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 3bfi_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 QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLMSN 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 0.000 176.658 176.600 0.097 0.000 0.988 2 K CA 0.000 56.347 56.287 0.099 0.000 0.838 2 K CB 0.000 32.545 32.500 0.075 0.000 1.064 3 Q N 0.231 120.099 119.800 0.114 0.000 2.084 3 Q HA -0.127 4.207 4.340 -0.009 0.000 0.202 3 Q C 1.665 177.745 176.000 0.133 0.000 0.978 3 Q CA 2.126 57.970 55.803 0.069 0.000 0.844 3 Q CB -0.360 28.325 28.738 -0.088 0.000 0.898 3 Q HN 0.387 nan 8.270 nan 0.000 0.426 4 Y N 0.936 121.284 120.300 0.080 0.000 2.145 4 Y HA -0.201 4.342 4.550 -0.011 0.000 0.286 4 Y C 1.629 177.512 175.900 -0.028 0.000 1.145 4 Y CA 1.489 59.596 58.100 0.011 0.000 1.148 4 Y CB -0.169 38.290 38.460 -0.001 0.000 0.981 4 Y HN 0.037 nan 8.280 nan 0.000 0.507 5 L N -0.150 121.071 121.223 -0.003 0.000 2.131 5 L HA -0.198 4.136 4.340 -0.009 0.000 0.210 5 L C 2.262 179.063 176.870 -0.115 0.000 1.092 5 L CA 1.652 56.433 54.840 -0.099 0.000 0.759 5 L CB -0.608 41.457 42.059 0.010 0.000 0.903 5 L HN 0.263 nan 8.230 nan 0.000 0.435 6 E N 0.187 120.351 120.200 -0.060 0.000 2.106 6 E HA -0.207 4.138 4.350 -0.009 0.000 0.192 6 E C 2.312 178.848 176.600 -0.106 0.000 0.984 6 E CA 0.789 57.159 56.400 -0.050 0.000 0.806 6 E CB -0.049 29.652 29.700 0.001 0.000 0.750 6 E HN 0.416 nan 8.360 nan 0.000 0.458 7 L N 0.578 121.694 121.223 -0.180 0.000 2.017 7 L HA -0.200 4.134 4.340 -0.009 0.000 0.208 7 L C 2.488 179.173 176.870 -0.307 0.000 1.073 7 L CA 1.264 55.903 54.840 -0.335 0.000 0.745 7 L CB -0.182 41.635 42.059 -0.405 0.000 0.894 7 L HN 0.302 nan 8.230 nan 0.000 0.432 8 M N -0.532 118.851 119.600 -0.362 0.000 2.073 8 M HA -0.335 4.140 4.480 -0.009 0.000 0.258 8 M C 2.237 178.431 176.300 -0.178 0.000 1.070 8 M CA 2.295 57.414 55.300 -0.301 0.000 1.103 8 M CB -0.128 32.252 32.600 -0.366 0.000 1.321 8 M HN 0.242 nan 8.290 nan 0.000 0.405 9 Q N 0.556 120.271 119.800 -0.141 0.000 2.084 9 Q HA -0.225 4.110 4.340 -0.009 0.000 0.202 9 Q C 1.861 177.821 176.000 -0.067 0.000 0.978 9 Q CA 2.121 57.874 55.803 -0.083 0.000 0.844 9 Q CB -0.300 28.408 28.738 -0.051 0.000 0.898 9 Q HN 0.498 nan 8.270 nan 0.000 0.426 10 K N -0.907 119.443 120.400 -0.082 0.000 2.097 10 K HA -0.106 4.209 4.320 -0.009 0.000 0.206 10 K C 1.756 178.324 176.600 -0.053 0.000 1.049 10 K CA 1.398 57.649 56.287 -0.059 0.000 0.933 10 K CB 0.012 32.467 32.500 -0.075 0.000 0.717 10 K HN 0.164 nan 8.250 nan 0.000 0.442 11 V N 1.797 121.663 119.914 -0.080 0.000 2.358 11 V HA -0.246 3.868 4.120 -0.009 0.000 0.246 11 V C 2.367 178.448 176.094 -0.021 0.000 1.047 11 V CA 1.494 63.768 62.300 -0.042 0.000 1.035 11 V CB -0.383 31.412 31.823 -0.047 0.000 0.658 11 V HN 0.316 nan 8.190 nan 0.000 0.452 12 L N -0.055 121.143 121.223 -0.041 0.000 1.989 12 L HA -0.212 4.122 4.340 -0.009 0.000 0.211 12 L C 2.414 179.286 176.870 0.003 0.000 1.071 12 L CA 1.834 56.659 54.840 -0.025 0.000 0.749 12 L CB -0.718 41.310 42.059 -0.051 0.000 0.890 12 L HN 0.350 nan 8.230 nan 0.000 0.431 13 D N -0.442 119.958 120.400 -0.000 0.000 2.149 13 D HA -0.137 4.498 4.640 -0.009 0.000 0.201 13 D C 1.801 178.110 176.300 0.016 0.000 0.972 13 D CA 1.187 55.194 54.000 0.012 0.000 0.835 13 D CB 0.092 40.897 40.800 0.009 0.000 0.966 13 D HN 0.447 nan 8.370 nan 0.000 0.476 14 E N -0.192 120.016 120.200 0.014 0.000 2.514 14 E HA 0.213 4.558 4.350 -0.009 0.000 0.215 14 E C 1.003 177.622 176.600 0.032 0.000 0.946 14 E CA -0.227 56.187 56.400 0.024 0.000 1.038 14 E CB 0.981 30.698 29.700 0.028 0.000 1.069 14 E HN 0.016 nan 8.360 nan 0.000 0.503 15 G N 1.365 110.183 108.800 0.030 0.000 2.414 15 G HA2 0.071 4.026 3.960 -0.009 0.000 0.236 15 G HA3 0.071 4.026 3.960 -0.009 0.000 0.236 15 G C -0.167 174.757 174.900 0.040 0.000 1.293 15 G CA 0.110 45.236 45.100 0.043 0.000 0.869 15 G HN -0.050 nan 8.290 nan 0.000 0.556 16 T N 0.809 115.390 114.554 0.045 0.000 2.928 16 T HA 0.350 4.695 4.350 -0.009 0.000 0.284 16 T C 0.303 175.020 174.700 0.029 0.000 1.008 16 T CA -0.465 61.655 62.100 0.033 0.000 1.057 16 T CB 0.812 69.698 68.868 0.030 0.000 1.018 16 T HN 0.509 nan 8.240 nan 0.000 0.493 17 Q N 2.871 122.682 119.800 0.018 0.000 2.281 17 Q HA 0.296 4.630 4.340 -0.009 0.000 0.267 17 Q C -0.487 175.516 176.000 0.005 0.000 1.053 17 Q CA 0.353 56.162 55.803 0.011 0.000 0.905 17 Q CB 0.613 29.355 28.738 0.007 0.000 1.195 17 Q HN 0.371 nan 8.270 nan 0.000 0.398 18 K N 2.721 123.121 120.400 -0.001 0.000 2.443 18 K HA 0.303 4.618 4.320 -0.009 0.000 0.252 18 K C -1.097 175.488 176.600 -0.026 0.000 0.933 18 K CA -0.743 55.537 56.287 -0.012 0.000 0.792 18 K CB 1.248 33.743 32.500 -0.008 0.000 1.185 18 K HN 0.481 nan 8.250 nan 0.000 0.425 19 N N 1.840 120.526 118.700 -0.024 0.000 2.503 19 N HA 0.042 4.777 4.740 -0.009 0.000 0.267 19 N C -0.900 174.585 175.510 -0.041 0.000 1.214 19 N CA 0.219 53.252 53.050 -0.029 0.000 0.959 19 N CB 0.699 39.175 38.487 -0.017 0.000 1.142 19 N HN 0.566 nan 8.380 nan 0.000 0.455 20 D N -0.513 119.860 120.400 -0.045 0.000 2.621 20 D HA 0.228 4.863 4.640 -0.009 0.000 0.255 20 D C 0.494 176.790 176.300 -0.007 0.000 1.122 20 D CA -0.565 53.408 54.000 -0.044 0.000 1.096 20 D CB 0.691 41.435 40.800 -0.092 0.000 1.282 20 D HN 0.604 nan 8.370 nan 0.000 0.619 21 R N -1.186 119.325 120.500 0.018 0.000 2.189 21 R HA -0.062 4.273 4.340 -0.009 0.000 0.218 21 R C 1.743 178.070 176.300 0.044 0.000 1.074 21 R CA 1.687 57.813 56.100 0.042 0.000 0.991 21 R CB -1.169 29.175 30.300 0.073 0.000 0.883 21 R HN 0.558 nan 8.270 nan 0.000 0.457 22 T N -3.019 111.560 114.554 0.042 0.000 2.915 22 T HA 0.103 4.447 4.350 -0.009 0.000 0.269 22 T C 1.733 176.440 174.700 0.012 0.000 1.071 22 T CA 1.021 63.140 62.100 0.033 0.000 1.132 22 T CB -0.087 68.800 68.868 0.032 0.000 0.878 22 T HN 0.553 nan 8.240 nan 0.000 0.479 23 G N 0.488 109.290 108.800 0.004 0.000 2.234 23 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.235 23 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.235 23 G C 0.306 175.197 174.900 -0.014 0.000 0.997 23 G CA 0.104 45.202 45.100 -0.004 0.000 0.623 23 G HN 0.794 nan 8.290 nan 0.000 0.514 24 T N 1.850 116.392 114.554 -0.020 0.000 2.930 24 T HA 0.510 4.854 4.350 -0.009 0.000 0.306 24 T C 1.169 175.845 174.700 -0.040 0.000 1.045 24 T CA 0.382 62.461 62.100 -0.035 