0.000 1.440 239 I CB -0.437 37.328 38.000 -0.391 0.000 1.087 239 I HN 0.705 nan 8.210 nan 0.000 0.440 240 F N -0.192 119.873 119.950 0.192 0.000 2.773 240 F HA 0.109 4.637 4.527 0.002 0.000 0.304 240 F C 1.059 176.941 175.800 0.137 0.000 1.129 240 F CA -0.062 58.040 58.000 0.170 0.000 1.378 240 F CB -0.228 38.841 39.000 0.114 0.000 1.095 240 F HN 0.056 nan 8.300 nan 0.000 0.565 241 D N -1.236 119.278 120.400 0.190 0.000 2.501 241 D HA 0.061 4.702 4.640 0.001 0.000 0.226 241 D C -0.349 175.928 176.300 -0.039 0.000 1.198 241 D CA -0.014 54.024 54.000 0.063 0.000 0.830 241 D CB -0.210 40.575 40.800 -0.025 0.000 1.014 241 D HN 0.132 nan 8.370 nan 0.000 0.496 242 Y N 1.172 121.517 120.300 0.075 0.000 2.309 242 Y HA 0.299 4.850 4.550 0.001 0.000 0.327 242 Y C 1.369 177.321 175.900 0.088 0.000 1.172 242 Y CA -0.077 58.038 58.100 0.026 0.000 1.280 242 Y CB 0.920 39.436 38.460 0.092 0.000 1.234 242 Y HN -0.364 nan 8.280 nan 0.000 0.512 243 R N 1.829 122.421 120.500 0.154 0.000 2.856 243 R HA 0.257 4.598 4.340 0.001 0.000 0.258 243 R C 0.459 176.905 176.300 0.243 0.000 1.066 243 R CA -0.841 55.381 56.100 0.204 0.000 1.045 243 R CB 0.732 31.108 30.300 0.128 0.000 1.178 243 R HN 0.729 nan 8.270 nan 0.000 0.499 244 F N 1.721 121.766 119.950 0.158 0.000 2.171 244 F HA -0.139 4.389 4.527 0.002 0.000 0.300 244 F C 1.393 177.267 175.800 0.124 0.000 1.090 244 F CA 1.744 59.823 58.000 0.131 0.000 1.293 244 F CB 0.254 39.254 39.000 -0.000 0.000 1.013 244 F HN 0.544 nan 8.300 nan 0.000 0.486 245 E N 0.195 120.487 120.200 0.153 0.000 2.409 245 E HA -0.142 4.209 4.350 0.001 0.000 0.198 245 E C 1.441 177.957 176.600 -0.141 0.000 1.024 245 E CA 0.888 57.300 56.400 0.021 0.000 0.861 245 E CB -0.454 29.297 29.700 0.084 0.000 0.788 245 E HN 0.434 nan 8.360 nan 0.000 0.521 246 D N -0.512 119.720 120.400 -0.281 0.000 2.347 246 D HA -0.041 4.600 4.640 0.001 0.000 0.215 246 D C -0.313 175.623 176.300 -0.607 0.000 0.976 246 D CA 0.521 54.245 54.000 -0.460 0.000 0.884 246 D CB 0.084 40.531 40.800 -0.588 0.000 0.915 246 D HN 0.133 nan 8.370 nan 0.000 0.526 247 F N 0.919 120.720 119.950 -0.248 0.000 2.443 247 F HA 0.383 4.910 4.527 0.001 0.000 0.335 247 F C 0.797 176.392 175.800 -0.342 0.000 1.104 247 F CA -0.645 57.153 58.000 -0.337 0.000 1.013 247 F CB 1.459 40.175 39.000 -0.473 0.000 1.136 247 F HN -0.403 nan 8.300 nan 0.000 0.470 248 E N 3.423 123.559 120.200 -0.105 0.000 2.263 248 E HA 0.387 4.738 4.350 0.001 0.000 0.268 248 E C -1.257 175.236 176.600 -0.178 0.000 0.884 248 E CA -0.448 55.872 56.400 -0.134 0.000 0.766 248 E CB 2.699 32.341 29.700 -0.096 0.000 1.196 248 E HN 0.347 nan 8.360 nan 0.000 0.416 249 I N 2.924 123.387 120.570 -0.178 0.000 2.330 249 I HA 0.291 4.462 4.170 0.001 0.000 0.289 249 I C 0.285 176.358 176.117 -0.074 0.000 1.001 249 I CA -0.292 60.893 61.300 -0.192 0.000 1.193 249 I CB 1.143 38.993 38.000 -0.250 0.000 1.345 249 I HN 0.346 nan 8.210 nan 0.000 0.461 250 E N 3.453 123.625 120.200 -0.047 0.000 2.227 250 E HA 0.561 4.912 4.350 0.001 0.000 0.268 250 E C 0.427 177.054 176.600 0.045 0.000 0.907 250 E CA -0.645 55.758 56.400 0.005 0.000 0.786 250 E CB 2.139 31.835 29.700 -0.008 0.000 1.191 250 E HN 0.802 nan 8.360 nan 0.000 0.411 251 G N 1.896 110.734 108.800 0.063 0.000 2.160 251 G HA2 -0.299 3.661 3.960 0.001 0.000 0.244 251 G HA3 -0.299 3.661 3.960 0.001 0.000 0.244 251 G C -0.657 174.327 174.900 0.140 