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_B 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 0.000 176.646 176.600 0.077 0.000 0.988 2 K CA 0.000 56.335 56.287 0.081 0.000 0.838 2 K CB 0.000 32.531 32.500 0.051 0.000 1.064 3 Q N 0.489 120.334 119.800 0.074 0.000 2.061 3 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 3 Q C 1.912 177.971 176.000 0.098 0.000 0.984 3 Q CA 2.238 58.060 55.803 0.032 0.000 0.846 3 Q CB -0.557 28.099 28.738 -0.136 0.000 0.902 3 Q HN 0.438 nan 8.270 nan 0.000 0.421 4 Y N 0.297 120.626 120.300 0.048 0.000 2.145 4 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 4 Y C 1.668 177.546 175.900 -0.036 0.000 1.145 4 Y CA 1.028 59.128 58.100 -0.001 0.000 1.148 4 Y CB -0.096 38.369 38.460 0.010 0.000 0.981 4 Y HN 0.088 nan 8.280 nan 0.000 0.507 5 L N 0.883 122.150 121.223 0.074 0.000 2.131 5 L HA -0.183 4.157 4.340 0.000 0.000 0.210 5 L C 2.176 178.983 176.870 -0.105 0.000 1.092 5 L CA 1.696 56.514 54.840 -0.036 0.000 0.759 5 L CB -0.856 41.231 42.059 0.047 0.000 0.903 5 L HN 0.348 nan 8.230 nan 0.000 0.435 6 E N -0.985 119.174 120.200 -0.069 0.000 2.107 6 E HA -0.189 4.161 4.350 0.000 0.000 0.191 6 E C 2.261 178.778 176.600 -0.139 0.000 0.982 6 E CA 0.584 56.942 56.400 -0.071 0.000 0.809 6 E CB -0.148 29.541 29.700 -0.019 0.000 0.756 6 E HN 0.409 nan 8.360 nan 0.000 0.459 7 L N 0.691 121.784 121.223 -0.217 0.000 2.046 7 L HA -0.189 4.152 4.340 0.000 0.000 0.208 7 L C 2.363 179.032 176.870 -0.336 0.000 1.077 7 L CA 1.139 55.755 54.840 -0.373 0.000 0.747 7 L CB -0.105 41.678 42.059 -0.461 0.000 0.896 7 L HN 0.261 nan 8.230 nan 0.000 0.432 8 M N -0.980 118.403 119.600 -0.360 0.000 2.086 8 M HA -0.267 4.214 4.480 0.000 0.000 0.261 8 M C 2.221 178.405 176.300 -0.193 0.000 1.067 8 M CA 1.764 56.890 55.300 -0.291 0.000 1.116 8 M CB -0.385 32.036 32.600 -0.299 0.000 1.348 8 M HN 0.248 nan 8.290 nan 0.000 0.407 9 Q N 0.893 120.594 119.800 -0.165 0.000 2.119 9 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 9 Q C 1.828 177.768 176.000 -0.100 0.000 0.972 9 Q CA 1.725 57.456 55.803 -0.120 0.000 0.847 9 Q CB -0.170 28.516 28.738 -0.087 0.000 0.903 9 Q HN 0.344 nan 8.270 nan 0.000 0.433 10 K N -0.888 119.444 120.400 -0.113 0.000 2.026 10 K HA -0.118 4.202 4.320 0.000 0.000 0.208 10 K C 1.817 178.369 176.600 -0.081 0.000 1.048 10 K CA 1.535 57.767 56.287 -0.091 0.000 0.929 10 K CB -0.074 32.353 32.500 -0.121 0.000 0.713 10 K HN 0.152 nan 8.250 nan 0.000 0.439 11 V N 1.921 121.770 119.914 -0.107 0.000 2.332 11 V HA -0.272 3.848 4.120 0.000 0.000 0.248 11 V C 2.354 178.423 176.094 -0.041 0.000 1.055 11 V CA 1.636 63.895 62.300 -0.067 0.000 1.038 11 V CB -0.430 31.348 31.823 -0.074 0.000 0.651 11 V HN 0.323 nan 8.190 nan 0.000 0.450 12 L N -0.173 121.015 121.223 -0.058 0.000 2.017 12 L HA -0.171 4.169 4.340 0.000 0.000 0.208 12 L C 2.405 179.264 176.870 -0.017 0.000 1.073 12 L CA 1.685 56.502 54.840 -0.039 0.000 0.745 12 L CB -0.705 41.306 42.059 -0.080 0.000 0.894 12 L HN 0.359 nan 8.230 nan 0.000 0.432 13 D N -0.301 120.084 120.400 -0.025 0.000 2.137 13 D HA -0.125 4.515 4.640 0.000 0.000 0.202 13 D C 1.857 178.155 176.300 -0.003 0.000 0.970 13 D CA 1.195 55.189 54.000 -0.010 0.000 0.837 13 D CB 0.084 40.875 40.800 -0.014 0.000 0.981 13 D HN 0.432 nan 8.370 nan 0.000 0.475 14 E N 0.354 120.550 120.200 -0.006 0.000 2.447 14 E HA 0.211 4.562 4.350 0.000 0.000 0.204 14 E C 1.188 177.795 176.600 0.011 0.000 0.977 14 E CA -0.215 56.188 56.400 0.005 0.000 0.950 14 E CB 0.698 30.403 29.700 0.008 0.000 0.975 14 E HN 0.037 nan 8.360 nan 0.000 0.496 15 G N 1.154 109.958 108.800 0.006 0.000 2.818 15 G HA2 0.002 3.963 3.960 0.000 0.000 0.235 15 G HA3 0.002 3.963 3.960 0.000 0.000 0.235 15 G C -0.136 174.773 174.900 0.016 0.000 1.244 15 G CA 0.131 45.240 45.100 0.015 0.000 0.853 15 G HN -0.041 nan 8.290 nan 0.000 0.596 16 T N 1.157 115.721 114.554 0.017 0.000 2.863 16 T HA 0.283 4.633 4.350 0.000 0.000 0.285 16 T C -0.087 174.611 174.700 -0.004 0.000 1.009 16 T CA -0.442 61.663 62.100 0.008 0.000 0.989 16 T CB 1.735 70.609 68.868 0.011 0.000 1.004 16 T HN 0.401 nan 8.240 nan 0.000 0.455 17 Q N 3.030 122.825 119.800 -0.008 0.000 2.348 17 Q HA 0.220 4.560 4.340 0.000 0.000 0.251 17 Q C -0.436 175.548 176.000 -0.027 0.000 1.113 17 Q CA 0.563 56.356 55.803 -0.017 0.000 0.902 17 Q CB 0.324 29.056 28.738 -0.010 0.000 1.333 17 Q HN 0.471 nan 8.270 nan 0.000 0.457 18 K N 2.110 122.483 120.400 -0.046 0.000 2.281 18 K HA 0.355 4.675 4.320 0.000 0.000 0.242 18 K C -0.426 176.134 176.600 -0.066 0.000 0.971 18 K CA -0.823 55.430 56.287 -0.057 0.000 0.834 18 K CB 1.171 33.626 32.500 -0.075 0.000 1.181 18 K HN 0.260 nan 8.250 nan 0.000 0.435 19 N N 2.015 120.684 118.700 -0.052 0.000 2.444 19 N HA 0.053 4.793 4.740 0.000 0.000 0.262 19 N C -1.218 174.265 175.510 -0.046 0.000 0.974 19 N CA -0.498 52.529 53.050 -0.039 0.000 0.933 19 N CB 0.676 39.152 38.487 -0.019 0.000 1.137 19 N HN 0.519 nan 8.380 nan 0.000 0.498 20 D N 2.093 122.462 120.400 -0.052 0.000 2.432 20 D HA 0.141 4.781 4.640 0.000 0.000 0.258 20 D C 0.699 177.011 176.300 0.020 0.000 1.146 20 D CA -0.436 53.539 54.000 -0.042 0.000 1.015 20 D CB 0.874 41.623 40.800 -0.084 0.000 1.107 20 D HN 0.557 nan 8.370 nan 0.000 0.529 21 R N -0.869 119.657 120.500 0.043 0.000 2.293 21 R HA -0.012 4.328 4.340 0.000 0.000 0.219 21 R C 1.608 177.958 176.300 0.084 0.000 1.091 21 R CA 1.134 57.273 56.100 0.065 0.000 1.004 21 R CB -1.309 29.039 30.300 0.081 0.000 0.865 21 R HN 0.389 nan 8.270 nan 0.000 0.469 22 T N -0.788 113.831 114.554 0.109 0.000 2.978 22 T HA 0.203 4.553 4.350 0.000 0.000 0.262 22 T C 1.580 176.328 174.700 0.080 0.000 1.063 22 T CA 1.133 63.301 62.100 0.114 0.000 1.140 22 T CB 0.007 68.981 68.868 0.176 0.000 0.886 22 T HN 0.569 nan 8.240 nan 0.000 0.470 23 G N 0.754 109.597 108.800 0.071 0.000 2.213 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 23 G C 1.090 176.020 174.900 0.051 0.000 0.991 23 G CA 0.649 45.776 45.100 0.046 0.000 0.629 23 G HN 0.471 nan 8.290 nan 0.000 0.517 24 T N 0.652 115.259 114.554 0.088 0.000 2.833 24 T HA 0.376 4.727 4.350 0.000 0.000 0.269 24 T C 1.761 176.503 174.700 0.070 0.000 1.054 24 T CA 2.081 64.241 62.100 0.101 0.000 1.135 24 T CB -0.325 68.661 68.868 0.197 0.000 0.869 24 T HN 2.288 nan 8.240 nan 0.000 0.466 25 G N -0.334 108.486 108.800 0.033 0.000 2.662 25 G HA2 0.179 4.140 3.960 0.000 0.000 0.686 25 G HA3 0.179 4.140 3.960 0.000 0.000 0.686 25 G C -0.594 174.246 174.900 -0.100 0.000 1.271 25 G CA -0.552 44.534 45.100 -0.024 0.000 0.816 25 G HN 0.406 nan 8.290 nan 0.000 0.608 26 T N -0.304 114.176 114.554 -0.122 0.000 2.893 26 T HA 0.520 4.871 4.350 0.000 0.000 0.337 26 T C -1.133 173.516 174.700 -0.084 0.000 1.587 26 T CA -0.605 61.387 62.100 -0.181 0.000 1.066 26 T CB 1.401 70.045 68.868 -0.373 0.000 1.414 26 T HN 0.867 nan 8.240 nan 0.000 0.488 27 L N 2.558 123.758 121.223 -0.039 0.000 2.296 27 L HA 0.781 5.121 4.340 0.000 0.000 0.286 27 L C 0.003 176.890 176.870 0.028 0.000 1.023 27 L CA 0.015 54.854 54.840 -0.002 0.000 0.812 27 L CB 1.739 43.805 42.059 0.012 0.000 1.223 27 L HN 0.582 nan 8.230 nan 0.000 0.421 28 S N 4.342 120.061 115.700 0.033 0.000 2.549 28 S HA 0.861 5.331 4.470 0.000 0.000 0.280 28 S C -0.836 173.813 174.600 0.082 0.000 1.109 28 S CA -0.660 57.587 58.200 0.078 0.000 0.905 28 S CB 1.081 64.321 63.200 0.066 0.000 1.081 28 S HN 0.474 nan 8.310 nan 0.000 0.477 29 I N 0.670 121.309 120.570 0.115 0.000 2.892 29 I HA 0.741 4.911 4.170 0.000 0.000 0.306 29 I C -1.582 174.671 176.117 0.226 0.000 1.078 29 I CA -1.199 60.178 61.300 0.128 0.000 1.032 29 I CB 2.082 40.124 38.000 0.070 0.000 1.229 29 I HN 0.668 nan 8.210 nan 0.000 0.435 30 F N 3.142 123.118 119.950 0.045 0.000 2.477 30 F HA 0.735 5.262 4.527 0.000 0.000 0.335 30 F C 0.351 176.177 175.800 0.043 0.000 1.130 30 F CA 0.055 58.081 58.000 0.044 0.000 0.948 30 F CB 1.505 40.523 39.000 0.029 0.000 1.154 30 F HN 1.008 nan 8.300 nan 0.000 0.439 31 G N 5.311 113.755 108.800 -0.593 0.000 3.439 31 G HA2 -0.029 3.931 3.960 0.000 0.000 0.684 31 G HA3 -0.029 3.931 3.960 0.000 0.000 0.684 31 G C -1.678 173.142 174.900 -0.134 0.000 1.005 31 G CA -0.321 44.467 45.100 -0.521 0.000 0.837 31 G HN 1.181 nan 8.290 nan 0.000 0.470 32 H N 1.604 120.542 119.070 -0.221 0.000 3.068 32 H HA 0.678 5.234 4.556 0.000 0.000 0.342 32 H C -1.224 174.062 175.328 -0.070 0.000 1.284 32 H CA -0.440 55.568 56.048 -0.066 0.000 1.181 32 H CB 2.395 32.211 29.762 0.090 0.000 1.898 32 H HN 0.765 nan 8.280 nan 0.000 0.540 33 Q N 3.744 123.151 119.800 -0.655 0.000 2.345 33 Q HA 0.520 4.860 4.340 0.000 0.000 0.275 33 Q C -1.605 174.177 176.000 -0.362 0.000 1.063 33 Q CA -0.759 54.834 55.803 -0.350 0.000 0.819 33 Q CB 2.479 31.032 28.738 -0.308 0.000 1.356 33 Q HN 0.615 nan 8.270 nan 0.000 0.418 34 M N 2.314 121.851 119.600 -0.106 0.000 2.518 34 M HA 0.548 5.028 4.480 0.000 0.000 0.300 34 M C -1.000 175.090 176.300 -0.350 0.000 1.175 34 M CA -0.710 54.451 55.300 -0.232 0.000 0.890 34 M CB 2.854 35.345 32.600 -0.182 0.000 1.710 34 M HN 0.482 nan 8.290 nan 