0.000 1.134 24 T CB 1.504 70.340 68.868 -0.053 0.000 0.961 24 T HN 1.095 nan 8.240 nan 0.000 0.545 25 G N 1.750 110.527 108.800 -0.038 0.000 2.636 25 G HA2 0.486 4.441 3.960 -0.009 0.000 0.246 25 G HA3 0.486 4.441 3.960 -0.009 0.000 0.246 25 G C 0.172 175.046 174.900 -0.043 0.000 1.216 25 G CA -0.505 44.575 45.100 -0.034 0.000 0.854 25 G HN 0.890 nan 8.290 nan 0.000 0.572 26 T N -1.967 112.566 114.554 -0.035 0.000 2.916 26 T HA 0.607 4.952 4.350 -0.009 0.000 0.292 26 T C -0.887 173.824 174.700 0.019 0.000 1.064 26 T CA -0.939 61.155 62.100 -0.010 0.000 1.011 26 T CB 1.799 70.641 68.868 -0.044 0.000 1.152 26 T HN 0.229 nan 8.240 nan 0.000 0.510 27 L N 2.274 123.528 121.223 0.051 0.000 2.282 27 L HA 0.722 5.057 4.340 -0.009 0.000 0.288 27 L C 0.164 177.098 176.870 0.106 0.000 1.033 27 L CA 0.072 54.946 54.840 0.058 0.000 0.807 27 L CB 1.283 43.366 42.059 0.041 0.000 1.209 27 L HN 0.992 nan 8.230 nan 0.000 0.423 28 S N 5.245 121.007 115.700 0.103 0.000 2.538 28 S HA 0.835 5.300 4.470 -0.009 0.000 0.288 28 S C -0.649 174.032 174.600 0.134 0.000 1.108 28 S CA -0.699 57.593 58.200 0.152 0.000 0.971 28 S CB 0.934 64.217 63.200 0.139 0.000 1.041 28 S HN 0.479 nan 8.310 nan 0.000 0.483 29 I N 0.982 121.646 120.570 0.157 0.000 2.846 29 I HA 0.786 4.950 4.170 -0.009 0.000 0.307 29 I C -1.584 174.686 176.117 0.255 0.000 1.053 29 I CA -1.143 60.255 61.300 0.164 0.000 1.050 29 I CB 1.883 39.946 38.000 0.106 0.000 1.239 29 I HN 0.610 nan 8.210 nan 0.000 0.439 30 F N 3.119 123.110 119.950 0.067 0.000 2.460 30 F HA 0.752 5.274 4.527 -0.009 0.000 0.341 30 F C 0.256 176.088 175.800 0.053 0.000 1.130 30 F CA -0.157 57.878 58.000 0.059 0.000 0.962 30 F CB 1.220 40.248 39.000 0.046 0.000 1.171 30 F HN 0.957 nan 8.300 nan 0.000 0.436 31 G N 4.167 112.698 108.800 -0.448 0.000 3.391 31 G HA2 0.092 4.047 3.960 -0.009 0.000 0.683 31 G HA3 0.092 4.047 3.960 -0.009 0.000 0.683 31 G C -1.712 173.132 174.900 -0.093 0.000 1.071 31 G CA -0.303 44.549 45.100 -0.414 0.000 0.904 31 G HN 1.302 nan 8.290 nan 0.000 0.452 32 H N 0.761 119.711 119.070 -0.201 0.000 3.046 32 H HA 0.788 5.339 4.556 -0.009 0.000 0.361 32 H C -0.726 174.551 175.328 -0.085 0.000 1.235 32 H CA -0.395 55.617 56.048 -0.059 0.000 1.146 32 H CB 2.092 31.911 29.762 0.095 0.000 1.859 32 H HN 0.738 nan 8.280 nan 0.000 0.548 33 Q N 3.889 123.333 119.800 -0.593 0.000 2.315 33 Q HA 0.552 4.886 4.340 -0.009 0.000 0.273 33 Q C -1.682 174.130 176.000 -0.314 0.000 1.053 33 Q CA -0.848 54.764 55.803 -0.318 0.000 0.817 33 Q CB 1.865 30.427 28.738 -0.293 0.000 1.326 33 Q HN 0.707 nan 8.270 nan 0.000 0.423 34 M N 1.992 121.552 119.600 -0.066 0.000 2.658 34 M HA 0.628 5.102 4.480 -0.009 0.000 0.295 34 M C -0.964 175.148 176.300 -0.312 0.000 1.248 34 M CA -0.886 54.307 55.300 -0.179 0.000 0.843 34 M CB 2.880 35.425 32.600 -0.092 0.000 1.749 34 M HN 0.506 nan 8.290 nan 0.000 0.464 35 R N 0.962 121.151 120.500 -0.518 0.000 2.686 35 R HA 0.720 5.055 4.340 -0.009 0.000 0.283 35 R C -2.229 173.680 176.300 -0.651 0.000 0.978 35 R CA -0.396 55.450 56.100 -0.423 0.000 0.897 35 R CB 1.634 31.793 30.300 -0.235 0.000 1.192 35 R HN 0.629 nan 8.270 nan 0.000 0.457 36 F N 2.520 122.489 119.950 0.031 0.000 2.499 36 F HA 0.309 4.830 4.527 -0.011 0.000 0.333 36 F C 0.271 176.115 175.800 0.073 0.000 1.138 36 F CA -0.974 57.066 58.000 0.067 0.000 0.945 36 F CB 1.623 40.694 39.000 0.119 0.000 1.181 36 F HN 0.365 nan 8.300 nan 0.000 0.435 37 N N 4.061 122.867 118.700 0.176 0.000 2.405 37 N HA 0.130 4.864 4.740 -0.009 0.000 0.260 37 N C 0.726 176.338 175.510 0.170 0.000 1.152 37 N CA 0.203 53.338 53.050 0.141 0.000 0.948 37 N CB 0.790 39.331 38.487 0.089 0.000 1.111 37 N HN 0.755 nan 8.380 nan 0.000 0.485 38 L N 2.727 124.049 121.223 0.165 0.000 2.465 38 L HA -0.075 4.259 4.340 -0.009 0.000 0.224 38 L C 1.944 178.913 176.870 0.166 0.000 1.145 38 L CA 0.634 55.576 54.840 0.171 0.000 0.834 38 L CB -0.072 42.057 42.059 0.118 0.000 0.944 38 L HN 0.570 nan 8.230 nan 0.000 0.451 39 Q N -0.247 119.628 119.800 0.124 0.000 2.311 39 Q HA -0.141 4.193 4.340 -0.009 0.000 0.203 39 Q C 1.214 177.281 176.000 0.111 0.000 0.954 39 Q CA 0.830 56.701 55.803 0.113 0.000 0.885 39 Q CB 0.253 29.042 28.738 0.084 0.000 0.963 39 Q HN 0.394 nan 8.270 nan 0.000 0.471 40 D N -0.433 120.035 120.400 0.113 0.000 2.371 40 D HA 0.103 4.737 4.640 -0.009 0.000 0.221 40 D C 0.489 176.857 176.300 0.114 0.000 0.986 40 D CA 1.044 55.106 54.000 0.105 0.000 0.899 40 D CB 0.430 41.290 40.800 0.101 0.000 0.902 40 D HN 0.306 nan 8.370 nan 0.000 0.530 41 G N 0.012 108.895 108.800 0.139 0.000 2.334 41 G HA2 -0.056 3.898 3.960 -0.009 0.000 0.566 41 G HA3 -0.056 3.898 3.960 -0.009 0.000 0.566 41 G C -1.290 173.707 174.900 0.162 0.000 1.413 41 G CA -1.176 44.012 45.100 0.146 0.000 0.993 41 G HN 0.007 nan 8.290 nan 0.000 0.642 42 F N 2.970 122.912 119.950 -0.012 0.000 2.541 42 F HA 0.474 4.994 4.527 -0.011 0.000 0.378 42 F C -1.135 174.595 175.800 -0.117 0.000 1.068 42 F CA -1.634 56.315 58.000 -0.086 0.000 1.199 42 F CB 1.138 40.021 39.000 -0.195 0.000 1.091 42 F HN 0.182 nan 8.300 nan 0.000 0.555 43 P HA 0.079 nan 4.420 nan 0.000 0.230 43 P C -0.791 176.118 177.300 -0.652 0.000 1.791 43 P CA -0.047 62.696 63.100 -0.596 0.000 1.020 43 P CB 0.129 31.359 31.700 -0.782 0.000 1.977 44 L N 3.118 124.104 121.223 -0.394 0.000 2.265 44 L HA 0.216 4.551 4.340 -0.009 0.000 0.289 44 L C 0.042 176.813 176.870 -0.166 0.000 1.033 44 L CA -0.678 53.973 54.840 -0.316 0.000 0.814 44 L CB 1.409 43.255 42.059 -0.355 0.000 1.203 44 L HN -0.111 nan 8.230 nan 0.000 0.423 45 V N 4.851 124.635 119.914 -0.217 0.000 2.583 45 V HA -0.085 4.029 4.120 -0.009 0.000 0.302 45 V C 1.572 177.728 176.094 0.103 0.000 1.033 45 V CA 1.373 63.580 62.300 -0.154 0.000 1.194 45 V CB 0.388 31.985 31.823 -0.375 0.000 0.879 45 V HN 1.033 nan 8.190 nan 0.000 0.482 46 T N -0.054 114.583 114.554 0.140 0.000 3.037 46 T HA -0.071 4.273 4.350 -0.009 0.000 0.252 46 T C 1.482 176.286 174.700 0.173 0.000 1.073 46 T CA 0.615 62.833 62.100 0.197 0.000 1.091 46 T CB -0.134 68.841 68.868 0.178 0.000 0.935 46 T HN 0.767 nan 8.240 nan 0.000 0.488 47 T N 0.211 114.823 114.554 0.098 0.000 3.215 47 T HA 0.217 4.561 4.350 -0.009 0.000 0.254 47 T C 0.319 175.017 174.700 -0.004 0.000 1.149 47 T CA -0.272 61.821 62.100 -0.010 0.000 1.042 47 T CB -0.649 68.170 68.868 -0.083 0.000 0.966 47 T HN 0.810 