0.000 1.022 251 G CA 0.092 45.237 45.100 0.075 0.000 0.741 251 G HN 0.458 nan 8.290 nan 0.000 0.508 252 Y N 1.354 121.649 120.300 -0.010 0.000 2.518 252 Y HA 0.550 5.100 4.550 0.001 0.000 0.344 252 Y C -0.159 175.732 175.900 -0.015 0.000 0.982 252 Y CA -1.781 56.315 58.100 -0.007 0.000 1.234 252 Y CB 1.126 39.581 38.460 -0.008 0.000 1.114 252 Y HN 0.144 nan 8.280 nan 0.000 0.515 253 D N 8.772 129.004 120.400 -0.280 0.000 2.434 253 D HA 0.315 4.956 4.640 0.001 0.000 0.275 253 D C -2.887 173.160 176.300 -0.422 0.000 1.172 253 D CA -1.916 51.894 54.000 -0.317 0.000 0.916 253 D CB 0.939 41.642 40.800 -0.162 0.000 1.041 253 D HN 0.252 nan 8.370 nan 0.000 0.501 254 P HA 0.189 nan 4.420 nan 0.000 0.278 254 P C -0.087 177.064 177.300 -0.249 0.000 1.258 254 P CA -0.422 62.419 63.100 -0.433 0.000 0.811 254 P CB 1.280 32.633 31.700 -0.578 0.000 1.063 255 H N -0.057 118.946 119.070 -0.111 0.000 2.581 255 H HA 0.207 4.764 4.556 0.001 0.000 0.369 255 H C -1.750 173.547 175.328 -0.050 0.000 1.351 255 H CA -0.898 55.116 56.048 -0.057 0.000 1.434 255 H CB -0.427 29.325 29.762 -0.017 0.000 1.558 255 H HN 0.286 nan 8.280 nan 0.000 0.608 256 P HA -0.014 nan 4.420 nan 0.000 0.267 256 P C 0.168 177.508 177.300 0.067 0.000 1.200 256 P CA 0.060 63.195 63.100 0.058 0.000 0.772 256 P CB 0.311 32.048 31.700 0.060 0.000 0.855 257 G N 2.039 110.866 108.800 0.045 0.000 2.664 257 G HA2 0.379 4.340 3.960 0.001 0.000 0.242 257 G HA3 0.379 4.340 3.960 0.001 0.000 0.242 257 G C -0.584 174.366 174.900 0.084 0.000 1.225 257 G CA -0.386 44.748 45.100 0.057 0.000 0.849 257 G HN 0.458 nan 8.290 nan 0.000 0.581 258 I N 1.192 121.835 120.570 0.121 0.000 2.517 258 I HA 0.180 4.351 4.170 0.001 0.000 0.280 258 I C 0.041 176.273 176.117 0.192 0.000 1.061 258 I CA -0.917 60.488 61.300 0.175 0.000 1.091 258 I CB 1.693 39.877 38.000 0.306 0.000 1.205 258 I HN 0.272 nan 8.210 nan 0.000 0.459 259 K N 4.753 125.219 120.400 0.110 0.000 2.448 259 K HA 0.587 4.908 4.320 0.001 0.000 0.278 259 K C -0.643 175.995 176.600 0.063 0.000 1.009 259 K CA 0.255 56.592 56.287 0.085 0.000 0.995 259 K CB 1.193 33.721 32.500 0.046 0.000 0.917 259 K HN 0.763 nan 8.250 nan 0.000 0.481 260 A N 5.693 128.547 122.820 0.057 0.000 2.547 260 A HA 0.528 4.848 4.320 0.001 0.000 0.297 260 A C -2.726 174.873 177.584 0.026 0.000 1.056 260 A CA -1.349 50.662 52.037 -0.043 0.000 0.688 260 A CB 1.251 20.085 19.000 -0.277 0.000 1.282 260 A HN 0.503 nan 8.150 nan 0.000 0.400 261 P HA 0.296 nan 4.420 nan 0.000 0.268 261 P C -0.595 176.819 177.300 0.191 0.000 1.205 261 P CA -0.105 63.064 63.100 0.115 0.000 0.771 261 P CB 0.985 32.736 31.700 0.086 0.000 0.858 262 V N 2.643 122.602 119.914 0.075 0.000 2.398 262 V HA 0.648 4.769 4.120 0.001 0.000 0.286 262 V C -0.311 175.757 176.094 -0.044 0.000 1.026 262 V CA -0.787 61.544 62.300 0.052 0.000 0.868 262 V CB 0.890 32.767 31.823 0.088 0.000 0.982 262 V HN 0.685 nan 8.190 nan 0.000 0.443 263 A N 7.872 130.571 122.820 -0.201 0.000 2.362 263 A HA 0.705 5.026 4.320 0.001 0.000 0.276 263 A C -0.183 177.440 177.584 0.064 0.000 1.153 263 A CA -0.279 51.629 52.037 -0.215 0.000 0.813 263 A CB 0.021 18.636 19.000 -0.642 0.000 1.081 263 A HN 0.846 nan 8.150 nan 0.000 0.507 264 I N 0.000 120.631 120.570 0.101 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.440 61.300 0.234 0.000 1.566 264 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494