0.000 0.453 35 R N 1.633 121.852 120.500 -0.469 0.000 2.562 35 R HA 0.707 5.047 4.340 0.000 0.000 0.298 35 R C -2.057 173.953 176.300 -0.483 0.000 0.961 35 R CA -0.316 55.573 56.100 -0.352 0.000 0.881 35 R CB 1.256 31.434 30.300 -0.203 0.000 1.159 35 R HN 0.625 nan 8.270 nan 0.000 0.450 36 F N 3.105 123.064 119.950 0.015 0.000 2.445 36 F HA 0.272 4.800 4.527 0.000 0.000 0.348 36 F C 0.273 176.123 175.800 0.084 0.000 1.125 36 F CA -0.957 57.087 58.000 0.072 0.000 0.983 36 F CB 1.550 40.641 39.000 0.153 0.000 1.198 36 F HN 0.405 nan 8.300 nan 0.000 0.436 37 N N 4.679 123.502 118.700 0.205 0.000 2.399 37 N HA 0.117 4.857 4.740 0.000 0.000 0.259 37 N C 0.806 176.416 175.510 0.167 0.000 1.160 37 N CA 0.158 53.297 53.050 0.149 0.000 0.946 37 N CB 0.742 39.287 38.487 0.096 0.000 1.156 37 N HN 0.762 nan 8.380 nan 0.000 0.489 38 L N 2.099 123.417 121.223 0.158 0.000 2.450 38 L HA -0.106 4.234 4.340 0.000 0.000 0.224 38 L C 1.931 178.889 176.870 0.146 0.000 1.149 38 L CA 0.565 55.493 54.840 0.147 0.000 0.816 38 L CB -0.138 41.972 42.059 0.086 0.000 0.932 38 L HN 0.502 nan 8.230 nan 0.000 0.449 39 Q N -0.093 119.776 119.800 0.114 0.000 2.297 39 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 39 Q C 1.151 177.214 176.000 0.105 0.000 0.962 39 Q CA 1.049 56.913 55.803 0.102 0.000 0.879 39 Q CB -0.050 28.735 28.738 0.078 0.000 0.947 39 Q HN 0.521 nan 8.270 nan 0.000 0.462 40 D N -0.166 120.300 120.400 0.110 0.000 2.355 40 D HA 0.183 4.823 4.640 0.000 0.000 0.218 40 D C 0.694 177.062 176.300 0.113 0.000 1.004 40 D CA 0.815 54.877 54.000 0.102 0.000 0.880 40 D CB 0.528 41.388 40.800 0.101 0.000 0.911 40 D HN 0.264 nan 8.370 nan 0.000 0.528 41 G N -0.042 108.840 108.800 0.138 0.000 2.357 41 G HA2 -0.065 3.896 3.960 0.000 0.000 0.643 41 G HA3 -0.065 3.896 3.960 0.000 0.000 0.643 41 G C -1.315 173.689 174.900 0.174 0.000 1.358 41 G CA -1.182 44.008 45.100 0.151 0.000 0.986 41 G HN 0.059 nan 8.290 nan 0.000 0.620 42 F N 3.141 123.090 119.950 -0.001 0.000 2.506 42 F HA 0.488 5.015 4.527 0.000 0.000 0.371 42 F C -0.973 174.764 175.800 -0.105 0.000 1.078 42 F CA -1.402 56.558 58.000 -0.066 0.000 1.195 42 F CB 1.312 40.214 39.000 -0.163 0.000 1.099 42 F HN 0.212 nan 8.300 nan 0.000 0.548 43 P HA 0.017 nan 4.420 nan 0.000 0.231 43 P C -0.853 176.113 177.300 -0.557 0.000 1.756 43 P CA 0.035 62.824 63.100 -0.518 0.000 0.990 43 P CB 0.057 31.295 31.700 -0.771 0.000 1.973 44 L N 2.502 123.548 121.223 -0.296 0.000 2.282 44 L HA 0.257 4.597 4.340 0.000 0.000 0.288 44 L C -0.110 176.665 176.870 -0.157 0.000 1.033 44 L CA -0.720 53.971 54.840 -0.248 0.000 0.807 44 L CB 1.528 43.463 42.059 -0.207 0.000 1.209 44 L HN -0.160 nan 8.230 nan 0.000 0.423 45 V N 4.621 124.408 119.914 -0.212 0.000 2.694 45 V HA 0.045 4.165 4.120 0.000 0.000 0.306 45 V C 1.481 177.628 176.094 0.088 0.000 1.054 45 V CA 1.039 63.248 62.300 -0.152 0.000 1.161 45 V CB 0.717 32.314 31.823 -0.375 0.000 0.916 45 V HN 1.026 nan 8.190 nan 0.000 0.490 46 T N -1.079 113.535 114.554 0.099 0.000 2.990 46 T HA -0.058 4.292 4.350 0.000 0.000 0.250 46 T C 1.447 176.217 174.700 0.117 0.000 1.041 46 T CA 0.542 62.727 62.100 0.142 0.000 1.010 46 T CB -0.117 68.834 68.868 0.138 0.000 1.003 46 T HN 0.761 nan 8.240 nan 0.000 0.499 47 T N -0.425 114.152 114.554 0.040 0.000 3.163 47 T HA 0.206 4.556 4.350 0.000 0.000 0.260 47 T C 0.346 175.022 174.700 -0.040 0.000 1.156 47 T CA 0.022 62.082 62.100 -0.067 0.000 1.072 47 T CB -0.332 68.490 68.868 -0.076 0.000 0.937 47 T HN 0.603 nan 8.240 nan 0.000 0.528 48 K N 0.474 120.877 120.400 0.005 0.000 2.569 48 K HA 0.318 4.638 4.320 0.000 0.000 0.259 48 K C -1.345 175.252 176.600 -0.004 0.000 0.932 48 K CA -0.838 55.450 56.287 0.001 0.000 0.833 48 K CB 1.891 34.364 32.500 -0.046 0.000 1.340 48 K HN 0.073 nan 8.250 nan 0.000 0.429 49 R N 3.639 124.125 120.500 -0.023 0.000 2.347 49 R HA 0.271 4.611 4.340 0.000 0.000 0.304 49 R C -1.137 175.101 176.300 -0.103 0.000 1.072 49 R CA -0.156 55.916 56.100 -0.048 0.000 0.980 49 R CB 0.159 30.385 30.300 -0.125 0.000 0.986 49 R HN 0.632 nan 8.270 nan 0.000 0.448 50 C N 3.587 122.860 119.300 -0.044 0.000 2.454 50 C HA 0.488 4.948 4.460 0.000 0.000 0.336 50 C C -0.590 174.251 174.990 -0.248 0.000 1.189 50 C CA -0.878 58.052 59.018 -0.146 0.000 1.877 50 C CB 1.270 28.928 27.740 -0.137 0.000 2.348 50 C HN 0.754 nan 8.230 nan 0.000 0.508 51 H N 1.982 121.064 119.070 0.019 0.000 2.504 51 H HA 0.289 4.845 4.556 0.000 0.000 0.322 51 H C 0.598 175.875 175.328 -0.085 0.000 1.055 51 H CA -0.208 55.846 56.048 0.011 0.000 1.231 51 H CB 1.364 31.165 29.762 0.064 0.000 1.417 51 H HN 0.620 nan 8.280 nan 0.000 0.472 52 L N 2.082 123.300 121.223 -0.009 0.000 2.313 52 L HA -0.052 4.288 4.340 0.000 0.000 0.214 52 L C 2.727 179.597 176.870 -0.000 0.000 1.119 52 L CA 0.538 55.301 54.840 -0.129 0.000 0.809 52 L CB -0.105 41.831 42.059 -0.204 0.000 0.933 52 L HN 0.498 nan 8.230 nan 0.000 0.449 53 R N 0.056 120.651 120.500 0.159 0.000 2.112 53 R HA -0.217 4.123 4.340 0.000 0.000 0.242 53 R C 2.388 178.792 176.300 0.173 0.000 1.137 53 R CA 2.253 58.500 56.100 0.245 0.000 0.944 53 R CB -0.147 30.240 30.300 0.145 0.000 0.857 53 R HN 0.192 nan 8.270 nan 0.000 0.435 54 S N 0.238 116.038 115.700 0.167 0.000 2.383 54 S HA -0.047 4.423 4.470 0.000 0.000 0.227 54 S C 1.880 176.625 174.600 0.242 0.000 1.026 54 S CA 1.162 59.506 58.200 0.241 0.000 0.981 54 S CB -0.129 63.274 63.200 0.339 0.000 0.818 54 S HN 0.296 nan 8.310 nan 0.000 0.472 55 I N 1.348 121.907 120.570 -0.019 0.000 2.208 55 I HA -0.207 3.964 4.170 0.000 0.000 0.245 55 I C 1.995 178.037 176.117 -0.125 0.000 1.097 55 I CA 1.271 62.406 61.300 -0.275 0.000 1.363 55 I CB -0.405 37.174 38.000 -0.702 0.000 1.051 55 I HN 0.274 nan 8.210 nan 0.000 0.413 56 I N -0.253 120.241 120.570 -0.127 0.000 2.202 56 I HA -0.275 3.895 4.170 0.000 0.000 0.242 56 I C 2.638 178.739 176.117 -0.028 0.000 1.091 56 I CA 1.226 62.422 61.300 -0.173 0.000 1.368 56 I CB -0.746 37.135 38.000 -0.198 0.000 1.058 56 I HN 0.295 nan 8.210 nan 0.000 0.410 57 H N 0.542 119.714 119.070 0.169 0.000 2.387 57 H HA -0.183 4.373 4.556 0.000 0.000 0.299 57 H C 2.082 177.554 175.328 0.240 0.000 1.090 57 H CA 1.495 57.699 56.048 0.260 0.000 1.332 57 H CB -0.184 29.658 29.762 0.134 0.000 1.386 57 H HN 0.444 nan 8.280 nan 0.000 0.516 58 E N 0.478 120.805 120.200 0.212 0.000 2.051 58 E HA -0.150 4.200 4.350 0.000 0.000 0.192 58 E C 2.223 178.661 176.600 -0.269 0.000 0.991 58 E CA 0.682 57.104 56.400 0.036 0.000 0.799 58 E CB 0.002 29.728 29.700 0.043 0.000 0.748 58 E HN 0.158 nan 8.360 nan 0.000 0.449 59 L N 0.813 121.949 121.223 -0.145 0.000 2.017 59 L HA -0.167 4.173 4.340 0.000 0.000 0.208 59 L C 2.150 179.071 176.870 0.086 0.000 1.073 59 L CA 1.417 56.234 54.840 -0.039 0.000 0.745 59 L CB -0.615 41.416 42.059 -0.047 0.000 0.894 59 L HN 0.194 nan 8.230 nan 0.000 0.432 60 L N -1.560 119.723 121.223 0.099 0.000 2.131 60 L HA -0.192 4.148 4.340 0.000 0.000 0.210 60 L C 2.194 179.107 176.870 0.072 0.000 1.092 60 L CA 1.515 56.446 54.840 0.151 0.000 0.759 60 L CB -1.724 40.469 42.059 0.223 0.000 0.903 60 L HN 0.574 nan 8.230 nan 0.000 0.435 61 W N 0.136 121.303 121.300 -0.221 0.000 2.354 61 W HA -0.209 4.452 4.660 0.001 0.000 0.315 61 W C 2.530 178.987 176.519 -0.103 0.000 1.206 61 W CA 1.289 58.426 57.345 -0.346 0.000 1.290 61 W CB -0.819 28.480 29.460 -0.268 0.000 1.152 61 W HN 0.101 nan 8.180 nan 0.000 0.489 62 F N 0.305 120.115 119.950 -0.233 0.000 2.065 62 F HA -0.322 4.205 4.527 0.001 0.000 0.298 62 F C 2.361 178.047 175.800 -0.191 0.000 1.112 62 F CA 1.298 58.993 58.000 -0.507 0.000 1.212 62 F CB -0.909 37.703 39.000 -0.647 0.000 0.975 62 F HN -0.201 nan 8.300 nan 0.000 0.476 63 L N -0.440 120.969 121.223 0.310 0.000 2.265 63 L HA -0.237 4.103 4.340 0.000 0.000 0.215 63 L C 2.140 179.187 176.870 0.296 0.000 1.117 63 L CA 0.961 56.072 54.840 0.451 0.000 0.782 63 L CB -0.541 41.810 42.059 0.486 0.000 0.914 63 L HN 0.218 nan 8.230 nan 0.000 0.441 64 Q N -0.317 119.538 119.800 0.091 0.000 2.311 64 Q HA 0.006 4.347 4.340 0.000 0.000 0.203 64 Q C 1.572 177.521 176.000 -0.085 0.000 0.954 64 Q CA 1.007 56.800 55.803 -0.017 0.000 0.885 64 Q CB 0.225 28.922 28.738 -0.068 0.000 0.963 64 Q HN 0.507 nan 8.270 nan 0.000 0.471 65 G N 0.643 109.375 108.800 -0.115 0.000 2.157 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 65 G C -0.339 174.425 174.900 -0.226 0.000 0.979 65 G CA 0.184 45.198 45.100 -0.142 0.000 0.650 65 G HN 0.378 nan 8.290 nan 0.000 0.529 66 D N 0.676 120.891 120.400 -0.308 0.000 2.350 66 D HA 0.542 5.182 4.640 0.000 0.000 0.249 66 D C 1.531 177.540 176.300 -0.485 0.000 1.119 66 D CA 0.794 54.645 54.000 -0.247 0.000 0.886 66 D CB 0.923 41.707 40.800 -0.028 0.000 1.195 66 D HN 0.352 nan 8.370 nan 0.000 0.437 67 T N 0.225 114.689 114.554 -0.150 0.000 3.231 67 T HA 0.192 4.542 4.350 0.000 0.000 0.292 67 T C 0.224 175.078 174.700 0.255 0.000 1.001 67 T CA -0.787 61.251 62.100 -0.104 0.000 0.920 67 T CB -0.276 68.501 68.868 -0.152 0.000 1.140 67 T HN 0.260 nan 8.240 nan 0.000 0.525 68 N N 1.204 120.151 118.700 