nan 8.240 nan 0.000 0.534 48 K N -0.085 120.338 120.400 0.039 0.000 2.557 48 K HA 0.398 4.713 4.320 -0.009 0.000 0.261 48 K C -1.128 175.507 176.600 0.059 0.000 0.932 48 K CA -1.120 55.190 56.287 0.040 0.000 0.829 48 K CB 1.575 34.068 32.500 -0.012 0.000 1.358 48 K HN 0.002 nan 8.250 nan 0.000 0.430 49 R N 2.360 122.897 120.500 0.062 0.000 2.449 49 R HA 0.192 4.527 4.340 -0.009 0.000 0.296 49 R C -1.177 175.209 176.300 0.142 0.000 1.047 49 R CA -0.142 56.016 56.100 0.097 0.000 1.018 49 R CB 0.298 30.631 30.300 0.055 0.000 0.962 49 R HN 0.682 nan 8.270 nan 0.000 0.428 50 C N 4.046 123.488 119.300 0.237 0.000 2.351 50 C HA 0.224 4.678 4.460 -0.009 0.000 0.326 50 C C -0.208 174.892 174.990 0.185 0.000 1.272 50 C CA -0.733 58.375 59.018 0.150 0.000 1.650 50 C CB 0.608 28.365 27.740 0.028 0.000 2.257 50 C HN 0.813 nan 8.230 nan 0.000 0.505 51 H N 2.653 121.757 119.070 0.056 0.000 3.205 51 H HA 0.171 4.721 4.556 -0.010 0.000 0.262 51 H C 0.806 176.118 175.328 -0.027 0.000 1.333 51 H CA -0.222 55.857 56.048 0.051 0.000 1.499 51 H CB 0.167 29.980 29.762 0.086 0.000 1.609 51 H HN 0.618 nan 8.280 nan 0.000 0.498 52 L N 3.967 125.096 121.223 -0.156 0.000 2.131 52 L HA -0.082 4.253 4.340 -0.009 0.000 0.210 52 L C 2.512 179.233 176.870 -0.249 0.000 1.092 52 L CA 1.383 56.067 54.840 -0.261 0.000 0.759 52 L CB -0.445 41.450 42.059 -0.275 0.000 0.903 52 L HN 0.583 nan 8.230 nan 0.000 0.435 53 R N -1.048 119.295 120.500 -0.262 0.000 2.112 53 R HA -0.225 4.110 4.340 -0.009 0.000 0.242 53 R C 2.291 178.578 176.300 -0.021 0.000 1.137 53 R CA 2.131 58.185 56.100 -0.076 0.000 0.944 53 R CB -0.383 29.738 30.300 -0.299 0.000 0.857 53 R HN 0.412 nan 8.270 nan 0.000 0.435 54 S N 0.443 116.080 115.700 -0.106 0.000 2.359 54 S HA -0.141 4.323 4.470 -0.009 0.000 0.224 54 S C 1.916 176.591 174.600 0.125 0.000 1.035 54 S CA 1.488 59.773 58.200 0.142 0.000 1.018 54 S CB -0.237 63.182 63.200 0.365 0.000 0.876 54 S HN 0.288 nan 8.310 nan 0.000 0.448 55 I N 1.484 121.916 120.570 -0.231 0.000 2.118 55 I HA -0.252 3.913 4.170 -0.009 0.000 0.241 55 I C 2.106 178.082 176.117 -0.234 0.000 1.070 55 I CA 1.408 62.399 61.300 -0.516 0.000 1.327 55 I CB -0.550 36.961 38.000 -0.815 0.000 1.034 55 I HN 0.265 nan 8.210 nan 0.000 0.405 56 I N -0.193 120.246 120.570 -0.218 0.000 2.099 56 I HA -0.343 3.821 4.170 -0.009 0.000 0.239 56 I C 2.717 178.822 176.117 -0.021 0.000 1.066 56 I CA 1.521 62.696 61.300 -0.209 0.000 1.324 56 I CB -0.922 36.943 38.000 -0.225 0.000 1.037 56 I HN 0.322 nan 8.210 nan 0.000 0.401 57 H N 0.505 119.672 119.070 0.162 0.000 2.352 57 H HA -0.215 4.336 4.556 -0.009 0.000 0.299 57 H C 2.161 177.624 175.328 0.224 0.000 1.097 57 H CA 1.843 58.032 56.048 0.235 0.000 1.311 57 H CB -0.330 29.482 29.762 0.083 0.000 1.377 57 H HN 0.449 nan 8.280 nan 0.000 0.504 58 E N 0.356 120.679 120.200 0.205 0.000 2.058 58 E HA -0.167 4.177 4.350 -0.009 0.000 0.194 58 E C 2.278 178.748 176.600 -0.216 0.000 0.997 58 E CA 0.909 57.333 56.400 0.040 0.000 0.801 58 E CB -0.057 29.682 29.700 0.065 0.000 0.746 58 E HN 0.156 nan 8.360 nan 0.000 0.450 59 L N 0.630 121.770 121.223 -0.138 0.000 2.046 59 L HA -0.171 4.164 4.340 -0.009 0.000 0.208 59 L C 2.149 179.082 176.870 0.104 0.000 1.077 59 L CA 1.331 56.140 54.840 -0.051 0.000 0.747 59 L CB -0.475 41.547 42.059 -0.062 0.000 0.896 59 L HN 0.202 nan 8.230 nan 0.000 0.432 60 L N -1.547 119.758 121.223 0.136 0.000 2.083 60 L HA -0.208 4.126 4.340 -0.009 0.000 0.209 60 L C 2.220 179.168 176.870 0.129 0.000 1.083 60 L CA 1.718 56.666 54.840 0.181 0.000 0.752 60 L CB -1.675 40.527 42.059 0.239 0.000 0.899 60 L HN 0.598 nan 8.230 nan 0.000 0.433 61 W N -0.303 120.943 121.300 -0.091 0.000 2.379 61 W HA -0.235 4.419 4.660 -0.009 0.000 0.307 61 W C 2.375 178.887 176.519 -0.011 0.000 1.200 61 W CA 1.143 58.404 57.345 -0.141 0.000 1.297 61 W CB -0.422 29.035 29.460 -0.004 0.000 1.140 61 W HN 0.057 nan 8.180 nan 0.000 0.507 62 F N 0.731 120.620 119.950 -0.102 0.000 2.065 62 F HA -0.245 4.277 4.527 -0.009 0.000 0.298 62 F C 2.327 178.031 175.800 -0.159 0.000 1.112 62 F CA 1.554 59.296 58.000 -0.430 0.000 1.212 62 F CB -1.617 37.023 39.000 -0.600 0.000 0.975 62 F HN -0.122 nan 8.300 nan 0.000 0.476 63 L N -0.750 120.665 121.223 0.319 0.000 2.265 63 L HA -0.210 4.124 4.340 -0.009 0.000 0.215 63 L C 2.177 179.211 176.870 0.273 0.000 1.117 63 L CA 0.987 56.086 54.840 0.433 0.000 0.782 63 L CB -0.622 41.720 42.059 0.472 0.000 0.914 63 L HN 0.236 nan 8.230 nan 0.000 0.441 64 Q N -0.426 119.421 119.800 0.078 0.000 2.378 64 Q HA 0.017 4.351 4.340 -0.009 0.000 0.205 64 Q C 1.565 177.500 176.000 -0.109 0.000 0.954 64 Q CA 0.695 56.475 55.803 -0.039 0.000 0.901 64 Q CB 0.229 28.904 28.738 -0.105 0.000 0.981 64 Q HN 0.571 nan 8.270 nan 0.000 0.483 65 G N 1.240 109.960 108.800 -0.134 0.000 2.143 65 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.249 65 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.249 65 G C -0.319 174.434 174.900 -0.244 0.000 0.981 65 G CA 0.182 45.187 45.100 -0.159 0.000 0.665 65 G HN 0.309 nan 8.290 nan 0.000 0.528 66 D N 0.704 120.899 120.400 -0.341 0.000 2.351 66 D HA 0.490 5.125 4.640 -0.009 0.000 0.251 66 D C 1.654 177.628 176.300 -0.544 0.000 1.137 66 D CA 0.899 54.709 54.000 -0.317 0.000 0.879 66 D CB 0.982 41.627 40.800 -0.257 0.000 1.181 66 D HN 0.346 nan 8.370 nan 0.000 0.448 67 T N -0.005 114.407 114.554 -0.237 0.000 3.145 67 T HA 0.121 4.466 4.350 -0.009 0.000 0.281 67 T C 0.436 175.225 174.700 0.147 0.000 1.003 67 T CA -0.713 61.275 62.100 -0.187 0.000 0.901 67 T CB 0.006 68.747 68.868 -0.211 0.000 1.112 67 T HN 0.236 nan 8.240 nan 0.000 0.535 68 N N 1.963 120.810 118.700 0.245 0.000 2.430 68 N HA 0.258 4.993 4.740 -0.009 0.000 0.292 68 N C 1.194 176.908 175.510 0.341 0.000 1.051 68 N CA -0.573 52.620 53.050 0.237 0.000 0.917 68 N CB 1.692 40.260 38.487 0.135 0.000 1.164 68 N HN 0.446 nan 8.380 nan 0.000 0.484 69 I N 1.068 121.703 120.570 0.108 0.000 3.334 69 I HA 0.023 4.188 4.170 -0.009 0.000 0.282 69 I C 1.697 177.653 176.117 -0.269 0.000 1.313 69 I CA 0.344 61.529 61.300 -0.192 0.000 1.396 69 I CB -0.245 37.536 38.000 -0.365 0.000 1.054 69 I HN 0.400 nan 8.210 nan 0.000 0.495 70 A N 2.147 124.934 122.820 -0.055 0.000 1.896 70 A HA -0.338 3.976 4.320 -0.009 0.000 0.220 70 A C 2.315 179.912 177.584 0.021 0.000 1.206 70 A CA 2.385 54.427 52.037 0.008 0.000 0.647 70 A