0.412 0.000 2.417 68 N HA 0.278 5.018 4.740 0.000 0.000 0.274 68 N C 0.482 176.221 175.510 0.382 0.000 0.987 68 N CA -0.489 52.765 53.050 0.340 0.000 0.912 68 N CB 1.731 40.350 38.487 0.220 0.000 1.177 68 N HN 0.090 nan 8.380 nan 0.000 0.490 69 I N 4.485 125.180 120.570 0.209 0.000 2.953 69 I HA -0.175 3.995 4.170 0.000 0.000 0.271 69 I C 1.973 178.063 176.117 -0.044 0.000 1.286 69 I CA 0.874 62.144 61.300 -0.051 0.000 1.449 69 I CB -0.418 37.596 38.000 0.023 0.000 1.086 69 I HN 0.693 nan 8.210 nan 0.000 0.483 70 A N 0.541 123.419 122.820 0.098 0.000 1.852 70 A HA -0.373 3.947 4.320 0.000 0.000 0.217 70 A C 2.323 179.933 177.584 0.043 0.000 1.215 70 A CA 2.371 54.469 52.037 0.102 0.000 0.641 70 A CB -1.638 17.438 19.000 0.126 0.000 0.838 70 A HN 0.617 nan 8.150 nan 0.000 0.450 71 Y N 0.603 120.874 120.300 -0.048 0.000 2.181 71 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 71 Y C 1.921 177.680 175.900 -0.236 0.000 1.179 71 Y CA 2.100 60.149 58.100 -0.086 0.000 1.179 71 Y CB -0.316 38.166 38.460 0.037 0.000 0.973 71 Y HN 0.247 nan 8.280 nan 0.000 0.519 72 L N -1.191 119.825 121.223 -0.345 0.000 2.109 72 L HA -0.208 4.133 4.340 0.000 0.000 0.207 72 L C 2.464 179.090 176.870 -0.407 0.000 1.086 72 L CA 1.150 55.704 54.840 -0.476 0.000 0.760 72 L CB -0.733 40.973 42.059 -0.589 0.000 0.910 72 L HN 0.293 nan 8.230 nan 0.000 0.437 73 H N -0.104 118.806 119.070 -0.267 0.000 2.389 73 H HA -0.142 4.414 4.556 0.000 0.000 0.299 73 H C 1.952 177.138 175.328 -0.237 0.000 1.081 73 H CA 1.157 57.084 56.048 -0.202 0.000 1.345 73 H CB 0.221 29.907 29.762 -0.127 0.000 1.393 73 H HN 0.383 nan 8.280 nan 0.000 0.520 74 E N 0.272 120.381 120.200 -0.152 0.000 2.472 74 E HA -0.086 4.264 4.350 0.000 0.000 0.200 74 E C 0.479 176.875 176.600 -0.340 0.000 1.046 74 E CA 0.290 56.562 56.400 -0.213 0.000 0.871 74 E CB 0.236 29.810 29.700 -0.209 0.000 0.806 74 E HN 0.326 nan 8.360 nan 0.000 0.533 75 N N 0.655 119.071 118.700 -0.473 0.000 2.291 75 N HA -0.001 4.739 4.740 0.000 0.000 0.244 75 N C -0.599 174.650 175.510 -0.435 0.000 1.216 75 N CA -0.034 52.649 53.050 -0.613 0.000 0.879 75 N CB 0.614 38.393 38.487 -1.180 0.000 1.167 75 N HN 0.073 nan 8.380 nan 0.000 0.515 76 N N 0.478 119.019 118.700 -0.264 0.000 2.725 76 N HA -0.170 4.570 4.740 0.000 0.000 0.251 76 N C -1.564 173.844 175.510 -0.170 0.000 1.031 76 N CA 0.347 53.301 53.050 -0.160 0.000 0.720 76 N CB -0.986 37.417 38.487 -0.140 0.000 0.930 76 N HN -0.060 nan 8.380 nan 0.000 0.543 77 V N 1.067 120.846 119.914 -0.224 0.000 2.326 77 V HA 0.287 4.407 4.120 0.000 0.000 0.281 77 V C 1.635 177.585 176.094 -0.240 0.000 1.015 77 V CA -0.006 62.183 62.300 -0.185 0.000 0.823 77 V CB 1.053 32.771 31.823 -0.174 0.000 1.009 77 V HN 0.522 nan 8.190 nan 0.000 0.436 78 T N 3.202 117.657 114.554 -0.165 0.000 2.612 78 T HA -0.111 4.239 4.350 0.000 0.000 0.251 78 T C 1.939 176.557 174.700 -0.136 0.000 1.090 78 T CA 1.559 63.553 62.100 -0.177 0.000 1.198 78 T CB -0.391 68.425 68.868 -0.087 0.000 0.878 78 T HN 0.865 nan 8.240 nan 0.000 0.401 79 I N -1.219 119.282 120.570 -0.114 0.000 4.112 79 I HA -0.389 3.782 4.170 0.000 0.000 0.120 79 I C 1.664 177.675 176.117 -0.176 0.000 0.602 79 I CA 2.599 63.789 61.300 -0.183 0.000 1.025 79 I CB -1.729 36.127 38.000 -0.239 0.000 0.894 79 I HN 0.462 nan 8.210 nan 0.000 0.219 80 W N 1.982 123.317 121.300 0.058 0.000 3.325 80 W HA 0.235 4.895 4.660 0.001 0.000 0.370 80 W C 1.717 178.331 176.519 0.158 0.000 1.169 80 W CA 0.069 57.542 57.345 0.213 0.000 1.874 80 W CB -0.097 29.445 29.460 0.138 0.000 1.076 80 W HN 0.214 nan 8.180 nan 0.000 0.684 81 D N 0.138 120.633 120.400 0.158 0.000 2.194 81 D HA -0.149 4.492 4.640 0.000 0.000 0.204 81 D C 1.396 177.738 176.300 0.071 0.000 0.964 81 D CA 1.053 55.119 54.000 0.109 0.000 0.846 81 D CB -0.114 40.717 40.800 0.051 0.000 0.962 81 D HN 0.358 nan 8.370 nan 0.000 0.490 82 E N -0.871 119.282 120.200 -0.078 0.000 2.526 82 E HA -0.091 4.259 4.350 0.000 0.000 0.198 82 E C 0.556 176.858 176.600 -0.497 0.000 1.091 82 E CA 0.234 56.403 56.400 -0.385 0.000 0.880 82 E CB 0.176 29.430 29.700 -0.742 0.000 0.873 82 E HN 0.339 nan 8.360 nan 0.000 0.527 83 W N -0.988 120.396 121.300 0.139 0.000 1.807 83 W HA 0.363 5.024 4.660 0.001 0.000 0.251 83 W C 0.081 176.715 176.519 0.192 0.000 0.848 83 W CA -0.358 57.095 57.345 0.181 0.000 1.157 83 W CB 0.026 29.651 29.460 0.276 0.000 0.992 83 W HN -0.062 nan 8.180 nan 0.000 0.506 84 A N 2.091 125.127 122.820 0.359 0.000 2.340 84 A HA 0.373 4.693 4.320 0.000 0.000 0.268 84 A C 0.444 178.136 177.584 0.180 0.000 1.100 84 A CA 0.042 52.242 52.037 0.272 0.000 0.803 84 A CB 0.411 19.561 19.000 0.248 0.000 1.043 84 A HN 0.140 nan 8.150 nan 0.000 0.488 85 D N 0.799 121.289 120.400 0.150 0.000 2.376 85 D HA 0.046 4.686 4.640 0.000 0.000 0.268 85 D C 0.768 177.120 176.300 0.087 0.000 1.252 85 D CA 0.171 54.234 54.000 0.105 0.000 1.041 85 D CB -0.087 40.766 40.800 0.088 0.000 1.109 85 D HN 0.598 nan 8.370 nan 0.000 0.552 86 E N -0.765 119.472 120.200 0.063 0.000 2.070 86 E HA -0.229 4.121 4.350 0.000 0.000 0.197 86 E C 1.543 178.174 176.600 0.052 0.000 1.004 86 E CA 1.757 58.186 56.400 0.048 0.000 0.805 86 E CB -0.331 29.390 29.700 0.034 0.000 0.744 86 E HN 0.451 nan 8.360 nan 0.000 0.451 87 N N -0.663 118.071 118.700 0.058 0.000 2.494 87 N HA 0.033 4.773 4.740 0.000 0.000 0.182 87 N C 0.675 176.237 175.510 0.086 0.000 1.076 87 N CA 0.945 54.032 53.050 0.060 0.000 0.908 87 N CB 0.637 39.157 38.487 0.055 0.000 0.967 87 N HN 0.275 nan 8.380 nan 0.000 0.449 88 G N 0.072 108.937 108.800 0.109 0.000 2.207 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 88 G C -1.156 173.841 174.900 0.162 0.000 1.053 88 G CA -0.411 44.778 45.100 0.148 0.000 0.764 88 G HN 0.201 nan 8.290 nan 0.000 0.495 89 D N -0.723 119.763 120.400 0.143 0.000 2.198 89 D HA 0.683 5.324 4.640 0.000 0.000 0.247 89 D C 1.145 177.536 176.300 0.151 0.000 1.010 89 D CA -0.475 53.605 54.000 0.133 0.000 0.880 89 D CB 1.651 42.503 40.800 0.086 0.000 1.209 89 D HN 0.061 nan 8.370 nan 0.000 0.451 90 L N 0.437 121.739 121.223 0.131 0.000 2.966 90 L HA 0.413 4.753 4.340 0.000 0.000 0.262 90 L C 1.097 177.987 176.870 0.032 0.000 1.165 90 L CA 0.006 54.924 54.840 0.130 0.000 0.978 90 L CB 0.233 42.379 42.059 0.146 0.000 1.337 90 L HN 0.682 nan 8.230 nan 0.000 0.563 91 G N 0.364 109.162 108.800 -0.003 0.000 2.610 91 G HA2 -0.128 3.832 3.960 0.000 0.000 0.304 91 G HA3 -0.128 3.832 3.960 0.000 0.000 0.304 91 G C -2.775 172.055 174.900 -0.118 0.000 1.309 91 G CA -0.794 44.273 45.100 -0.056 0.000 0.906 91 G HN -0.125 nan 8.290 nan 0.000 0.521 92 P HA 0.377 nan 4.420 nan 0.000 0.220 92 P C 0.804 177.940 177.300 -0.274 0.000 1.806 92 P CA 0.128 63.109 63.100 -0.198 0.000 0.976 92 P CB -0.006 31.577 31.700 -0.195 0.000 1.952 93 V N -1.410 118.314 119.914 -0.315 0.000 3.709 93 V HA 0.317 4.437 4.120 0.000 0.000 0.276 93 V C 0.328 176.121 176.094 -0.502 0.000 0.967 93 V CA -1.015 61.006 62.300 -0.466 0.000 0.944 93 V CB -0.679 30.854 31.823 -0.483 0.000 1.243 93 V HN 0.094 nan 8.190 nan 0.000 0.413 94 Y N 0.869 120.850 120.300 -0.531 0.000 2.987 94 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 94 Y C 1.693 176.999 175.900 -0.989 0.000 1.272 94 Y CA 1.690 59.240 58.100 -0.917 0.000 1.562 94 Y CB -0.759 36.767 38.460 -1.555 0.000 1.253 94 Y HN 1.220 nan 8.280 nan 0.000 0.604 95 G N 1.058 109.361 108.800 -0.828 0.000 3.211 95 G HA2 -0.338 3.622 3.960 0.000 0.000 0.206 95 G HA3 -0.338 3.622 3.960 0.000 0.000 0.206 95 G C 1.357 176.153 174.900 -0.173 0.000 1.418 95 G CA 0.224 45.045 45.100 -0.465 0.000 0.958 95 G HN 0.524 nan 8.290 nan 0.000 0.567 96 K N 0.616 120.886 120.400 -0.217 0.000 2.026 96 K HA -0.015 4.306 4.320 0.000 0.000 0.208 96 K C 2.580 179.182 176.600 0.003 0.000 1.048 96 K CA 2.195 58.411 56.287 -0.118 0.000 0.929 96 K CB -0.400 32.004 32.500 -0.160 0.000 0.713 96 K HN 0.470 nan 8.250 nan 0.000 0.439 97 Q N -0.897 118.908 119.800 0.010 0.000 2.167 97 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 97 Q C 2.076 178.351 176.000 0.459 0.000 0.970 97 Q CA 1.056 56.978 55.803 0.198 0.000 0.855 97 Q CB -0.390 28.452 28.738 0.173 0.000 0.911 97 Q HN 0.358 nan 8.270 nan 0.000 0.438 98 W N 1.166 122.535 121.300 0.116 0.000 2.381 98 W HA -0.057 4.603 4.660 0.000 0.000 0.301 98 W C 2.060 178.666 176.519 0.144 0.000 1.205 98 W CA 0.703 58.136 57.345 0.146 0.000 1.285 98 W CB -0.131 29.417 29.460 0.145 0.000 1.133 98 W HN 0.111 nan 8.180 nan 0.000 0.521 99 R N -1.071 119.633 120.500 0.340 0.000 2.254 99 R HA 0.327 4.667 4.340 0.000 0.000 0.193 99 R C 0.385 176.773 176.300 0.147 0.000 0.929 99 R CA 0.837 57.058 56.100 0.202 0.000 1.038 99 R CB -0.310 30.046 30.300 0.094 0.000 1.009 99 R HN -0.003 nan 8.270 nan 0.000 0.512 100 A N 0.619 123.541 122.820 0.170 0.000 3.453 100 A HA 0.148 4.468 4.320 0.000 0.000 0.262 100 A C -1.091 176.698 177.584 0.341 0.000 1.026 100 A CA -0.673 51.484 52.037 0.200 0.000 0.938 100 A CB -0.083 18.904 19.000 -0.021 0.000 1.246 100 A HN 0.301 nan 8.150 nan 0.000 0.546 101 W N 2.928 124.316 121.300 0.146 0.000 2.322 101 W HA 0.306 4.966 4.660 -0.000 0.000 0.328 101 W C -3.114 173.446 176.519 0.068 0.000 1.395 101 W CA -1.625 55.777 57.345 0.095 0.000 1.267 101 W CB 0.718 30.213 29.460 0.059 0.000 1.259 101 W HN 0.275 nan 8.180 nan 0.000 0.560 102 P HA 0.083 nan 4.420 nan 0.000 0.282 102 P C -0.141 177.137 177.300 -0.037 0.000 1.274 102 P CA 0.220 63.207 63.100 -0.189 0.000 0.770 102 P CB 0.834 32.396 31.700 -0.229 0.000 0.867 103 T N 1.352 115.894 114.554 -0.020 0.000 2.849 103 T HA 0.296 4.647 4.350 0.000 0.000 0.284 103 T C -1.727 172.965 174.700 -0.013 0.000 1.004 103 T CA -1.851 60.289 62.100 0.066 0.000 1.021 103 T CB 0.157 69.045 68.868 0.034 0.000 1.013 103 T HN 0.117 nan 8.240 nan 0.000 0.527 104 P HA -0.013 nan 4.420 nan 0.000 0.222 104 P C 0.831 178.118 177.300 -0.021 0.000 1.147 104 P CA 0.773 63.870 63.100 -0.005 0.000 0.790 104 P CB 0.011 31.720 31.700 0.016 0.000 0.780 105 D N -2.434 117.953 120.400 -0.022 0.000 2.342 105 D HA 0.131 4.771 4.640 0.000 0.000 0.221 105 D C 1.245 177.521 176.300 -0.041 0.000 1.101 105 D CA 0.451 54.437 54.000 -0.023 0.000 0.837 105 D CB -0.044 40.750 40.800 -0.010 0.000 0.938 105 D HN 0.196 nan 8.370 nan 0.000 0.508 106 G N 1.274 110.026 108.800 -0.080 0.000 2.258 106 G HA2 -0.290 3.670 3.960 0.000 0.000 0.233 106 G HA3 -0.290 3.670 3.960 0.000 0.000 0.233 106 G C 0.637 175.428 174.900 -0.183 0.000 1.006 106 G CA -0.203 44.835 45.100 -0.105 0.000 0.620 106 G HN 0.367 nan 8.290 nan 0.000 0.511 107 R N 0.090 120.504 120.500 -0.143 0.000 2.783 107 R HA 0.584 4.924 4.340 0.000 0.000 0.276 107 R C -0.168 175.934 176.300 -0.331 0.000 1.223 107 R CA -0.026 56.008 56.100 -0.110 0.000 1.173 107 R CB 0.206 30.497 30.300 -0.015 0.000 1.157 107 R HN 0.442 nan 8.270 nan 0.000 0.600 108 H N -0.001 119.111 119.070 0.070 0.000 2.856 108 H HA 0.294 4.850 4.556 0.001 0.000 0.355 108 H C -0.698 174.694 175.328 0.106 0.000 1.079 108 H CA -0.610 55.496 56.048 0.096 0.000 1.240 108 H CB 1.552 31.351 29.762 0.062 0.000 1.701 108 H HN 0.213 nan 8.280 nan 0.000 0.527 109 I N 2.228 122.953 120.570 0.260 0.000 2.359 109 I HA 0.054 4.224 4.170 0.000 0.000 0.294 109 I C 0.538 176.765 176.117 0.184 0.000 0.987 109 I CA -0.349 61.053 61.300 0.170 0.000 1.225 109 I CB 1.458 39.510 38.000 0.088 0.000 1.366 109 I HN 0.521 nan 8.210 nan 0.000 0.466 110 D N 5.870 126.347 120.400 0.128 0.000 2.467 110 D HA 0.201 4.841 4.640 0.000 0.000 0.220 110 D C 0.857 177.223 176.300 0.111 0.000 1.103 110 D CA -0.220 53.862 54.000 0.137 0.000 0.886 110 D CB 0.984 41.855 40.800 0.118 0.000 1.025 110 D HN 0.459 nan 8.370 nan 0.000 0.514 111 Q N 2.500 122.365 119.800 0.108 0.000 2.167 111 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 111 Q C 1.645 177.661 176.000 0.027 0.000 0.970 111 Q CA 0.726 56.539 55.803 0.017 0.000 0.855 111 Q CB 0.583 29.291 28.738 -0.049 0.000 0.911 111 Q HN 0.580 nan 8.270 nan 0.000 0.438 112 I N 0.375 121.022 120.570 0.129 0.000 2.286 112 I HA -0.167 4.003 4.170 0.000 0.000 0.245 112 I C 2.075 178.271 176.117 0.131 0.000 1.104 112 I CA 1.363 62.750 61.300 0.144 0.000 1.397 112 I CB -1.284 36.914 38.000 0.329 0.000 1.072 112 I HN 0.158 nan 8.210 nan 0.000 0.417 113 T N 0.607 115.294 114.554 0.223 0.000 2.821 113 T HA -0.124 4.226 4.350 0.000 0.000 0.267 113 T C 1.937 176.678 174.700 0.068 0.000 1.046 113 T CA 1.856 64.065 62.100 0.181 0.000 1.139 113 T CB -0.236 68.757 68.868 0.210 0.000 0.871 113 T HN 0.319 nan 8.240 nan 0.000 0.454 114 T N 1.773 116.353 114.554 0.044 0.000 2.708 114 T HA -0.066 4.284 4.350 0.000 0.000 0.266 114 T C 2.171 176.853 174.700 -0.029 0.000 1.037 114 T CA 0.892 62.992 62.100 0.001 0.000 1.146 114 T CB -0.544 68.314 68.868 -0.018 0.000 0.865 114 T HN 0.118 nan 8.240 nan 0.000 0.435 115 V N 1.442 121.330 119.914 -0.044 0.000 2.332 115 V HA -0.136 3.984 4.120 0.000 0.000 0.248 115 V C 2.479 178.494 176.094 -0.131 0.000 1.055 115 V CA 1.429 63.679 62.300 -0.084 0.000 1.038 115 V CB -0.612 31.162 31.823 -0.081 0.000 0.651 115 V HN 0.426 nan 8.190 nan 0.000 0.450 116 L N -0.209 120.946 121.223 -0.114 0.000 1.994 116 L HA -0.246 4.095 4.340 0.000 0.000 0.208 116 L C 2.287 179.107 176.870 -0.085 0.000 1.071 116 L CA 2.299 57.064 54.840 -0.124 0.000 0.745 116 L CB -0.667 41.333 42.059 -0.098 0.000 0.892 116 L HN 0.452 nan 8.230 nan 0.000 0.431 117 N N -1.120 117.551 118.700 -0.047 0.000 2.289 117 N HA -0.211 4.529 4.740 0.000 0.000 0.184 117 N C 1.763 177.249 175.510 -0.041 0.000 1.016 117 N CA 0.780 53.810 53.050 -0.033 0.000 0.872 117 N CB 0.056 38.536 38.487 -0.011 0.000 0.973 117 N HN 0.445 nan 8.380 nan 0.000 0.433 118 Q N 0.067 119.837 119.800 -0.050 0.000 2.137 118 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 118 Q C 1.721 177.686 176.000 -0.058 0.000 0.960 118 Q CA 0.603 56.378 55.803 -0.046 0.000 0.847 118 Q CB 0.085 28.798 28.738 -0.041 0.000 0.915 118 Q HN 0.241 nan 8.270 nan 0.000 0.448 119 L N 1.320 122.491 121.223 -0.086 0.000 2.046 119 L HA -0.181 4.160 4.340 0.000 0.000 0.208 119 L C 1.863 178.687 176.870 -0.076 0.000 1.077 119 L CA 1.889 56.669 54.840 -0.100 0.000 0.747 119 L CB -0.423 41.536 42.059 -0.166 0.000 0.896 119 L HN 0.089 nan 8.230 nan 0.000 0.432 120 K N -1.171 119.189 120.400 -0.067 0.000 2.116 120 K HA -0.001 4.320 4.320 0.000 0.000 0.203 120 K C 1.638 178.214 176.600 -0.040 0.000 1.052 120 K CA 1.083 57.340 56.287 -0.050 0.000 0.952 120 K CB 0.018 32.493 32.500 -0.043 0.000 0.729 120 K HN 0.402 nan 8.250 nan 0.000 0.446 121 N N 0.139 118.817 118.700 -0.037 0.000 2.368 121 N HA -0.057 4.683 4.740 0.000 0.000 0.178 121 N C -0.211 175.281 175.510 -0.030 0.000 1.076 121 N CA 0.632 53.664 53.050 -0.029 0.000 0.889 121 N CB 0.652 39.125 38.487 -0.023 0.000 1.040 121 N HN 0.033 nan 8.380 nan 0.000 0.463 122 D N 0.254 120.633 120.400 -0.035 0.000 2.968 122 D HA 0.147 4.787 4.640 0.000 0.000 0.301 122 D C -1.880 174.395 176.300 -0.041 0.000 1.226 122 D CA -1.563 52.417 54.000 -0.033 0.000 0.746 122 D CB 0.815 41.599 40.800 -0.027 0.000 1.278 122 D HN -0.045 nan 8.370 nan 0.000 0.544 123 P HA -0.112 nan 4.420 nan 0.000 0.219 123 P C 0.546 177.795 177.300 -0.085 0.000 1.146 123 P CA 0.880 63.939 63.100 -0.067 0.000 0.808 123 P CB 0.525 32.181 31.700 -0.074 0.000 0.779 124 D N -0.353 120.002 120.400 -0.074 0.000 2.347 124 D HA -0.023 4.618 4.640 0.000 0.000 0.215 124 D C 0.940 177.215 176.300 -0.043 0.000 0.976 124 D CA 0.422 54.374 54.000 -0.080 0.000 0.884 124 D CB -0.276 40.489 40.800 -0.058 0.000 0.915 124 D HN 0.141 nan 8.370 nan 0.000 0.526 125 S N 0.435 116.120 115.700 -0.026 0.000 2.561 125 S HA -0.072 4.398 4.470 0.000 0.000 0.294 125 S C 1.084 175.699 174.600 0.025 0.000 1.294 125 S CA 0.064 58.262 58.200 -0.003 0.000 1.055 125 S CB 0.564 63.760 63.200 -0.006 0.000 0.819 125 S HN 0.118 nan 8.310 nan 0.000 0.503 126 R N 2.033 122.554 120.500 0.036 0.000 2.427 126 R HA 0.151 4.491 4.340 0.000 0.000 0.262 126 R C 0.512 176.844 176.300 0.054 0.000 0.943 126 R CA 0.047 56.188 56.100 0.068 0.000 1.081 126 R CB 0.139 30.476 30.300 0.061 0.000 1.166 126 R HN 0.664 nan 8.270 nan 0.000 0.534 127 R N 0.174 120.692 120.500 0.031 0.000 2.772 127 R HA 0.306 4.646 4.340 0.000 0.000 0.358 127 R C -0.670 175.623 176.300 -0.012 0.000 1.143 127 R CA -0.303 55.801 56.100 0.008 0.000 1.153 127 R CB -0.003 30.293 30.300 -0.007 0.000 1.329 127 R HN 0.004 nan 8.270 nan 0.000 0.615 128 I N 2.475 123.059 120.570 0.023 0.000 2.276 128 I HA 0.326 4.496 4.170 0.000 0.000 0.290 128 I C -0.302 175.820 176.117 0.008 0.000 1.109 128 I CA -0.329 60.996 61.300 0.041 0.000 1.229 128 I CB 0.328 38.402 38.000 0.123 0.000 1.452 128 I HN 0.303 nan 8.210 nan 0.000 0.497 129 I N 5.312 125.797 120.570 -0.141 0.000 2.828 129 I HA 0.523 4.693 4.170 0.000 0.000 0.302 129 I C -0.701 175.100 176.117 -0.525 0.000 1.101 129 I CA -1.035 60.031 61.300 -0.390 0.000 1.031 129 I CB 2.912 40.615 38.000 -0.494 0.000 1.231 129 I HN -0.004 nan 8.210 nan 0.000 0.427 130 V N 2.856 122.218 119.914 -0.920 0.000 2.525 130 V HA 0.420 4.540 4.120 0.000 0.000 0.299 130 V C -0.496 175.041 176.094 -0.929 0.000 1.034 130 V CA -0.453 61.263 62.300 -0.973 0.000 0.863 130 V CB 1.783 32.680 31.823 -1.544 0.000 0.999 130 V HN 0.742 nan 8.190 nan 0.000 0.423 131 S N 3.052 118.507 115.700 -0.407 0.000 2.473 131 S HA 0.739 5.209 4.470 0.000 0.000 0.307 131 S C 0.662 175.510 174.600 0.414 0.000 1.094 131 S CA 0.267 58.473 58.200 0.010 0.000 1.070 131 S CB 1.880 65.175 63.200 0.159 0.000 1.019 131 S HN 0.979 nan 8.310 nan 0.000 0.480 132 A N 4.467 127.612 122.820 0.541 0.000 2.252 132 A HA 0.241 4.561 4.320 0.000 0.000 0.213 132 A C 0.691 178.506 177.584 0.386 0.000 1.188 132 A CA -0.409 51.935 52.037 0.512 0.000 0.863 132 A CB -0.051 19.272 19.000 0.539 0.000 0.893 132 A HN 0.874 nan 8.150 nan 0.000 0.495 133 W N 2.445 123.952 121.300 0.344 0.000 1.828 133 W HA 0.155 4.815 4.660 -0.000 0.000 0.470 133 W C -0.253 176.428 176.519 0.270 0.000 0.786 133 W CA -0.224 57.264 57.345 0.239 0.000 1.816 133 W CB -0.506 29.088 29.460 0.225 0.000 1.798 133 W HN 0.412 nan 8.180 nan 0.000 0.252 134 N N 2.885 