CB -1.412 17.640 19.000 0.087 0.000 0.828 70 A HN 0.720 nan 8.150 nan 0.000 0.455 71 Y N 0.499 120.799 120.300 -0.001 0.000 2.165 71 Y HA -0.200 4.345 4.550 -0.009 0.000 0.286 71 Y C 1.954 177.774 175.900 -0.133 0.000 1.155 71 Y CA 2.009 60.111 58.100 0.003 0.000 1.164 71 Y CB -0.284 38.273 38.460 0.162 0.000 0.978 71 Y HN 0.245 nan 8.280 nan 0.000 0.513 72 L N -0.992 120.012 121.223 -0.365 0.000 2.056 72 L HA -0.239 4.096 4.340 -0.009 0.000 0.207 72 L C 2.419 179.102 176.870 -0.312 0.000 1.078 72 L CA 1.677 56.231 54.840 -0.477 0.000 0.749 72 L CB -0.860 40.881 42.059 -0.530 0.000 0.901 72 L HN 0.353 nan 8.230 nan 0.000 0.433 73 H N -0.188 118.727 119.070 -0.258 0.000 2.352 73 H HA -0.197 4.354 4.556 -0.009 0.000 0.299 73 H C 2.101 177.296 175.328 -0.223 0.000 1.097 73 H CA 1.085 57.017 56.048 -0.193 0.000 1.311 73 H CB 0.171 29.869 29.762 -0.107 0.000 1.377 73 H HN 0.362 nan 8.280 nan 0.000 0.504 74 E N 0.189 120.314 120.200 -0.125 0.000 2.273 74 E HA -0.149 4.196 4.350 -0.009 0.000 0.198 74 E C 1.022 177.459 176.600 -0.272 0.000 1.002 74 E CA 0.801 57.095 56.400 -0.176 0.000 0.828 74 E CB 0.155 29.741 29.700 -0.189 0.000 0.747 74 E HN 0.458 nan 8.360 nan 0.000 0.491 75 N N 0.151 118.604 118.700 -0.411 0.000 2.177 75 N HA -0.010 4.725 4.740 -0.009 0.000 0.218 75 N C -0.344 174.936 175.510 -0.383 0.000 1.182 75 N CA -0.002 52.725 53.050 -0.538 0.000 0.882 75 N CB 0.722 38.573 38.487 -1.061 0.000 1.052 75 N HN 0.014 nan 8.380 nan 0.000 0.519 76 N N 0.852 119.411 118.700 -0.236 0.000 2.725 76 N HA -0.161 4.573 4.740 -0.009 0.000 0.251 76 N C -1.376 174.072 175.510 -0.102 0.000 1.031 76 N CA 0.293 53.260 53.050 -0.139 0.000 0.720 76 N CB -1.229 37.188 38.487 -0.118 0.000 0.930 76 N HN -0.064 nan 8.380 nan 0.000 0.543 77 V N 0.953 120.798 119.914 -0.115 0.000 2.347 77 V HA 0.374 4.488 4.120 -0.009 0.000 0.280 77 V C 1.376 177.481 176.094 0.018 0.000 1.021 77 V CA 0.234 62.500 62.300 -0.056 0.000 0.847 77 V CB 1.446 33.193 31.823 -0.126 0.000 0.990 77 V HN 0.508 nan 8.190 nan 0.000 0.444 78 T N 0.757 115.336 114.554 0.042 0.000 3.085 78 T HA 0.146 4.490 4.350 -0.009 0.000 0.264 78 T C 1.400 176.117 174.700 0.029 0.000 1.019 78 T CA 0.246 62.390 62.100 0.074 0.000 0.910 78 T CB -0.247 68.645 68.868 0.041 0.000 1.059 78 T HN 0.603 nan 8.240 nan 0.000 0.542 79 I N -3.249 117.308 120.570 -0.022 0.000 2.700 79 I HA 0.146 4.310 4.170 -0.009 0.000 0.261 79 I C 1.422 177.384 176.117 -0.259 0.000 1.219 79 I CA 0.794 61.998 61.300 -0.159 0.000 1.463 79 I CB -0.467 37.389 38.000 -0.240 0.000 1.092 79 I HN 0.196 nan 8.210 nan 0.000 0.452 80 W N 1.350 122.654 121.300 0.007 0.000 3.127 80 W HA 0.178 4.833 4.660 -0.008 0.000 0.344 80 W C 1.536 178.130 176.519 0.126 0.000 1.151 80 W CA -0.391 57.015 57.345 0.101 0.000 1.765 80 W CB 0.178 29.633 29.460 -0.009 0.000 1.085 80 W HN 0.050 nan 8.180 nan 0.000 0.596 81 D N 1.000 121.530 120.400 0.216 0.000 2.123 81 D HA -0.250 4.384 4.640 -0.009 0.000 0.196 81 D C 1.899 178.266 176.300 0.112 0.000 0.992 81 D CA 1.894 55.995 54.000 0.169 0.000 0.833 81 D CB -0.367 40.519 40.800 0.143 0.000 0.954 81 D HN 0.437 nan 8.370 nan 0.000 0.455 82 E N -0.974 119.232 120.200 0.011 0.000 2.333 82 E HA -0.162 4.182 4.350 -0.009 0.000 0.198 82 E C 1.383 177.810 176.600 -0.289 0.000 1.007 82 E CA 0.693 56.973 56.400 -0.199 0.000 0.845 82 E CB -0.500 28.975 29.700 -0.376 0.000 0.766 82 E HN 0.473 nan 8.360 nan 0.000 0.507 83 W N 1.339 122.750 121.300 0.186 0.000 3.013 83 W HA 0.429 5.083 4.660 -0.010 0.000 0.280 83 W C 0.818 177.455 176.519 0.196 0.000 1.249 83 W CA -0.140 57.342 57.345 0.229 0.000 1.577 83 W CB 0.463 30.161 29.460 0.397 0.000 1.057 83 W HN -0.003 nan 8.180 nan 0.000 0.613 84 A N 1.902 124.942 122.820 0.366 0.000 2.386 84 A HA 0.249 4.563 4.320 -0.009 0.000 0.248 84 A C 0.197 177.881 177.584 0.166 0.000 1.082 84 A CA -0.067 52.118 52.037 0.246 0.000 0.789 84 A CB -0.046 19.068 19.000 0.189 0.000 1.025 84 A HN 0.221 nan 8.150 nan 0.000 0.490 85 D N 0.634 121.114 120.400 0.133 0.000 2.478 85 D HA 0.256 4.891 4.640 -0.009 0.000 0.269 85 D C 0.569 176.917 176.300 0.080 0.000 1.232 85 D CA -0.235 53.822 54.000 0.095 0.000 1.059 85 D CB 0.069 40.918 40.800 0.081 0.000 1.104 85 D HN 0.433 nan 8.370 nan 0.000 0.566 86 E N -0.439 119.798 120.200 0.062 0.000 2.118 86 E HA -0.166 4.179 4.350 -0.009 0.000 0.195 86 E C 1.336 177.971 176.600 0.059 0.000 0.992 86 E CA 1.255 57.688 56.400 0.055 0.000 0.804 86 E CB -0.455 29.270 29.700 0.041 0.000 0.741 86 E HN 0.389 nan 8.360 nan 0.000 0.458 87 N N -0.072 118.662 118.700 0.056 0.000 2.512 87 N HA -0.009 4.725 4.740 -0.009 0.000 0.183 87 N C 1.047 176.596 175.510 0.065 0.000 1.073 87 N CA 1.131 54.214 53.050 0.055 0.000 0.911 87 N CB 0.360 38.875 38.487 0.046 0.000 0.964 87 N HN 0.357 nan 8.380 nan 0.000 0.447 88 G N 0.606 109.450 108.800 0.074 0.000 2.132 88 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.234 88 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.234 88 G C -0.732 174.218 174.900 0.082 0.000 0.989 88 G CA -0.163 44.977 45.100 0.068 0.000 0.676 88 G HN 0.247 nan 8.290 nan 0.000 0.522 89 D N -0.253 120.198 120.400 0.085 0.000 2.210 89 D HA 0.508 5.142 4.640 -0.009 0.000 0.249 89 D C 1.480 177.838 176.300 0.098 0.000 1.078 89 D CA -0.333 53.715 54.000 0.081 0.000 0.875 89 D CB 1.477 42.308 40.800 0.052 0.000 1.175 89 D HN 0.135 nan 8.370 nan 0.000 0.440 90 L N 1.205 122.477 121.223 0.082 0.000 2.616 90 L HA 0.241 4.576 4.340 -0.009 0.000 0.229 90 L C 1.268 178.134 176.870 -0.006 0.000 1.110 90 L CA 0.122 55.004 54.840 0.071 0.000 0.884 90 L CB -0.024 42.054 42.059 0.033 0.000 1.115 90 L HN 0.643 nan 8.230 nan 0.000 0.481 91 G N 1.253 110.036 108.800 -0.029 0.000 2.760 91 G HA2 -0.184 3.770 3.960 -0.009 0.000 0.246 91 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.246 91 G C -2.551 172.268 174.900 -0.135 0.000 1.359 91 G CA -0.552 44.504 45.100 -0.074 0.000 0.861 91 G HN -0.005 nan 8.290 nan 0.000 0.541 92 P HA 0.336 nan 4.420 nan 0.000 0.225 92 P C 0.958 178.092 177.300 -0.277 0.000 1.768 92 P CA 0.496 63.475 63.100 -0.201 0.000 0.943 92 P CB -0.343 31.244 31.700 -0.190 0.000 1.936 93 V N -1.629 118.094 119.914 -0.319 0.000 3.641 93 V HA 0.085 4.200 4.120 -0.009 0.000 0.286 93 V C 1.515 177.328 176.094 -0.469 0.000 1.027 93 V CA -0.288 61.737 62.300 -0.457 0.000 1.032 93 V CB -0.869 30.663 31.823 -0.486 0.000 1.238 93 V HN 0.090 nan 8.190 nan 0.000 0.439 94 Y N 1.652 121.646 120.300 -0.509 0.000 1.891 94 Y HA -0.340 4.205 4.550 -0.008 0.000 0.206 94 Y C 2.748 178.117 175.900 -0.885 0.000 1.161 94 Y CA 3.080 60.700 58.100 -0.800 0.000 0.966 94 Y CB -1.858 35.755 38.460 -1.411 0.000 0.784 94 Y HN 0.794 nan 8.280 nan 0.000 0.549 95 G N -0.652 107.721 108.800 -0.710 0.000 2.505 95 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.220 95 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.220 95 G C 1.755 176.520 174.900 -0.224 0.000 1.145 95 G CA 1.422 46.224 45.100 -0.495 0.000 0.761 95 G HN 0.248 nan 8.290 nan 0.000 0.571 96 K N -0.033 120.226 120.400 -0.235 0.000 2.063 96 K HA -0.096 4.219 4.320 -0.009 0.000 0.208 96 K C 2.667 179.276 176.600 0.015 0.000 1.048 96 K CA 1.319 57.537 56.287 -0.114 0.000 0.928 96 K CB -0.220 32.190 32.500 -0.151 0.000 0.713 96 K HN 0.269 nan 8.250 nan 0.000 0.442 97 Q N -0.852 118.964 119.800 0.026 0.000 2.123 97 Q HA -0.139 4.196 4.340 -0.009 0.000 0.199 97 Q C 2.063 178.337 176.000 0.457 0.000 0.966 97 Q CA 1.014 56.950 55.803 0.222 0.000 0.845 97 Q CB -0.445 28.410 28.738 0.195 0.000 0.907 97 Q HN 0.361 nan 8.270 nan 0.000 0.439 98 W N 1.343 122.729 121.300 0.144 0.000 2.338 98 W HA -0.105 4.549 4.660 -0.010 0.000 0.304 98 W C 2.003 178.610 176.519 0.146 0.000 1.212 98 W CA 0.823 58.267 57.345 0.165 0.000 1.264 98 W CB -0.316 29.256 29.460 0.186 0.000 1.142 98 W HN 0.139 nan 8.180 nan 0.000 0.512 99 R N -1.297 119.405 120.500 0.337 0.000 2.307 99 R HA 0.356 4.691 4.340 -0.009 0.000 0.200 99 R C 0.502 176.896 176.300 0.156 0.000 0.893 99 R CA 0.882 57.104 56.100 0.203 0.000 1.042 99 R CB 0.016 30.374 30.300 0.096 0.000 1.059 99 R HN 0.021 nan 8.270 nan 0.000 0.530 100 A N 0.108 123.048 122.820 0.199 0.000 3.214 100 A HA 0.090 4.405 4.320 -0.009 0.000 0.203 100 A C -1.071 176.691 177.584 0.297 0.000 0.960 100 A CA -0.664 51.510 52.037 0.229 0.000 1.113 100 A CB -0.251 18.826 19.000 0.128 0.000 1.280 100 A HN 0.303 nan 8.150 nan 0.000 0.573 101 W N 3.342 124.690 121.300 0.081 0.000 2.489 101 W HA 0.294 4.948 4.660 -0.009 0.000 0.327 101 W C -2.966 173.519 176.519 -0.058 0.000 1.436 101 W CA -1.386 55.973 57.345 0.023 0.000 1.315 101 W CB 0.607 30.080 29.460 0.022 0.000 1.373 101 W HN 0.291 nan 8.180 nan 0.000 0.557 102 P HA 0.104 nan 4.420 nan 0.000 0.286 102 P C -0.110 177.142 177.300 -0.080 0.000 1.269 102 P CA 0.141 63.080 63.100 -0.268 0.000 0.787 102 P CB 1.174 32.689 31.700 -0.309 0.000 0.920 103 T N 0.536 115.063 114.554 -0.045 0.000 2.927 103 T HA 0.427 4.772 4.350 -0.009 0.000 0.281 103 T C -1.697 172.996 174.700 -0.011 0.000 0.998 103 T CA -1.994 60.145 62.100 0.063 0.000 1.019 103 T CB 0.296 69.200 68.868 0.060 0.000 1.061 103 T HN 0.102 nan 8.240 nan 0.000 0.518 104 P HA -0.009 nan 4.420 nan 0.000 0.222 104 P C 0.904 178.199 177.300 -0.008 0.000 1.147 104 P CA 0.752 63.850 63.100 -0.002 0.000 0.790 104 P CB -0.013 31.695 31.700 0.014 0.000 0.780 105 D N -1.694 118.703 120.400 -0.004 0.000 2.325 105 D HA 0.092 4.726 4.640 -0.009 0.000 0.225 105 D C 1.223 177.520 176.300 -0.006 0.000 1.096 105 D CA 0.460 54.459 54.000 -0.002 0.000 0.844 105 D CB -0.490 40.313 40.800 0.006 0.000 0.925 105 D HN 0.218 nan 8.370 nan 0.000 0.513 106 G N 0.819 109.602 108.800 -0.028 0.000 2.175 106 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.244 106 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.244 106 G C 0.350 175.242 174.900 -0.013 0.000 0.982 106 G CA -0.207 44.882 45.100 -0.018 0.000 0.641 106 G HN 0.413 nan 8.290 nan 0.000 0.527 107 R N -0.503 119.970 120.500 -0.044 0.000 2.583 107 R HA 0.624 4.959 4.340 -0.009 0.000 0.268 107 R C -0.567 175.623 176.300 -0.183 0.000 1.101 107 R CA -0.417 55.680 56.100 -0.005 0.000 1.180 107 R CB 0.392 30.704 30.300 0.021 0.000 1.128 107 R HN 0.422 nan 8.270 nan 0.000 0.568 108 H N 0.427 119.538 119.070 0.067 0.000 2.823 108 H HA 0.284 4.834 4.556 -0.009 0.000 0.332 108 H C -0.665 174.722 175.328 0.099 0.000 0.980 108 H CA -0.511 55.591 56.048 0.090 0.000 1.286 108 H CB 1.003 30.794 29.762 0.049 0.000 1.541 108 H HN 0.184 nan 8.280 nan 0.000 0.521 109 I N 2.256 122.948 120.570 0.204 0.000 2.342 109 I HA 0.061 4.225 4.170 -0.009 0.000 0.291 109 I C 0.446 176.649 176.117 0.143 0.000 1.010 109 I CA -0.587 60.789 61.300 0.127 0.000 1.308 109 I CB 0.937 38.949 38.000 0.019 0.000 1.400 109 I HN 0.643 nan 8.210 nan 0.000 0.488 110 D N 6.147 126.609 120.400 0.104 0.000 2.422 110 D HA 0.143 4.777 4.640 -0.009 0.000 0.227 110 D C 0.889 177.246 176.300 0.094 0.000 1.190 110 D CA -0.013 54.057 54.000 0.117 0.000 0.905 110 D CB 0.825 41.685 40.800 0.101 0.000 1.034 110 D HN 0.456 nan 8.370 nan 0.000 0.507 111 Q N 2.854 122.715 119.800 0.100 0.000 2.187 111 Q HA -0.051 4.284 4.340 -0.009 0.000 0.199 111 Q C 1.662 177.669 176.000 0.011 0.000 0.957 111 Q CA 0.473 56.280 55.803 0.007 0.000 0.857 111 Q CB 0.528 29.242 28.738 -0.040 0.000 0.929 111 Q HN 0.588 nan 8.270 nan 0.000 0.453 112 I N 0.607 121.248 120.570 0.118 0.000 2.142 112 I HA -0.215 3.949 4.170 -0.009 0.000 0.240 112 I C 2.164 178.343 176.117 0.103 0.000 1.078 112 I CA 1.535 62.914 61.300 0.132 0.000 1.343 112 I CB -1.503 36.691 38.000 0.323 0.000 1.046 112 I HN 0.170 nan 8.210 nan 0.000 0.405 113 T N 0.830 115.505 114.554 0.202 0.000 2.720 113 T HA -0.176 4.168 4.350 -0.009 0.000 0.268 113 T C 1.905 176.628 174.700 0.038 0.000 1.037 113 T CA 2.152 64.334 62.100 0.138 0.000 1.144 113 T CB -0.485 68.501 68.868 0.196 0.000 0.864 113 T HN 0.361 nan 8.240 nan 0.000 0.444 114 T N 1.759 116.325 114.554 0.020 0.000 2.665 114 T HA -0.111 4.233 4.350 -0.009 0.000 0.268 114 T C 2.134 176.803 174.700 -0.052 0.000 1.035 114 T CA 1.104 63.189 62.100 -0.024 0.000 1.151 114 T CB -0.646 68.193 68.868 -0.048 0.000 0.862 114 T HN 0.148 nan 8.240 nan 0.000 0.438 115 V N 1.132 121.002 119.914 -0.072 0.000 2.343 115 V HA -0.099 4.015 4.120 -0.009 0.000 0.247 115 V C 2.467 178.473 176.094 -0.147 0.000 1.051 115 V CA 1.388 63.621 62.300 -0.113 0.000 1.036 115 V CB -0.565 31.178 31.823 -0.132 0.000 0.654 115 V HN 0.432 nan 8.190 nan 0.000 0.451 116 L N 0.020 121.165 121.223 -0.130 0.000 2.046 116 L HA -0.187 4.147 4.340 -0.009 0.000 0.208 116 L C 2.480 179.300 176.870 -0.083 0.000 1.077 116 L CA 1.555 56.321 54.840 -0.124 0.000 0.747 116 L CB -0.734 41.264 42.059 -0.102 