121.448 118.700 -0.227 0.000 2.645 134 N HA 0.077 4.817 4.740 0.000 0.000 0.233 134 N C 1.089 176.317 175.510 -0.469 0.000 1.058 134 N CA -0.337 52.444 53.050 -0.450 0.000 0.942 134 N CB 0.793 38.656 38.487 -1.041 0.000 1.210 134 N HN 0.022 nan 8.380 nan 0.000 0.512 135 V N 3.183 122.924 119.914 -0.289 0.000 2.278 135 V HA -0.279 3.841 4.120 0.000 0.000 0.251 135 V C 2.436 178.402 176.094 -0.213 0.000 1.062 135 V CA 2.339 64.494 62.300 -0.243 0.000 1.038 135 V CB -0.953 30.872 31.823 0.004 0.000 0.646 135 V HN 0.819 nan 8.190 nan 0.000 0.447 136 G N -1.214 107.481 108.800 -0.174 0.000 2.501 136 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 136 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 136 G C 1.261 176.037 174.900 -0.207 0.000 1.114 136 G CA 0.849 45.853 45.100 -0.160 0.000 0.757 136 G HN 0.636 nan 8.290 nan 0.000 0.559 137 E N -0.781 119.243 120.200 -0.292 0.000 2.630 137 E HA 0.273 4.623 4.350 0.000 0.000 0.218 137 E C 1.933 178.363 176.600 -0.284 0.000 0.977 137 E CA -0.376 55.858 56.400 -0.276 0.000 1.038 137 E CB 0.342 29.849 29.700 -0.321 0.000 1.051 137 E HN 0.291 nan 8.360 nan 0.000 0.487 138 L N 1.892 122.919 121.223 -0.326 0.000 2.079 138 L HA -0.218 4.122 4.340 0.000 0.000 0.210 138 L C 1.989 178.734 176.870 -0.208 0.000 1.081 138 L CA 1.430 56.064 54.840 -0.343 0.000 0.752 138 L CB -0.390 41.423 42.059 -0.409 0.000 0.896 138 L HN 0.272 nan 8.230 nan 0.000 0.433 139 D N -0.364 119.945 120.400 -0.152 0.000 2.371 139 D HA -0.164 4.476 4.640 0.000 0.000 0.221 139 D C 1.392 177.645 176.300 -0.079 0.000 0.986 139 D CA 0.701 54.646 54.000 -0.091 0.000 0.899 139 D CB -0.051 40.709 40.800 -0.067 0.000 0.902 139 D HN 0.374 nan 8.370 nan 0.000 0.530 140 K N -0.478 119.857 120.400 -0.108 0.000 2.358 140 K HA 0.231 4.551 4.320 0.000 0.000 0.197 140 K C 0.705 177.252 176.600 -0.087 0.000 1.025 140 K CA -0.123 56.112 56.287 -0.087 0.000 1.104 140 K CB 0.606 33.046 32.500 -0.101 0.000 0.855 140 K HN 0.106 nan 8.250 nan 0.000 0.531 141 M N 0.195 119.727 119.600 -0.114 0.000 2.277 141 M HA 0.210 4.690 4.480 0.000 0.000 0.350 141 M C 1.152 177.429 176.300 -0.037 0.000 1.180 141 M CA -0.299 54.933 55.300 -0.114 0.000 1.103 141 M CB 1.537 34.017 32.600 -0.200 0.000 1.577 141 M HN 0.043 nan 8.290 nan 0.000 0.459 142 A N 3.302 126.131 122.820 0.015 0.000 2.024 142 A HA 0.060 4.380 4.320 0.000 0.000 0.220 142 A C 0.369 178.003 177.584 0.084 0.000 1.164 142 A CA 1.371 53.479 52.037 0.119 0.000 0.643 142 A CB -0.494 18.645 19.000 0.231 0.000 0.806 142 A HN 0.683 nan 8.150 nan 0.000 0.451 143 L N -6.300 114.916 121.223 -0.011 0.000 2.653 143 L HA 0.775 5.115 4.340 0.000 0.000 0.257 143 L C -0.410 176.411 176.870 -0.082 0.000 0.969 143 L CA -1.087 53.722 54.840 -0.051 0.000 0.869 143 L CB 0.802 42.746 42.059 -0.192 0.000 1.439 143 L HN 0.173 nan 8.230 nan 0.000 0.414 144 A N 1.217 124.018 122.820 -0.031 0.000 2.440 144 A HA 0.746 5.066 4.320 0.000 0.000 0.251 144 A C -2.256 175.363 177.584 0.059 0.000 1.089 144 A CA -1.105 50.910 52.037 -0.036 0.000 0.779 144 A CB -0.694 18.375 19.000 0.114 0.000 1.022 144 A HN 0.694 nan 8.150 nan 0.000 0.492 145 P HA 0.078 nan 4.420 nan 0.000 0.261 145 P C 0.289 177.835 177.300 0.410 0.000 1.183 145 P CA -0.165 62.945 63.100 0.017 0.000 0.761 145 P CB 0.485 32.159 31.700 -0.044 0.000 0.785 146 C N 1.946 121.525 119.300 0.465 0.000 2.576 146 C HA -0.026 4.434 4.460 0.000 0.000 0.281 146 C C 1.228 176.511 174.990 0.488 0.000 1.292 146 C CA 0.430 59.721 59.018 0.455 0.000 1.697 146 C CB -1.139 26.889 27.740 0.481 0.000 2.109 146 C HN 0.598 nan 8.230 nan 0.000 0.497 147 H N 0.285 119.699 119.070 0.572 0.000 3.008 147 H HA 0.515 5.071 4.556 0.000 0.000 0.268 147 H C 0.492 176.229 175.328 0.682 0.000 1.323 147 H CA 0.218 56.559 56.048 0.488 0.000 1.401 147 H CB 0.148 30.178 29.762 0.448 0.000 1.556 147 H HN 0.334 nan 8.280 nan 0.000 0.502 148 A N 3.431 126.614 122.820 0.605 0.000 2.169 148 A HA 0.205 4.525 4.320 0.000 0.000 0.210 148 A C -0.024 177.976 177.584 0.692 0.000 1.168 148 A CA -0.026 52.405 52.037 0.656 0.000 0.813 148 A CB 0.309 19.680 19.000 0.619 0.000 0.861 148 A HN 0.536 nan 8.150 nan 0.000 0.481 149 F N 0.154 120.345 119.950 0.402 0.000 2.605 149 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 149 F C -1.637 174.314 175.800 0.253 0.000 1.159 149 F CA -1.596 56.543 58.000 0.232 0.000 0.999 149 F CB 1.396 40.461 39.000 0.107 0.000 1.258 149 F HN 0.165 nan 8.300 nan 0.000 0.464 150 F N 3.373 123.155 119.950 -0.279 0.000 2.591 150 F HA 0.675 5.203 4.527 0.001 0.000 0.309 150 F C -1.463 174.061 175.800 -0.459 0.000 1.098 150 F CA -0.864 56.967 58.000 -0.282 0.000 0.937 150 F CB 1.785 40.652 39.000 -0.223 0.000 1.250 150 F HN 0.557 nan 8.300 nan 0.000 0.447 151 Q N 2.875 122.566 119.800 -0.181 0.000 2.337 151 Q HA 0.557 4.897 4.340 0.000 0.000 0.270 151 Q C -2.071 173.830 176.000 -0.166 0.000 1.043 151 Q CA -0.644 55.049 55.803 -0.184 0.000 0.794 151 Q CB 1.940 30.646 28.738 -0.053 0.000 1.281 151 Q HN 0.732 nan 8.270 nan 0.000 0.446 152 F N 2.315 122.331 119.950 0.109 0.000 2.408 152 F HA 0.546 5.073 4.527 0.000 0.000 0.325 152 F C -0.571 175.347 175.800 0.197 0.000 1.082 152 F CA -0.350 57.740 58.000 0.149 0.000 1.032 152 F CB 1.163 40.222 39.000 0.098 0.000 1.259 152 F HN 0.543 nan 8.300 nan 0.000 0.503 153 Y N 0.602 121.048 120.300 0.243 0.000 2.436 153 Y HA 0.604 5.154 4.550 0.000 0.000 0.327 153 Y C -2.035 173.930 175.900 0.108 0.000 1.138 153 Y CA -1.042 57.135 58.100 0.129 0.000 1.042 153 Y CB 1.186 39.697 38.460 0.084 0.000 1.302 153 Y HN 0.350 nan 8.280 nan 0.000 0.439 154 V N 6.098 125.790 119.914 -0.369 0.000 2.581 154 V HA 0.892 5.012 4.120 0.000 0.000 0.303 154 V C 0.077 175.849 176.094 -0.536 0.000 1.041 154 V CA 0.294 62.419 62.300 -0.293 0.000 0.907 154 V CB 0.861 32.584 31.823 -0.168 0.000 0.994 154 V HN 1.027 nan 8.190 nan 0.000 0.442 155 A N 2.501 125.166 122.820 -0.258 0.000 1.780 155 A HA 0.410 4.730 4.320 0.000 0.000 0.178 155 A C 0.214 177.756 177.584 -0.070 0.000 2.054 155 A CA 0.047 51.978 52.037 -0.176 0.000 1.289 155 A CB 0.188 19.198 19.000 0.017 0.000 0.942 155 A HN 0.620 nan 8.150 nan 0.000 0.659 156 D N 0.540 120.932 120.400 -0.014 0.000 2.772 156 D HA 0.441 5.081 4.640 0.000 0.000 0.273 156 D C 0.727 177.024 176.300 -0.005 0.000 1.233 156 D CA 0.805 54.801 54.000 -0.006 0.000 0.984 156 D CB 0.056 40.864 40.800 0.013 0.000 1.000 156 D HN 0.869 nan 8.370 nan 0.000 0.514 157 G N 1.475 110.262 108.800 -0.020 0.000 2.166 157 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 157 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 157 G C 0.407 175.305 174.900 -0.003 0.000 0.986 157 G CA 0.255 45.346 45.100 -0.015 0.000 0.683 157 G HN 0.380 nan 8.290 nan 0.000 0.527 158 K N -0.638 119.765 120.400 0.005 0.000 2.207 158 K HA 0.656 4.977 4.320 0.000 0.000 0.255 158 K C -0.666 175.963 176.600 0.048 0.000 0.941 158 K CA -1.063 55.242 56.287 0.031 0.000 0.825 158 K CB 2.149 34.683 32.500 0.056 0.000 1.119 158 K HN 0.096 nan 8.250 nan 0.000 0.430 159 L N 1.886 123.147 121.223 0.063 0.000 2.265 159 L HA 0.336 4.677 4.340 0.000 0.000 0.289 159 L C -0.852 176.131 176.870 0.189 0.000 1.033 159 L CA 0.325 55.234 54.840 0.115 0.000 0.814 159 L CB 1.339 43.445 42.059 0.078 0.000 1.203 159 L HN 0.497 nan 8.230 nan 0.000 0.423 160 S N 3.402 119.270 115.700 0.280 0.000 2.664 160 S HA 0.750 5.220 4.470 0.000 0.000 0.304 160 S C -1.246 173.536 174.600 0.304 0.000 1.099 160 S CA -0.598 57.770 58.200 0.280 0.000 1.003 160 S CB 1.682 65.048 63.200 0.277 0.000 1.092 160 S HN 0.828 nan 8.310 nan 0.000 0.525 161 C N 1.741 121.175 119.300 0.223 0.000 2.891 161 C HA 0.636 5.096 4.460 0.000 0.000 0.342 161 C C -1.383 173.665 174.990 0.096 0.000 1.126 161 C CA -0.346 58.732 59.018 0.100 0.000 1.322 161 C CB 1.029 28.801 27.740 0.054 0.000 1.763 161 C HN 0.974 nan 8.230 nan 0.000 0.491 162 Q N 3.437 123.229 119.800 -0.013 0.000 2.333 162 Q HA 0.747 5.087 4.340 0.000 0.000 0.267 162 Q C -1.549 174.438 176.000 -0.023 0.000 1.012 162 Q CA -0.637 55.126 55.803 -0.068 0.000 0.824 162 Q CB 1.836 30.527 28.738 -0.078 0.000 1.290 162 Q HN 0.792 nan 8.270 nan 0.000 0.449 163 L N 3.954 125.115 121.223 -0.104 0.000 2.329 163 L HA 0.503 4.844 4.340 0.000 0.000 0.279 163 L C -2.006 174.765 176.870 -0.165 0.000 1.014 163 L CA -0.509 54.276 54.840 -0.092 0.000 0.814 163 L CB 1.518 43.452 42.059 -0.210 0.000 1.257 163 L HN 0.707 nan 8.230 nan 0.000 0.424 164 Y N 3.834 124.087 120.300 -0.078 0.000 2.334 164 Y HA 0.476 5.026 4.550 0.001 0.000 0.336 164 Y C -0.508 175.337 175.900 -0.092 0.000 0.960 164 Y CA -0.184 57.822 58.100 -0.157 0.000 1.164 164 Y CB 1.052 39.480 38.460 -0.053 0.000 1.155 164 Y HN 0.722 nan 8.280 nan 0.000 0.478 165 Q N 6.730 126.127 119.800 -0.672 0.000 2.372 165 Q HA 0.252 4.592 4.340 0.000 0.000 0.259 165 Q C 0.931 176.734 176.000 -0.329 0.000 0.993 165 Q CA -0.637 55.029 55.803 -0.227 0.000 0.854 165 Q CB 0.946 29.680 28.738 -0.006 0.000 1.231 165 Q HN 0.980 nan 8.270 nan 0.000 0.462 166 R N 1.419 121.938 120.500 0.031 0.000 2.092 166 R HA 0.038 4.378 4.340 0.000 0.000 0.231 166 R C 0.439 176.836 176.300 0.162 0.000 1.119 166 R CA 0.847 57.027 56.100 0.133 0.000 0.970 166 R CB 0.149 30.538 30.300 0.148 0.000 0.864 166 R HN 0.297 nan 8.270 nan 0.000 0.440 167 S N -0.660 115.176 115.700 0.227 0.000 2.538 167 S HA 0.481 4.952 4.470 0.000 0.000 0.288 167 S C -1.609 173.187 174.600 0.327 0.000 1.108 167 S CA -0.770 57.621 58.200 0.319 0.000 0.971 167 S CB 1.902 65.311 63.200 0.347 0.000 1.041 167 S HN 0.393 nan 8.310 nan 0.000 0.483 168 C N 5.415 124.868 119.300 0.255 0.000 2.505 168 C HA 0.576 5.037 4.460 0.000 0.000 0.342 168 C C -0.036 174.761 174.990 -0.322 0.000 1.121 168 C CA -0.732 58.362 59.018 0.126 0.000 1.306 168 C CB -0.681 27.264 27.740 0.341 0.000 1.897 168 C HN 1.002 nan 8.230 nan 0.000 0.446 169 C N 7.094 126.364 119.300 -0.050 0.000 2.289 169 C HA 0.376 4.836 4.460 0.000 0.000 0.340 169 C C 1.664 176.710 174.990 0.092 0.000 1.152 169 C CA -0.041 59.005 59.018 0.047 0.000 1.650 169 C CB -1.246 26.725 27.740 0.386 0.000 2.203 169 C HN 0.850 nan 8.230 nan 0.000 0.511 170 V N 5.766 125.689 119.914 0.015 0.000 2.282 170 V HA -0.218 3.902 4.120 0.000 0.000 0.249 170 V C 1.915 178.110 176.094 0.168 0.000 1.057 170 V CA 2.599 64.914 62.300 0.025 0.000 1.032 170 V CB -1.062 30.711 31.823 -0.084 0.000 0.645 170 V HN 0.907 nan 8.190 nan 0.000 0.447 171 F N -0.176 119.855 119.950 0.135 0.000 2.084 171 F HA -0.096 4.431 4.527 0.000 0.000 0.296 171 F C 2.020 177.892 175.800 0.121 0.000 1.111 171 F CA 1.786 59.869 58.000 0.138 0.000 1.224 171 F CB -0.110 38.922 39.000 0.054 0.000 0.991 171 F HN -0.022 nan 8.300 nan 0.000 0.471 172 L N -1.026 120.270 121.223 0.121 0.000 2.145 172 L HA 0.105 4.445 4.340 0.000 0.000 0.201 172 L C 2.639 179.518 176.870 0.015 0.000 1.075 172 L CA 1.128 55.966 54.840 -0.003 0.000 0.773 172 L CB -1.227 40.924 42.059 0.153 0.000 0.936 172 L HN 0.275 nan 8.230 nan 0.000 0.451 173 G N -0.451 108.405 108.800 0.093 0.000 2.426 173 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 173 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 173 G C 1.495 176.477 174.900 0.137 0.000 1.156 173 G CA 0.032 45.196 45.100 0.106 0.000 0.802 173 G HN 0.079 nan 8.290 nan 0.000 0.534 174 L N 1.805 123.086 121.223 0.097 0.000 1.990 174 L HA 0.004 4.344 4.340 0.000 0.000 0.213 174 L C 0.037 176.879 176.870 -0.047 0.000 1.072 174 L CA 2.063 56.916 54.840 0.021 0.000 0.755 174 L CB -1.102 40.954 42.059 -0.006 0.000 0.889 174 L HN 0.087 nan 8.230 nan 0.000 0.432 175 P HA -0.216 nan 4.420 nan 0.000 0.216 175 P C 1.649 178.863 177.300 -0.143 0.000 1.150 175 P CA 1.557 64.493 63.100 -0.273 0.000 0.843 175 P CB -0.161 31.335 31.700 -0.340 0.000 0.787 176 F N 0.068 119.930 119.950 -0.146 0.000 2.128 176 F HA -0.110 4.417 4.527 0.000 0.000 0.295 176 F C 2.017 177.777 175.800 -0.066 0.000 1.100 176 F CA 1.382 59.328 58.000 -0.091 0.000 1.260 176 F CB -0.477 38.499 39.000 -0.040 0.000 1.009 176 F HN -0.138 nan 8.300 nan 0.000 0.476 177 N N 0.606 119.443 118.700 0.229 0.000 2.142 177 N HA -0.155 4.585 4.740 0.000 0.000 0.186 177 N C 2.115 177.716 175.510 0.152 0.000 1.023 177 N CA 1.665 54.843 53.050 0.215 0.000 0.852 177 N CB -0.432 38.229 38.487 0.289 0.000 0.998 177 N HN 0.326 nan 8.380 nan 0.000 0.424 178 I N 1.497 122.075 120.570 0.013 0.000 2.142 178 I HA -0.247 3.923 4.170 0.000 0.000 0.240 178 I C 2.452 178.312 176.117 -0.428 0.000 1.078 178 I CA 1.157 62.384 61.300 -0.121 0.000 1.343 178 I CB -0.386 37.438 38.000 -0.293 0.000 1.046 178 I HN 0.061 nan 8.210 nan 0.000 0.405 179 A N -0.312 122.254 122.820 -0.424 0.000 1.933 179 A HA -0.237 4.083 4.320 0.000 0.000 0.218 179 A C 2.480 179.867 177.584 -0.328 0.000 1.175 179 A CA 2.170 53.910 52.037 -0.494 0.000 0.628 179 A CB -0.786 18.020 19.000 -0.323 0.000 0.814 179 A HN 0.418 nan 8.150 nan 0.000 0.444 180 S N -1.602 113.937 115.700 -0.268 0.000 2.353 180 S HA -0.200 4.271 4.470 0.000 0.000 0.222 180 S C 1.913 176.295 174.600 -0.363 0.000 1.035 180 S CA 1.809 59.855 58.200 -0.256 0.000 1.025 180 S CB -0.518 62.587 63.200 -0.159 0.000 0.902 180 S HN 0.620 nan 8.310 nan 0.000 0.440 181 Y N 1.461 121.527 120.300 -0.389 0.000 2.263 181 Y HA 0.147 4.697 4.550 0.000 0.000 0.292 181 Y C 2.670 178.207 175.900 -0.606 0.000 1.130 181 Y CA 0.733 58.523 58.100 -0.517 0.000 1.179 181 Y CB -0.711 37.371 38.460 -0.630 0.000 0.998 181 Y HN 0.369 nan 8.280 nan 0.000 0.532 182 A N 0.002 122.426 122.820 -0.660 0.000 1.940 182 A HA -0.193 4.127 4.320 0.000 0.000 0.219 182 A C 2.256 179.819 177.584 -0.036 0.000 1.176 182 A CA 1.503 53.246 52.037 -0.491 0.000 0.631 182 A CB -1.065 17.454 19.000 -0.802 0.000 0.814 182 A HN 0.500 nan 8.150 nan 0.000 0.446 183 L N -1.268 119.946 121.223 -0.015 0.000 1.989 183 L HA -0.202 4.138 4.340 0.000 0.000 0.211 183 L C 2.545 179.412 176.870 -0.004 0.000 1.071 183 L CA 1.587 56.470 54.840 0.072 0.000 0.749 183 L CB -0.345 41.639 42.059 -0.126 0.000 0.890 183 L HN 0.479 nan 8.230 nan 0.000 0.431 184 L N -0.698 120.462 121.223 -0.105 0.000 2.013 184 L HA -0.222 4.118 4.340 0.000 0.000 0.212 184 L C 2.383 179.277 176.870 0.040 0.000 1.073 184 L CA 1.760 56.562 54.840 -0.064 0.000 0.753 184 L CB -0.535 41.450 42.059 -0.124 0.000 0.890 184 L HN 0.017 nan 8.230 nan 0.000 0.432 185 V N -0.463 119.496 119.914 0.076 0.000 2.282 185 V HA -0.378 3.742 4.120 0.000 0.000 0.249 185 V C 2.571 178.684 176.094 0.032 0.000 1.057 185 V CA 2.144 64.516 62.300 0.121 0.000 1.032 185 V CB -1.063 30.801 31.823 0.068 0.000 0.645 185 V HN 0.573 nan 8.190 nan 0.000 0.447 186 H N -0.671 118.428 119.070 0.050 0.000 2.353 186 H HA -0.116 4.440 4.556 0.000 0.000 0.300 186 H C 2.408 177.745 175.328 0.016 0.000 1.090 186 H CA 2.123 58.204 56.048 0.055 0.000 1.327 186 H CB -0.156 29.660 29.762 0.090 0.000 1.383 186 H HN 0.397 nan 8.280 nan 0.000 0.508 187 M N -0.471 119.173 119.600 0.073 0.000 2.117 187 M HA -0.183 4.297 4.480 0.000 0.000 0.262 187 M C 2.459 178.735 176.300 -0.039 0.000 1.065 187 M CA 1.343 56.580 55.300 -0.105 0.000 1.114 187 M CB -0.124 32.265 32.600 -0.353 0.000 1.361 187 M HN 0.152 nan 8.290 nan 0.000 0.408 188 M N 0.059 119.625 119.600 -0.056 0.000 2.132 188 M HA -0.095 4.386 4.480 0.000 0.000 0.263 188 M C 2.566 178.821 176.300 -0.074 0.000 1.065 188 M CA 1.762 56.994 55.300 -0.114 0.000 1.122 188 M CB -1.275 31.183 32.600 -0.237 0.000 1.365 188 M HN 0.364 nan 8.290 nan 0.000 0.411 189 A N -0.105 122.693 122.820 -0.036 0.000 1.908 189 A HA -0.249 4.071 4.320 0.000 0.000 0.218 189 A C 2.122 179.712 177.584 0.008 0.000 1.181 189 A CA 2.088 54.112 52.037 -0.021 0.000 0.627 189 A CB -0.898 18.085 19.000 -0.028 0.000 0.818 189 A HN 0.643 nan 8.150 nan 0.000 0.445 190 Q N -1.231 118.599 119.800 0.050 0.000 2.079 190 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 190 Q C 1.904 177.936 176.000 0.054 0.000 0.974 190 Q CA 1.402 57.248 55.803 0.072 0.000 0.840 190 Q CB -0.130 28.689 28.738 0.135 0.000 0.898 190 Q HN 0.590 nan 8.270 nan 0.000 0.430 191 Q N -0.866 118.968 119.800 0.055 0.000 2.436 191 Q HA -0.050 4.290 4.340 0.000 0.000 0.209 191 Q C 1.256 177.244 176.000 -0.020 0.000 0.965 191 Q CA 0.724 56.541 55.803 0.023 0.000 0.910 191 Q CB 0.309 29.058 28.738 0.017 0.000 0.980 191 Q HN 0.452 nan 8.270 nan 0.000 0.491 192 C N 0.270 119.552 119.300 -0.030 0.000 3.336 192 C HA 0.150 4.610 4.460 0.000 0.000 0.291 192 C C -0.162 174.810 174.990 -0.029 0.000 1.363 192 C CA -0.741 58.251 59.018 -0.044 0.000 1.737 192 C CB -0.002 27.694 27.740 -0.074 0.000 2.274 192 C HN 0.408 nan 8.230 nan 0.000 0.663 193 D N 1.559 121.950 120.400 -0.015 0.000 2.746 193 D HA -0.135 4.505 4.640 0.000 0.000 0.241 193 D C -0.581 175.712 176.300 -0.012 0.000 1.140 193 D CA 0.931 54.925 54.000 -0.009 0.000 0.707 193 D CB -0.920 39.873 40.800 -0.011 0.000 1.034 193 D HN 0.474 nan 8.370 nan 0.000 0.423 194 L N 0.092 121.309 121.223 -0.010 0.000 2.393 194 L HA 0.353 4.693 4.340 0.000 0.000 0.260 194 L C 0.655 177.524 176.870 -0.001 0.000 1.002 194 L CA -1.033 53.801 54.840 -0.010 0.000 0.818 194 L CB 2.104 44.151 42.059 -0.020 0.000 1.369 194 L HN -0.201 nan 8.230 nan 0.000 0.412 195 E N 1.249 121.451 120.200 0.004 0.000 2.349 195 E HA 0.280 4.630 4.350 0.000 0.000 0.262 195 E C -0.488 176.109 176.600 -0.005 0.000 1.088 195 E CA -0.425 55.980 56.400 0.009 0.000 0.899 195 E CB 1.996 31.707 29.700 0.019 0.000 1.044 195 E HN 0.366 nan 8.360 nan 0.000 0.420 196 V N -0.670 119.223 119.914 -0.034 0.000 2.775 196 V HA 0.629 4.749 4.120 0.000 0.000 0.299 196 V C 0.630 176.726 176.094 0.002 0.000 1.062 196 V CA 0.196 62.447 62.300 -0.082 0.000 1.063 196 V CB 1.029 32.681 31.823 -0.286 0.000 0.994 196 V HN 0.690 nan 8.190 nan 0.000 0.483 197 G N 2.580 111.407 108.800 0.045 0.000 3.410 197 G HA2 0.404 4.364 3.960 0.000 0.000 0.189 197 G HA3 0.404 4.364 3.960 0.000 0.000 0.189 197 G C -0.708 174.262 174.900 0.116 0.000 1.404 197 G CA -0.398 44.757 45.100 0.092 0.000 0.898 197 G HN 0.716 nan 8.290 nan 0.000 0.650 198 D N -0.228 120.258 120.400 0.143 0.000 2.181 198 D HA 0.418 5.058 4.640 0.000 0.000 0.248 198 D C -1.395 