0.000 0.896 116 L HN 0.395 nan 8.230 nan 0.000 0.432 117 N N 0.007 118.674 118.700 -0.054 0.000 2.043 117 N HA -0.231 4.503 4.740 -0.009 0.000 0.193 117 N C 1.842 177.322 175.510 -0.049 0.000 1.037 117 N CA 1.427 54.453 53.050 -0.040 0.000 0.851 117 N CB -0.382 38.090 38.487 -0.025 0.000 1.027 117 N HN 0.433 nan 8.380 nan 0.000 0.422 118 Q N 0.281 120.046 119.800 -0.057 0.000 2.084 118 Q HA 0.026 4.361 4.340 -0.009 0.000 0.202 118 Q C 2.210 178.174 176.000 -0.060 0.000 0.978 118 Q CA 0.780 56.551 55.803 -0.053 0.000 0.844 118 Q CB -0.175 28.534 28.738 -0.049 0.000 0.898 118 Q HN 0.346 nan 8.270 nan 0.000 0.426 119 L N 0.387 121.559 121.223 -0.084 0.000 2.191 119 L HA -0.204 4.130 4.340 -0.009 0.000 0.212 119 L C 2.143 178.971 176.870 -0.071 0.000 1.103 119 L CA 1.215 56.002 54.840 -0.090 0.000 0.769 119 L CB -0.163 41.810 42.059 -0.143 0.000 0.908 119 L HN 0.152 nan 8.230 nan 0.000 0.438 120 K N -0.779 119.583 120.400 -0.063 0.000 2.166 120 K HA 0.032 4.346 4.320 -0.009 0.000 0.201 120 K C 1.560 178.136 176.600 -0.040 0.000 1.052 120 K CA 0.656 56.913 56.287 -0.050 0.000 0.969 120 K CB 0.239 32.711 32.500 -0.045 0.000 0.761 120 K HN 0.235 nan 8.250 nan 0.000 0.459 121 N N 0.030 118.707 118.700 -0.039 0.000 2.294 121 N HA -0.043 4.692 4.740 -0.009 0.000 0.186 121 N C -0.425 175.066 175.510 -0.033 0.000 1.107 121 N CA 0.631 53.661 53.050 -0.032 0.000 0.884 121 N CB 0.915 39.385 38.487 -0.027 0.000 1.030 121 N HN 0.024 nan 8.380 nan 0.000 0.482 122 D N 0.231 120.608 120.400 -0.038 0.000 2.968 122 D HA 0.168 4.802 4.640 -0.009 0.000 0.301 122 D C -1.984 174.289 176.300 -0.045 0.000 1.226 122 D CA -1.365 52.612 54.000 -0.037 0.000 0.746 122 D CB 0.883 41.664 40.800 -0.032 0.000 1.278 122 D HN -0.057 nan 8.370 nan 0.000 0.544 123 P HA -0.047 nan 4.420 nan 0.000 0.222 123 P C 0.498 177.742 177.300 -0.094 0.000 1.147 123 P CA 0.703 63.762 63.100 -0.069 0.000 0.790 123 P CB 0.531 32.189 31.700 -0.071 0.000 0.780 124 D N -0.470 119.880 120.400 -0.084 0.000 2.355 124 D HA -0.011 4.624 4.640 -0.009 0.000 0.218 124 D C 0.773 177.035 176.300 -0.062 0.000 1.004 124 D CA 0.390 54.332 54.000 -0.097 0.000 0.880 124 D CB -0.232 40.526 40.800 -0.070 0.000 0.911 124 D HN 0.105 nan 8.370 nan 0.000 0.528 125 S N 0.460 116.135 115.700 -0.041 0.000 2.573 125 S HA -0.048 4.417 4.470 -0.009 0.000 0.297 125 S C 1.085 175.693 174.600 0.012 0.000 1.280 125 S CA -0.033 58.158 58.200 -0.015 0.000 1.061 125 S CB 0.466 63.656 63.200 -0.015 0.000 0.812 125 S HN 0.119 nan 8.310 nan 0.000 0.500 126 R N 3.018 123.534 120.500 0.027 0.000 2.426 126 R HA 0.213 4.548 4.340 -0.009 0.000 0.263 126 R C 0.692 177.021 176.300 0.048 0.000 0.961 126 R CA 0.083 56.220 56.100 0.062 0.000 1.086 126 R CB 0.206 30.544 30.300 0.063 0.000 1.186 126 R HN 0.524 nan 8.270 nan 0.000 0.537 127 R N 0.538 121.053 120.500 0.024 0.000 2.662 127 R HA 0.283 4.618 4.340 -0.009 0.000 0.396 127 R C -0.332 175.954 176.300 -0.023 0.000 1.096 127 R CA -0.136 55.964 56.100 -0.001 0.000 1.081 127 R CB 0.676 30.965 30.300 -0.017 0.000 1.382 127 R HN 0.069 nan 8.270 nan 0.000 0.580 128 I N 2.114 122.691 120.570 0.012 0.000 2.241 128 I HA 0.255 4.419 4.170 -0.009 0.000 0.294 128 I C -0.245 175.870 176.117 -0.004 0.000 1.145 128 I CA 0.149 61.462 61.300 0.022 0.000 1.261 128 I CB 0.134 38.190 38.000 0.093 0.000 1.475 128 I HN 0.010 nan 8.210 nan 0.000 0.533 129 I N 5.298 125.776 120.570 -0.152 0.000 2.647 129 I HA 0.443 4.607 4.170 -0.009 0.000 0.295 129 I C -0.629 175.178 176.117 -0.517 0.000 1.078 129 I CA -0.936 60.133 61.300 -0.385 0.000 1.048 129 I CB 2.889 40.613 38.000 -0.459 0.000 1.239 129 I HN 0.027 nan 8.210 nan 0.000 0.421 130 V N 3.936 123.332 119.914 -0.863 0.000 2.448 130 V HA 0.423 4.538 4.120 -0.009 0.000 0.295 130 V C -0.227 175.366 176.094 -0.835 0.000 1.025 130 V CA -0.447 61.302 62.300 -0.918 0.000 0.859 130 V CB 1.726 32.705 31.823 -1.408 0.000 0.988 130 V HN 0.737 nan 8.190 nan 0.000 0.431 131 S N 3.110 118.587 115.700 -0.371 0.000 2.473 131 S HA 0.693 5.157 4.470 -0.009 0.000 0.307 131 S C 0.707 175.579 174.600 0.453 0.000 1.094 131 S CA 0.161 58.394 58.200 0.055 0.000 1.070 131 S CB 1.778 65.095 63.200 0.196 0.000 1.019 131 S HN 0.960 nan 8.310 nan 0.000 0.480 132 A N 4.579 127.743 122.820 0.572 0.000 2.308 132 A HA 0.220 4.535 4.320 -0.009 0.000 0.217 132 A C 0.579 178.378 177.584 0.357 0.000 1.216 132 A CA -0.402 51.935 52.037 0.500 0.000 0.864 132 A CB -0.035 19.241 19.000 0.461 0.000 0.902 132 A HN 0.866 nan 8.150 nan 0.000 0.499 133 W N 2.296 123.801 121.300 0.341 0.000 1.864 133 W HA 0.224 4.878 4.660 -0.009 0.000 0.425 133 W C -0.526 176.105 176.519 0.186 0.000 0.791 133 W CA -0.616 56.862 57.345 0.221 0.000 1.650 133 W CB -0.021 29.587 29.460 0.246 0.000 1.791 133 W HN 0.231 nan 8.180 nan 0.000 0.266 134 N N 2.952 121.464 118.700 -0.314 0.000 2.521 134 N HA 0.031 4.766 4.740 -0.009 0.000 0.236 134 N C 0.910 176.116 175.510 -0.507 0.000 1.067 134 N CA 0.031 52.704 53.050 -0.629 0.000 0.939 134 N CB 1.096 38.862 38.487 -1.202 0.000 1.201 134 N HN 0.093 nan 8.380 nan 0.000 0.511 135 V N 3.062 122.816 119.914 -0.266 0.000 2.380 135 V HA -0.204 3.911 4.120 -0.009 0.000 0.251 135 V C 2.193 178.162 176.094 -0.208 0.000 1.063 135 V CA 2.346 64.527 62.300 -0.197 0.000 1.055 135 V CB -0.842 31.006 31.823 0.042 0.000 0.657 135 V HN 0.729 nan 8.190 nan 0.000 0.455 136 G N -1.119 107.556 108.800 -0.207 0.000 2.572 136 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.216 136 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.216 136 G C 1.286 176.052 174.900 -0.224 0.000 1.133 136 G CA 0.296 45.289 45.100 -0.179 0.000 0.791 136 G HN 0.582 nan 8.290 nan 0.000 0.538 137 E N -0.219 119.791 120.200 -0.316 0.000 2.498 137 E HA 0.199 4.543 4.350 -0.009 0.000 0.203 137 E C 2.104 178.519 176.600 -0.307 0.000 1.013 137 E CA -0.342 55.877 56.400 -0.302 0.000 0.927 137 E CB 0.303 29.791 29.700 -0.353 0.000 1.012 137 E HN 0.363 nan 8.360 nan 0.000 0.482 138 L N 1.247 122.258 121.223 -0.353 0.000 2.043 138 L HA -0.229 4.105 4.340 -0.009 0.000 0.212 138 L C 1.885 178.611 176.870 -0.238 0.000 1.075 138 L CA 1.234 55.851 54.840 -0.372 0.000 0.752 138 L CB -0.383 41.409 42.059 -0.444 0.000 0.891 138 L HN 0.009 nan 8.230 nan 0.000 0.432 139 D N 0.166 120.463 120.400 -0.172 0.000 2.228 139 D HA -0.170 4.465 4.640 -0.009 0.000 0.203 139 D C 2.056 178.300 