175.052 176.300 0.244 0.000 1.020 198 D CA -0.155 53.941 54.000 0.160 0.000 0.891 198 D CB 2.367 43.220 40.800 0.089 0.000 1.187 198 D HN 0.138 nan 8.370 nan 0.000 0.443 199 F N 1.785 121.816 119.950 0.134 0.000 2.375 199 F HA 0.383 4.910 4.527 0.000 0.000 0.361 199 F C -1.044 174.883 175.800 0.212 0.000 1.117 199 F CA -0.714 57.376 58.000 0.150 0.000 1.037 199 F CB 0.883 39.970 39.000 0.146 0.000 1.192 199 F HN -0.035 nan 8.300 nan 0.000 0.452 200 V N 6.636 126.308 119.914 -0.403 0.000 2.347 200 V HA 0.114 4.234 4.120 0.000 0.000 0.280 200 V C -0.923 174.783 176.094 -0.646 0.000 1.021 200 V CA -0.621 61.429 62.300 -0.417 0.000 0.847 200 V CB 1.055 32.739 31.823 -0.232 0.000 0.990 200 V HN 0.814 nan 8.190 nan 0.000 0.444 201 W N 4.798 125.693 121.300 -0.675 0.000 2.433 201 W HA 0.648 5.308 4.660 0.001 0.000 0.315 201 W C -0.152 176.202 176.519 -0.274 0.000 1.087 201 W CA -0.040 57.020 57.345 -0.475 0.000 1.205 201 W CB 1.530 30.866 29.460 -0.208 0.000 1.288 201 W HN 0.528 nan 8.180 nan 0.000 0.504 202 T N 4.943 118.849 114.554 -1.079 0.000 2.879 202 T HA 0.630 4.980 4.350 0.000 0.000 0.290 202 T C -0.259 173.436 174.700 -1.674 0.000 0.993 202 T CA -0.551 60.928 62.100 -1.035 0.000 0.975 202 T CB 1.357 69.898 68.868 -0.545 0.000 0.981 202 T HN 0.602 nan 8.240 nan 0.000 0.439 203 G N 0.750 108.645 108.800 -1.509 0.000 2.481 203 G HA2 0.652 4.612 3.960 0.000 0.000 0.315 203 G HA3 0.652 4.612 3.960 0.000 0.000 0.315 203 G C 0.422 174.925 174.900 -0.661 0.000 1.231 203 G CA -0.484 43.912 45.100 -1.175 0.000 0.968 203 G HN 0.807 nan 8.290 nan 0.000 0.482 204 G N -0.502 108.035 108.800 -0.438 0.000 2.908 204 G HA2 0.175 4.135 3.960 0.000 0.000 0.188 204 G HA3 0.175 4.135 3.960 0.000 0.000 0.188 204 G C -0.078 174.969 174.900 0.245 0.000 1.903 204 G CA 0.071 45.140 45.100 -0.052 0.000 0.883 204 G HN 0.564 nan 8.290 nan 0.000 0.515 205 D N 1.415 122.044 120.400 0.382 0.000 2.344 205 D HA 0.257 4.897 4.640 0.000 0.000 0.253 205 D C -0.524 175.997 176.300 0.367 0.000 1.255 205 D CA 0.235 54.471 54.000 0.393 0.000 0.894 205 D CB 0.221 41.202 40.800 0.301 0.000 1.067 205 D HN -0.040 nan 8.370 nan 0.000 0.492 206 T N 5.705 120.427 114.554 0.281 0.000 2.743 206 T HA 0.304 4.654 4.350 0.000 0.000 0.292 206 T C -0.057 174.708 174.700 0.107 0.000 0.972 206 T CA -0.658 61.534 62.100 0.154 0.000 0.967 206 T CB 0.736 69.703 68.868 0.165 0.000 0.926 206 T HN 0.442 nan 8.240 nan 0.000 0.459 207 H N 1.759 120.873 119.070 0.073 0.000 2.977 207 H HA 0.683 5.239 4.556 0.000 0.000 0.350 207 H C -1.651 173.697 175.328 0.034 0.000 1.238 207 H CA -1.449 54.599 56.048 -0.000 0.000 1.124 207 H CB 1.191 30.892 29.762 -0.102 0.000 1.866 207 H HN 0.356 nan 8.280 nan 0.000 0.550 208 L N 1.831 123.126 121.223 0.119 0.000 2.376 208 L HA 0.301 4.641 4.340 0.000 0.000 0.275 208 L C -0.924 176.014 176.870 0.114 0.000 0.987 208 L CA -0.857 54.085 54.840 0.170 0.000 0.828 208 L CB 1.597 43.724 42.059 0.114 0.000 1.249 208 L HN 0.496 nan 8.230 nan 0.000 0.409 209 Y N 1.408 121.760 120.300 0.088 0.000 2.379 209 Y HA -0.033 4.517 4.550 0.000 0.000 0.337 209 Y C 1.753 177.585 175.900 -0.112 0.000 1.238 209 Y CA 0.463 58.500 58.100 -0.104 0.000 1.405 209 Y CB 1.251 39.464 38.460 -0.412 0.000 1.310 209 Y HN 0.640 nan 8.280 nan 0.000 0.569 210 S N 1.146 116.879 115.700 0.055 0.000 2.365 210 S HA -0.223 4.247 4.470 0.000 0.000 0.225 210 S C 1.284 175.907 174.600 0.038 0.000 1.039 210 S CA 1.655 59.878 58.200 0.039 0.000 1.033 210 S CB -0.401 62.817 63.200 0.030 0.000 0.887 210 S HN 0.792 nan 8.310 nan 0.000 0.447 211 N N 0.744 119.448 118.700 0.006 0.000 2.441 211 N HA -0.033 4.708 4.740 0.000 0.000 0.225 211 N C -0.139 175.467 175.510 0.160 0.000 1.208 211 N CA 0.353 53.425 53.050 0.035 0.000 0.847 211 N CB -0.301 38.196 38.487 0.017 0.000 1.121 211 N HN 0.366 nan 8.380 nan 0.000 0.479 212 H N -0.777 118.282 119.070 -0.018 0.000 3.398 212 H HA 0.294 4.850 4.556 0.000 0.000 0.260 212 H C 1.518 176.761 175.328 -0.141 0.000 1.189 212 H CA -0.403 55.547 56.048 -0.164 0.000 1.145 212 H CB 0.523 30.218 29.762 -0.111 0.000 1.599 212 H HN 0.017 nan 8.280 nan 0.000 0.615 213 M N 0.584 120.243 119.600 0.099 0.000 2.082 213 M HA -0.151 4.329 4.480 0.000 0.000 0.258 213 M C 1.219 177.630 176.300 0.184 0.000 1.069 213 M CA 1.409 56.797 55.300 0.146 0.000 1.102 213 M CB -0.505 32.173 32.600 0.130 0.000 1.336 213 M HN 0.218 nan 8.290 nan 0.000 0.404 214 D N -0.108 120.328 120.400 0.060 0.000 2.084 214 D HA -0.169 4.471 4.640 0.000 0.000 0.194 214 D C 2.077 178.387 176.300 0.017 0.000 0.990 214 D CA 1.299 55.318 54.000 0.031 0.000 0.826 214 D CB -0.347 40.447 40.800 -0.010 0.000 0.971 214 D HN 0.358 nan 8.370 nan 0.000 0.453 215 Q N 0.266 119.996 119.800 -0.118 0.000 2.061 215 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 215 Q C 2.295 178.251 176.000 -0.073 0.000 0.984 215 Q CA 1.622 57.305 55.803 -0.201 0.000 0.846 215 Q CB -0.752 27.563 28.738 -0.704 0.000 0.902 215 Q HN 0.213 nan 8.270 nan 0.000 0.421 216 T N -0.339 114.152 114.554 -0.104 0.000 2.684 216 T HA -0.183 4.167 4.350 0.000 0.000 0.267 216 T C 1.376 176.069 174.700 -0.013 0.000 1.036 216 T CA 1.792 63.901 62.100 0.014 0.000 1.148 216 T CB -0.420 68.433 68.868 -0.025 0.000 0.863 216 T HN 0.397 nan 8.240 nan 0.000 0.436 217 H N 0.278 119.348 119.070 -0.000 0.000 2.387 217 H HA 0.024 4.581 4.556 0.000 0.000 0.299 217 H C 2.032 177.367 175.328 0.010 0.000 1.090 217 H CA 1.136 57.186 56.048 0.004 0.000 1.332 217 H CB -0.328 29.431 29.762 -0.004 0.000 1.386 217 H HN 0.116 nan 8.280 nan 0.000 0.516 218 L N 0.648 121.946 121.223 0.126 0.000 2.027 218 L HA -0.171 4.169 4.340 0.000 0.000 0.206 218 L C 2.255 179.159 176.870 0.058 0.000 1.074 218 L CA 1.804 56.693 54.840 0.081 0.000 0.745 218 L CB -0.762 41.339 42.059 0.070 0.000 0.898 218 L HN 0.265 nan 8.230 nan 0.000 0.433 219 Q N -0.761 119.089 119.800 0.083 0.000 2.170 219 Q HA -0.156 4.185 4.340 0.000 0.000 0.203 219 Q C 2.085 178.094 176.000 0.016 0.000 0.976 219 Q CA 1.518 57.362 55.803 0.069 0.000 0.858 219 Q CB -0.188 28.660 28.738 0.184 0.000 0.907 219 Q HN 0.626 nan 8.270 nan 0.000 0.433 220 L N 0.198 121.426 121.223 0.009 0.000 2.551 220 L HA -0.059 4.281 4.340 0.000 0.000 0.228 220 L C 1.871 178.734 176.870 -0.012 0.000 1.153 220 L CA 0.290 55.120 54.840 -0.018 0.000 0.851 220 L CB 0.021 42.043 42.059 -0.062 0.000 0.959 220 L HN 0.172 nan 8.230 nan 0.000 0.451 221 S N -1.033 114.663 115.700 -0.007 0.000 2.439 221 S HA 0.061 4.531 4.470 0.000 0.000 0.224 221 S C 0.852 175.434 174.600 -0.029 0.000 1.029 221 S CA 0.139 58.338 58.200 -0.001 0.000 0.946 221 S CB 0.068 63.279 63.200 0.018 0.000 0.797 221 S HN 0.304 nan 8.310 nan 0.000 0.504 222 R N 2.309 122.747 120.500 -0.103 0.000 2.438 222 R HA 0.226 4.566 4.340 0.000 0.000 0.287 222 R C -0.153 176.055 176.300 -0.153 0.000 1.077 222 R CA 0.107 56.062 56.100 -0.242 0.000 1.034 222 R CB 0.376 30.258 30.300 -0.697 0.000 0.993 222 R HN 0.143 nan 8.270 nan 0.000 0.459 223 E N 3.846 124.030 120.200 -0.026 0.000 2.289 223 E HA 0.163 4.513 4.350 0.000 0.000 0.278 223 E C -2.127 174.536 176.600 0.104 0.000 1.032 223 E CA -2.026 54.408 56.400 0.057 0.000 0.854 223 E CB 0.842 30.601 29.700 0.098 0.000 1.046 223 E HN 0.336 nan 8.360 nan 0.000 0.409 224 P HA 0.120 nan 4.420 nan 0.000 0.269 224 P C -0.348 177.019 177.300 0.111 0.000 1.215 224 P CA 0.171 63.327 63.100 0.093 0.000 0.780 224 P CB 0.727 32.473 31.700 0.078 0.000 0.898 225 R N 2.285 122.853 120.500 0.113 0.000 2.892 225 R HA 0.528 4.868 4.340 0.000 0.000 0.265 225 R C -2.334 174.012 176.300 0.078 0.000 1.025 225 R CA -2.124 54.026 56.100 0.084 0.000 0.982 225 R CB 0.135 30.471 30.300 0.060 0.000 1.185 225 R HN 0.322 nan 8.270 nan 0.000 0.484 226 P HA -0.098 nan 4.420 nan 0.000 0.264 226 P C -0.630 176.725 177.300 0.091 0.000 1.173 226 P CA 0.503 63.644 63.100 0.068 0.000 0.761 226 P CB 0.420 32.151 31.700 0.052 0.000 0.794 227 L N 5.003 126.284 121.223 0.098 0.000 2.417 227 L HA 0.316 4.657 4.340 0.000 0.000 0.268 227 L C -1.346 175.597 176.870 0.121 0.000 1.158 227 L CA -1.775 53.135 54.840 0.117 0.000 0.819 227 L CB 0.203 42.325 42.059 0.105 0.000 1.112 227 L HN 0.357 nan 8.230 nan 0.000 0.458 228 P HA 0.215 nan 4.420 nan 0.000 0.297 228 P C -1.211 176.138 177.300 0.081 0.000 1.303 228 P CA -0.515 62.651 63.100 0.109 0.000 0.753 228 P CB 0.980 32.744 31.700 0.106 0.000 1.281 229 K N -0.052 120.358 120.400 0.018 0.000 2.397 229 K HA 0.416 4.736 4.320 0.000 0.000 0.253 229 K C -0.614 175.908 176.600 -0.129 0.000 0.932 229 K CA -0.954 55.330 56.287 -0.005 0.000 0.795 229 K CB 1.811 34.315 32.500 0.006 0.000 1.159 229 K HN 0.341 nan 8.250 nan 0.000 0.424 230 L N 3.830 124.922 121.223 -0.218 0.000 2.371 230 L HA 0.474 4.814 4.340 0.000 0.000 0.272 230 L C -0.678 176.037 176.870 -0.258 0.000 1.124 230 L CA 0.039 54.627 54.840 -0.420 0.000 0.816 230 L CB 0.511 42.136 42.059 -0.723 0.000 1.129 230 L HN 0.520 nan 8.230 nan 0.000 0.448 231 I N 5.960 126.397 120.570 -0.221 0.000 2.466 231 I HA 0.371 4.541 4.170 0.000 0.000 0.289 231 I C -0.788 175.235 176.117 -0.156 0.000 1.026 231 I CA -0.401 60.811 61.300 -0.148 0.000 1.078 231 I CB 1.770 39.698 38.000 -0.120 0.000 1.249 231 I HN 0.473 nan 8.210 nan 0.000 0.429 232 I N 6.422 126.910 120.570 -0.137 0.000 2.330 232 I HA 0.271 4.441 4.170 0.000 0.000 0.289 232 I C 0.561 176.579 176.117 -0.166 0.000 1.001 232 I CA -0.522 60.660 61.300 -0.198 0.000 1.193 232 I CB 1.213 39.147 38.000 -0.110 0.000 1.345 232 I HN 0.539 nan 8.210 nan 0.000 0.461 233 K N 6.230 126.504 120.400 -0.209 0.000 2.520 233 K HA 0.301 4.621 4.320 0.000 0.000 0.205 233 K C 0.131 176.645 176.600 -0.144 0.000 1.035 233 K CA -0.095 56.101 56.287 -0.152 0.000 1.188 233 K CB 0.298 32.713 32.500 -0.143 0.000 0.894 233 K HN 0.484 nan 8.250 nan 0.000 0.497 234 R N 0.929 121.333 120.500 -0.159 0.000 3.513 234 R HA 0.060 4.400 4.340 0.000 0.000 0.243 234 R C -2.001 174.192 176.300 -0.179 0.000 1.033 234 R CA -0.556 55.452 56.100 -0.154 0.000 1.083 234 R CB 1.057 31.255 30.300 -0.170 0.000 1.246 234 R HN -0.044 nan 8.270 nan 0.000 0.526 235 K N 5.062 125.369 120.400 -0.154 0.000 2.354 235 K HA 0.390 4.710 4.320 0.000 0.000 0.257 235 K C -2.287 174.177 176.600 -0.227 0.000 1.062 235 K CA -1.705 54.481 56.287 -0.167 0.000 0.971 235 K CB 1.118 33.568 32.500 -0.084 0.000 1.305 235 K HN 0.292 nan 8.250 nan 0.000 0.449 236 P HA 0.022 nan 4.420 nan 0.000 0.271 236 P C 0.168 177.342 177.300 -0.210 0.000 1.244 236 P CA -0.182 62.703 63.100 -0.358 0.000 0.793 236 P CB 0.728 32.047 31.700 -0.635 0.000 0.984 237 E N -0.372 119.751 120.200 -0.127 0.000 2.204 237 E HA -0.046 4.304 4.350 0.000 0.000 0.194 237 E C 0.461 177.037 176.600 -0.039 0.000 0.989 237 E CA 0.793 57.156 56.400 -0.061 0.000 0.824 237 E CB -0.014 29.671 29.700 -0.025 0.000 0.756 237 E HN 0.502 nan 8.360 nan 0.000 0.477 238 S N -1.943 113.730 115.700 -0.045 0.000 2.638 238 S HA 0.271 4.741 4.470 0.000 0.000 0.274 238 S C 0.500 175.089 174.600 -0.019 0.000 1.157 238 S CA -0.816 57.378 58.200 -0.010 0.000 0.826 238 S CB 0.434 63.695 63.200 0.103 0.000 1.139 238 S HN 0.082 nan 8.310 nan 0.000 0.474 239 I N 0.094 120.599 120.570 -0.108 0.000 3.334 239 I HA 0.148 4.318 4.170 0.000 0.000 0.282 239 I C 0.021 176.136 176.117 -0.004 0.000 1.313 239 I CA 0.655 61.957 61.300 0.004 0.000 1.396 239 I CB -0.242 37.601 38.000 -0.262 0.000 1.054 239 I HN 0.640 nan 8.210 nan 0.000 0.495 240 F N -0.275 119.812 119.950 0.228 0.000 2.695 240 F HA 0.154 4.681 4.527 0.000 0.000 0.303 240 F C 1.249 177.153 175.800 0.172 0.000 1.091 240 F CA -0.136 57.981 58.000 0.195 0.000 1.300 240 F CB -0.109 38.967 39.000 0.127 0.000 1.071 240 F HN 0.037 nan 8.300 nan 0.000 0.578 241 D N -1.202 119.349 120.400 0.252 0.000 2.368 241 D HA 0.024 4.665 4.640 0.000 0.000 0.218 241 D C -0.052 176.276 176.300 0.047 0.000 1.112 241 D CA 0.118 54.187 54.000 0.115 0.000 0.834 241 D CB -0.189 40.615 40.800 0.006 0.000 0.953 241 D HN 0.134 nan 8.370 nan 0.000 0.505 242 Y N 1.809 122.190 120.300 0.136 0.000 2.397 242 Y HA 0.100 4.650 4.550 0.000 0.000 0.335 242 Y C 1.502 177.521 175.900 0.197 0.000 1.213 242 Y CA -0.086 58.096 58.100 0.136 0.000 1.391 242 Y CB 0.709 39.312 38.460 0.240 0.000 1.293 242 Y HN -0.154 nan 8.280 nan 0.000 0.557 243 R N 2.428 123.109 120.500 0.301 0.000 2.807 243 R HA 0.329 4.669 4.340 0.000 0.000 0.276 243 R C 0.192 176.714 176.300 0.371 0.000 0.979 243 R CA -0.760 55.530 56.100 0.316 0.000 0.928 243 R CB 0.541 30.964 30.300 0.205 0.000 1.191 243 R HN 0.646 nan 8.270 nan 0.000 0.471 244 F N 2.209 122.310 119.950 0.251 0.000 2.085 244 F HA -0.283 4.244 4.527 0.000 0.000 0.299 244 F C 1.360 177.274 175.800 0.191 0.000 1.096 244 F CA 2.485 60.586 58.000 0.168 0.000 1.227 244 F CB 0.038 39.063 39.000 0.042 0.000 0.983 244 F HN 0.746 nan 8.300 nan 0.000 0.482 245 E N 0.184 120.435 120.200 0.084 0.000 2.160 245 E HA -0.213 4.138 4.350 0.000 0.000 0.195 245 E C 1.717 178.214 176.600 -0.171 0.000 0.991 245 E CA 1.385 57.744 56.400 -0.068 0.000 0.810 245 E CB -0.675 29.051 29.700 0.043 0.000 0.742 245 E HN 0.471 nan 8.360 nan 0.000 0.466 246 D N -0.208 120.074 120.400 -0.195 0.000 2.315 246 D HA -0.128 4.512 4.640 0.000 0.000 0.211 246 D C -0.151 175.749 176.300 -0.667 0.000 0.977 246 D CA 0.905 54.648 54.000 -0.427 0.000 0.894 246 D CB -0.118 40.368 40.800 -0.524 0.000 0.910 246 D HN 0.173 nan 8.370 nan 0.000 0.490 247 F N 0.050 119.849 119.950 -0.251 0.000 2.458 247 F HA 0.453 4.980 4.527 0.000 0.000 0.330 247 F C 0.488 176.078 175.800 -0.349 0.000 1.082 247 F CA -1.002 56.812 58.000 -0.310 0.000 0.995 247 F CB 1.697 40.468 39.000 -0.381 0.000 1.170 247 F HN -0.385 nan 8.300 nan 0.000 0.478 248 E N 2.168 122.285 120.200 -0.139 0.000 2.291 248 E HA 0.459 4.809 4.350 0.000 0.000 0.276 248 E C -1.923 174.554 176.600 -0.206 0.000 0.896 248 E CA -0.796 55.502 56.400 -0.170 0.000 0.774 248 E CB 1.965 31.583 29.700 -0.136 0.000 1.227 248 E HN 0.561 nan 8.360 nan 0.000 0.413 249 I N 3.626 124.064 120.570 -0.219 0.000 2.315 249 I HA 0.293 4.463 4.170 0.000 0.000 0.291 249 I C -0.724 175.323 176.117 -0.116 0.000 1.006 249 I CA -0.070 61.081 61.300 -0.247 0.000 1.265 249 I CB 1.111 38.913 38.000 -0.330 0.000 1.387 249 I HN 0.552 nan 8.210 nan 0.000 0.475 250 E N 5.628 125.774 120.200 -0.090 0.000 2.183 250 E HA 0.542 4.892 4.350 0.000 0.000 0.271 250 E C 0.564 177.172 176.600 0.014 0.000 0.919 250 E CA -0.130 56.253 56.400 -0.030 0.000 0.781 250 E CB 1.091 30.768 29.700 -0.038 0.000 1.140 250 E HN 0.914 nan 8.360 nan 0.000 0.402 251 G N 3.320 112.144 108.800 0.039 0.000 2.157 251 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 251 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 251 G C -0.467 174.501 174.900 0.112 0.000 0.979 251 G CA 0.340 45.474 45.100 0.056 0.000 0.650 251 G HN 0.549 nan 8.290 nan 0.000 0.529 252 Y N 1.953 122.234 120.300 -0.032 0.000 2.640 252 Y HA 0.503 5.054 4.550 0.000 0.000 0.355 252 Y C 0.115 175.997 175.900 -0.030 0.000 1.088 252 Y CA -1.156 56.926 58.100 -0.030 0.000 1.443 252 Y CB 0.558 38.991 38.460 -0.045 0.000 1.224 252 Y HN 0.137 nan 8.280 nan 0.000 0.516 253 D N 8.651 128.913 120.400 -0.230 0.000 2.483 253 D HA 0.289 4.929 4.640 0.000 0.000 0.281 253 D C -2.848 173.224 176.300 -0.381 0.000 1.174 253 D CA -1.996 51.832 54.000 -0.287 0.000 0.938 253 D CB 0.647 41.362 40.800 -0.141 0.000 1.002 253 D HN 0.272 nan 8.370 nan 0.000 0.501 254 P HA 0.237 nan 4.420 nan 0.000 0.278 254 P C -0.276 176.885 177.300 -0.231 0.000 1.258 254 P CA -0.420 62.417 63.100 -0.438 0.000 0.811 254 P CB 1.207 32.478 31.700 -0.715 0.000 1.063 255 H N 0.635 119.615 119.070 -0.149 0.000 2.671 255 H HA 0.197 4.753 4.556 0.000 0.000 0.372 255 H C -1.516 173.763 175.328 -0.081 0.000 1.227 255 H CA -0.610 55.389 56.048 -0.083 0.000 1.426 255 H CB -0.753 28.988 29.762 -0.036 0.000 1.480 255 H HN 0.372 nan 8.280 nan 0.000 0.611 256 P HA 0.015 nan 4.420 nan 0.000 0.268 256 P C 0.345 177.675 177.300 0.049 0.000 1.208 256 P CA -0.153 62.969 63.100 0.037 0.000 0.777 256 P CB 0.492 32.218 31.700 0.043 0.000 0.875 257 G N 1.832 110.652 108.800 0.032 0.000 2.690 257 G HA2 0.342 4.302 3.960 0.000 0.000 0.239 257 G HA3 0.342 4.302 3.960 0.000 0.000 0.239 257 G C -0.282 174.665 174.900 0.079 0.000 1.233 257 G CA -0.528 44.598 45.100 0.042 0.000 0.847 257 G HN 0.489 nan 8.290 nan 0.000 0.588 258 I N 0.961 121.597 120.570 0.110 0.000 2.468 258 I HA 0.234 4.404 4.170 0.000 0.000 0.285 258 I C -0.238 175.997 176.117 0.197 0.000 1.039 258 I CA -1.008 60.392 61.300 0.167 0.000 1.074 258 I CB 2.036 40.197 38.000 0.269 0.000 1.228 258 I HN 0.163 nan 8.210 nan 0.000 0.436 259 K N 4.456 124.936 120.400 0.133 0.000 2.270 259 K HA 0.779 5.100 4.320 0.000 0.000 0.276 259 K C -0.439 176.220 176.600 0.098 0.000 1.023 259 K CA -0.151 56.206 56.287 0.116 0.000 0.955 259 K CB 1.862 34.407 32.500 0.076 0.000 0.975 259 K HN 0.796 nan 8.250 nan 0.000 0.471 260 A N 4.192 127.075 122.820 0.104 0.000 2.594 260 A HA 0.593 4.913 4.320 0.000 0.000 0.295 260 A C -2.733 174.900 177.584 0.081 0.000 1.071 260 A CA -1.339 50.712 52.037 0.023 0.000 0.685 260 A CB 1.253 20.163 19.000 -0.150 0.000 1.285 260 A HN 0.407 nan 8.150 nan 0.000 0.405 261 P HA 0.354 nan 4.420 nan 0.000 0.276 261 P C -0.695 176.715 177.300 0.183 0.000 1.230 261 P CA -0.224 62.952 63.100 0.127 0.000 0.776 261 P CB 1.246 33.004 31.700 0.096 0.000 0.888 262 V N 3.096 123.052 119.914 0.069 0.000 2.350 262 V HA 0.579 4.699 4.120 0.000 0.000 0.276 262 V C -0.120 175.933 176.094 -0.068 0.000 1.028 262 V CA -0.710 61.608 62.300 0.029 0.000 0.860 262 V CB 0.207 32.040 31.823 0.016 0.000 0.990 262 V HN 0.695 nan 8.190 nan 0.000 0.453 263 A N 8.164 130.858 122.820 -0.209 0.000 2.396 263 A HA 0.647 4.967 4.320 0.000 0.000 0.279 263 A C -0.252 177.273 177.584 -0.097 0.000 1.165 263 A CA -0.272 51.620 52.037 -0.242 0.000 0.824 263 A CB -0.343 18.326 19.000 -0.551 0.000 1.100 263 A HN 1.034 nan 8.150 nan 0.000 0.516 264 I N 0.000 120.553 120.570 -0.029 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.330 61.300 0.050 0.000 1.566 264 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494