176.300 -0.094 0.000 0.988 139 D CA 1.231 55.167 54.000 -0.108 0.000 0.864 139 D CB -0.004 40.745 40.800 -0.084 0.000 0.928 139 D HN 0.333 nan 8.370 nan 0.000 0.469 140 K N -0.790 119.538 120.400 -0.121 0.000 2.361 140 K HA 0.173 4.487 4.320 -0.009 0.000 0.194 140 K C 0.638 177.175 176.600 -0.105 0.000 1.032 140 K CA -0.071 56.157 56.287 -0.099 0.000 1.048 140 K CB 0.456 32.889 32.500 -0.111 0.000 0.842 140 K HN 0.149 nan 8.250 nan 0.000 0.526 141 M N 0.404 119.914 119.600 -0.150 0.000 2.233 141 M HA 0.120 4.594 4.480 -0.009 0.000 0.350 141 M C 1.320 177.560 176.300 -0.100 0.000 1.176 141 M CA -0.234 54.965 55.300 -0.168 0.000 1.150 141 M CB 1.325 33.766 32.600 -0.265 0.000 1.530 141 M HN 0.053 nan 8.290 nan 0.000 0.459 142 A N 4.403 127.194 122.820 -0.050 0.000 1.917 142 A HA -0.029 4.285 4.320 -0.009 0.000 0.219 142 A C 0.751 178.279 177.584 -0.094 0.000 1.182 142 A CA 1.561 53.636 52.037 0.063 0.000 0.633 142 A CB -0.435 18.694 19.000 0.215 0.000 0.819 142 A HN 0.823 nan 8.150 nan 0.000 0.448 143 L N -6.114 114.953 121.223 -0.262 0.000 2.540 143 L HA 0.835 5.170 4.340 -0.009 0.000 0.256 143 L C -0.317 176.396 176.870 -0.261 0.000 1.001 143 L CA -0.906 53.741 54.840 -0.323 0.000 0.843 143 L CB 1.602 43.267 42.059 -0.656 0.000 1.436 143 L HN 0.125 nan 8.230 nan 0.000 0.410 144 A N 1.875 124.587 122.820 -0.178 0.000 2.462 144 A HA 0.608 4.923 4.320 -0.009 0.000 0.243 144 A C -2.257 175.275 177.584 -0.086 0.000 1.076 144 A CA -1.062 50.866 52.037 -0.181 0.000 0.773 144 A CB -0.743 18.238 19.000 -0.031 0.000 1.010 144 A HN 0.616 nan 8.150 nan 0.000 0.493 145 P HA 0.095 nan 4.420 nan 0.000 0.265 145 P C 0.347 177.824 177.300 0.295 0.000 1.193 145 P CA -0.195 62.826 63.100 -0.132 0.000 0.765 145 P CB 0.542 32.140 31.700 -0.170 0.000 0.823 146 C N 1.646 121.172 119.300 0.376 0.000 2.522 146 C HA -0.023 4.432 4.460 -0.009 0.000 0.280 146 C C 1.293 176.570 174.990 0.480 0.000 1.303 146 C CA 0.510 59.784 59.018 0.427 0.000 1.709 146 C CB -1.832 26.184 27.740 0.459 0.000 2.071 146 C HN 0.687 nan 8.230 nan 0.000 0.492 147 H N -0.284 119.125 119.070 0.565 0.000 2.969 147 H HA 0.584 5.135 4.556 -0.008 0.000 0.269 147 H C 0.530 176.249 175.328 0.653 0.000 1.223 147 H CA 0.209 56.557 56.048 0.499 0.000 1.400 147 H CB 0.407 30.446 29.762 0.462 0.000 1.500 147 H HN 0.245 nan 8.280 nan 0.000 0.486 148 A N 3.731 126.912 122.820 0.601 0.000 2.063 148 A HA 0.211 4.526 4.320 -0.009 0.000 0.211 148 A C -0.064 177.957 177.584 0.727 0.000 1.177 148 A CA 0.138 52.567 52.037 0.654 0.000 0.759 148 A CB 0.195 19.537 19.000 0.569 0.000 0.857 148 A HN 0.624 nan 8.150 nan 0.000 0.468 149 F N 0.237 120.469 119.950 0.470 0.000 2.623 149 F HA 0.512 5.034 4.527 -0.009 0.000 0.323 149 F C -1.769 174.241 175.800 0.349 0.000 1.158 149 F CA -1.661 56.526 58.000 0.313 0.000 1.030 149 F CB 1.242 40.337 39.000 0.159 0.000 1.280 149 F HN 0.167 nan 8.300 nan 0.000 0.474 150 F N 2.981 122.824 119.950 -0.178 0.000 2.599 150 F HA 0.731 5.253 4.527 -0.008 0.000 0.311 150 F C -1.495 174.093 175.800 -0.353 0.000 1.076 150 F CA -1.062 56.826 58.000 -0.187 0.000 0.937 150 F CB 1.771 40.672 39.000 -0.164 0.000 1.282 150 F HN 0.552 nan 8.300 nan 0.000 0.460 151 Q N 1.921 121.635 119.800 -0.143 0.000 2.323 151 Q HA 0.567 4.901 4.340 -0.009 0.000 0.271 151 Q C -2.097 173.786 176.000 -0.194 0.000 1.048 151 Q CA -0.610 55.101 55.803 -0.154 0.000 0.792 151 Q CB 1.967 30.705 28.738 0.000 0.000 1.280 151 Q HN 0.701 nan 8.270 nan 0.000 0.441 152 F N 2.207 122.218 119.950 0.102 0.000 2.403 152 F HA 0.532 5.053 4.527 -0.009 0.000 0.326 152 F C -0.570 175.345 175.800 0.192 0.000 1.081 152 F CA -0.424 57.666 58.000 0.150 0.000 1.041 152 F CB 1.113 40.172 39.000 0.100 0.000 1.234 152 F HN 0.513 nan 8.300 nan 0.000 0.503 153 Y N 0.699 121.145 120.300 0.245 0.000 2.442 153 Y HA 0.628 5.172 4.550 -0.009 0.000 0.330 153 Y C -1.971 173.997 175.900 0.113 0.000 1.100 153 Y CA -1.041 57.137 58.100 0.131 0.000 1.034 153 Y CB 1.465 39.976 38.460 0.085 0.000 1.285 153 Y HN 0.329 nan 8.280 nan 0.000 0.440 154 V N 5.341 125.052 119.914 -0.339 0.000 2.444 154 V HA 0.929 5.044 4.120 -0.009 0.000 0.294 154 V C -0.620 175.198 176.094 -0.460 0.000 1.022 154 V CA -0.222 61.931 62.300 -0.244 0.000 0.850 154 V CB 1.138 32.880 31.823 -0.135 0.000 0.992 154 V HN 0.923 nan 8.190 nan 0.000 0.426 155 A N 3.046 125.727 122.820 -0.231 0.000 2.427 155 A HA 0.734 5.049 4.320 -0.009 0.000 0.298 155 A C -0.336 177.237 177.584 -0.017 0.000 1.036 155 A CA -0.470 51.486 52.037 -0.136 0.000 0.701 155 A CB 1.039 20.028 19.000 -0.020 0.000 1.250 155 A HN 0.834 nan 8.150 nan 0.000 0.412 156 D N 1.505 121.893 120.400 -0.020 0.000 2.746 156 D HA -0.176 4.458 4.640 -0.009 0.000 0.236 156 D C 1.109 177.412 176.300 0.006 0.000 1.129 156 D CA 2.569 56.571 54.000 0.003 0.000 0.691 156 D CB -1.355 39.459 40.800 0.024 0.000 1.077 156 D HN 2.163 nan 8.370 nan 0.000 0.432 157 G N -0.326 108.470 108.800 -0.007 0.000 2.180 157 G HA2 -0.387 3.567 3.960 -0.009 0.000 0.263 157 G HA3 -0.387 3.567 3.960 -0.009 0.000 0.263 157 G C 0.258 175.165 174.900 0.012 0.000 0.989 157 G CA 1.043 46.142 45.100 -0.002 0.000 0.692 157 G HN 0.497 nan 8.290 nan 0.000 0.526 158 K N -0.524 119.892 120.400 0.026 0.000 2.274 158 K HA 0.589 4.904 4.320 -0.009 0.000 0.262 158 K C -0.444 176.203 176.600 0.078 0.000 0.961 158 K CA -1.044 55.274 56.287 0.053 0.000 0.833 158 K CB 1.862 34.407 32.500 0.075 0.000 1.102 158 K HN 0.074 nan 8.250 nan 0.000 0.436 159 L N 2.833 124.106 121.223 0.084 0.000 2.283 159 L HA 0.238 4.572 4.340 -0.009 0.000 0.287 159 L C -0.692 176.303 176.870 0.208 0.000 1.073 159 L CA 0.516 55.441 54.840 0.142 0.000 0.822 159 L CB 0.750 42.872 42.059 0.105 0.000 1.186 159 L HN 0.505 nan 8.230 nan 0.000 0.436 160 S N 3.471 119.344 115.700 0.289 0.000 2.690 160 S HA 0.655 5.120 4.470 -0.009 0.000 0.291 160 S C -0.956 173.831 174.600 0.312 0.000 1.138 160 S CA -0.611 57.757 58.200 0.279 0.000 1.013 160 S CB 1.560 64.901 63.200 0.235 0.000 1.053 160 S HN 0.798 nan 8.310 nan 0.000 0.539 161 C N 1.824 121.262 119.300 0.230 0.000 2.686 161 C HA 0.637 5.092 4.460 -0.009 0.000 0.318 161 C C -1.104 173.925 174.990 0.065 0.000 1.160 161 C CA -0.400 58.672 59.018 0.091 0.000 1.396 161 C CB 1.006 28.812 27.740 0.110 0.000 1.924 161 C HN 0.967 nan 8.230 nan 0.000 0.471 162 Q N 3.809 123.584 119.800 -0.041 0.000 2.331 162 Q HA 0.698 5.033 4.340 -0.009 0.000 0.267 162 Q C -1.567 174.414 176.000 -0.033 0.000 1.006 162 Q CA -0.628 55.110 55.803 -0.107 0.000 0.818 162 Q CB 1.713 30.385 28.738 -0.110 0.000 1.276 162 Q HN 0.793 nan 8.270 nan 0.000 0.450 163 L N 4.510 125.654 121.223 -0.132 0.000 2.307 163 L HA 0.429 4.764 4.340 -0.009 0.000 0.284 163 L C -1.823 174.949 176.870 -0.163 0.000 1.023 163 L CA -0.449 54.336 54.840 -0.092 0.000 0.810 163 L CB 1.198 43.130 42.059 -0.211 0.000 1.231 163 L HN 0.697 nan 8.230 nan 0.000 0.423 164 Y N 4.210 124.474 120.300 -0.060 0.000 2.353 164 Y HA 0.423 4.968 4.550 -0.008 0.000 0.340 164 Y C -0.308 175.539 175.900 -0.087 0.000 0.972 164 Y CA -0.120 57.888 58.100 -0.153 0.000 1.157 164 Y CB 0.890 39.304 38.460 -0.077 0.000 1.157 164 Y HN 0.735 nan 8.280 nan 0.000 0.495 165 Q N 6.701 126.117 119.800 -0.639 0.000 2.400 165 Q HA 0.255 4.590 4.340 -0.009 0.000 0.255 165 Q C 0.833 176.622 176.000 -0.351 0.000 1.008 165 Q CA -0.713 54.951 55.803 -0.232 0.000 0.841 165 Q CB 0.798 29.524 28.738 -0.019 0.000 1.220 165 Q HN 0.953 nan 8.270 nan 0.000 0.474 166 R N 1.463 121.959 120.500 -0.007 0.000 2.152 166 R HA 0.009 4.344 4.340 -0.009 0.000 0.232 166 R C 0.249 176.635 176.300 0.144 0.000 1.117 166 R CA 1.048 57.210 56.100 0.103 0.000 0.981 166 R CB 0.179 30.589 30.300 0.184 0.000 0.870 166 R HN 0.310 nan 8.270 nan 0.000 0.451 167 S N -0.872 114.948 115.700 0.199 0.000 2.566 167 S HA 0.430 4.895 4.470 -0.009 0.000 0.273 167 S C -1.766 172.998 174.600 0.274 0.000 1.157 167 S CA -0.792 57.582 58.200 0.290 0.000 0.938 167 S CB 1.951 65.351 63.200 0.333 0.000 1.087 167 S HN 0.353 nan 8.310 nan 0.000 0.474 168 C N 4.814 124.200 119.300 0.145 0.000 2.505 168 C HA 0.547 5.002 4.460 -0.009 0.000 0.342 168 C C -1.021 173.724 174.990 -0.409 0.000 1.121 168 C CA -0.612 58.436 59.018 0.050 0.000 1.306 168 C CB 0.589 28.512 27.740 0.305 0.000 1.897 168 C HN 0.956 nan 8.230 nan 0.000 0.446 169 D N 4.298 124.598 120.400 -0.167 0.000 2.352 169 D HA 0.144 4.779 4.640 -0.009 0.000 0.245 169 D C 1.131 177.446 176.300 0.025 0.000 1.224 169 D CA 0.184 54.129 54.000 -0.091 0.000 0.879 169 D CB 1.534 42.440 40.800 0.177 0.000 1.057 169 D HN 0.496 nan 8.370 nan 0.000 0.491 170 V N 4.850 124.767 119.914 0.004 0.000 2.490 170 V HA -0.198 3.917 4.120 -0.009 0.000 0.250 170 V C 1.932 178.126 176.094 0.167 0.000 1.061 170 V CA 1.190 63.511 62.300 0.034 0.000 1.064 170 V CB -0.655 31.135 31.823 -0.056 0.000 0.670 170 V HN 0.530 nan 8.190 nan 0.000 0.461 171 F N -0.516 119.501 119.950 0.112 0.000 2.094 171 F HA -0.026 4.494 4.527 -0.011 0.000 0.291 171 F C 2.007 177.876 175.800 0.115 0.000 1.109 171 F CA 1.490 59.572 58.000 0.137 0.000 1.221 171 F CB -0.018 39.047 39.000 0.109 0.000 1.014 171 F HN 0.010 nan 8.300 nan 0.000 0.473 172 L N -0.230 121.160 121.223 0.277 0.000 2.162 172 L HA 0.193 4.527 4.340 -0.009 0.000 0.205 172 L C 2.486 179.398 176.870 0.071 0.000 1.086 172 L CA 1.811 56.746 54.840 0.157 0.000 0.778 172 L CB -1.591 40.602 42.059 0.223 0.000 0.928 172 L HN 0.270 nan 8.230 nan 0.000 0.446 173 G N -1.369 107.490 108.800 0.098 0.000 2.447 173 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.211 173 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.211 173 G C 1.532 176.493 174.900 0.101 0.000 1.184 173 G CA 0.449 45.602 45.100 0.088 0.000 0.813 173 G HN 0.248 nan 8.290 nan 0.000 0.540 174 L N 1.882 123.140 121.223 0.059 0.000 2.013 174 L HA 0.026 4.361 4.340 -0.009 0.000 0.212 174 L C -0.046 176.754 176.870 -0.116 0.000 1.073 174 L CA 2.003 56.824 54.840 -0.032 0.000 0.753 174 L CB -1.055 40.955 42.059 -0.082 0.000 0.890 174 L HN 0.088 nan 8.230 nan 0.000 0.432 175 P HA -0.215 nan 4.420 nan 0.000 0.217 175 P C 1.571 178.770 177.300 -0.168 0.000 1.148 175 P CA 1.553 64.449 63.100 -0.340 0.000 0.828 175 P CB -0.165 31.320 31.700 -0.359 0.000 0.783 176 F N 0.189 120.033 119.950 -0.177 0.000 2.219 176 F HA -0.027 4.494 4.527 -0.009 0.000 0.294 176 F C 1.776 177.517 175.800 -0.098 0.000 1.086 176 F CA 1.324 59.254 58.000 -0.117 0.000 1.330 176 F CB -0.834 38.133 39.000 -0.055 0.000 1.047 176 F HN -0.154 nan 8.300 nan 0.000 0.495 177 N N 0.436 119.286 118.700 0.250 0.000 2.166 177 N HA -0.187 4.547 4.740 -0.009 0.000 0.186 177 N C 1.891 177.448 175.510 0.079 0.000 1.019 177 N CA 1.724 54.889 53.050 0.192 0.000 0.856 177 N CB -0.178 38.457 38.487 0.248 0.000 0.993 177 N HN 0.280 nan 8.380 nan 0.000 0.426 178 I N 0.892 121.406 120.570 -0.092 0.000 2.202 178 I HA -0.201 3.963 4.170 -0.009 0.000 0.242 178 I C 2.474 178.305 176.117 -0.477 0.000 1.091 178 I CA 0.733 61.885 61.300 -0.247 0.000 1.368 178 I CB -0.347 37.395 38.000 -0.429 0.000 1.058 178 I HN 0.157 nan 8.210 nan 0.000 0.410 179 A N -0.182 122.363 122.820 -0.459 0.000 1.902 179 A HA -0.248 4.066 4.320 -0.009 0.000 0.217 179 A C 2.493 179.876 177.584 -0.335 0.000 1.181 179 A CA 2.290 54.031 52.037 -0.493 0.000 0.623 179 A CB -0.821 17.954 19.000 -0.374 0.000 0.818 179 A HN 0.405 nan 8.150 nan 0.000 0.443 180 S N -1.708 113.806 115.700 -0.310 0.000 2.356 180 S HA -0.169 4.295 4.470 -0.009 0.000 0.223 180 S C 1.924 176.292 174.600 -0.386 0.000 1.032 180 S CA 1.606 59.630 58.200 -0.295 0.000 1.005 180 S CB -0.534 62.550 63.200 -0.194 0.000 0.867 180 S HN 0.603 nan 8.310 nan 0.000 0.449 181 Y N 1.593 121.641 120.300 -0.420 0.000 2.293 181 Y HA 0.091 4.635 4.550 -0.010 0.000 0.291 181 Y C 2.699 178.226 175.900 -0.622 0.000 1.137 181 Y CA 0.825 58.567 58.100 -0.596 0.000 1.202 181 Y CB -0.683 37.265 38.460 -0.853 0.000 0.990 181 Y HN 0.379 nan 8.280 nan 0.000 0.537 182 A N -0.361 122.121 122.820 -0.563 0.000 1.902 182 A HA -0.173 4.141 4.320 -0.009 0.000 0.217 182 A C 2.135 179.783 177.584 0.106 0.000 1.181 182 A CA 1.487 53.343 52.037 -0.300 0.000 0.623 182 A CB -0.965 17.695 19.000 -0.566 0.000 0.818 182 A HN 0.387 nan 8.150 nan 0.000 0.443 183 L N -0.830 120.435 121.223 0.070 0.000 2.017 183 L HA -0.119 4.215 4.340 -0.009 0.000 0.208 183 L C 2.324 179.169 176.870 -0.041 0.000 1.073 183 L CA 1.953 56.807 54.840 0.023 0.000 0.745 183 L CB -0.741 41.187 42.059 -0.219 0.000 0.894 183 L HN 0.395 nan 8.230 nan 0.000 0.432 184 L N -1.280 119.876 121.223 -0.111 0.000 2.042 184 L HA -0.202 4.133 4.340 -0.009 0.000 0.210 184 L C 2.398 179.305 176.870 0.061 0.000 1.076 184 L CA 1.764 56.570 54.840 -0.056 0.000 0.749 184 L CB -0.610 41.386 42.059 -0.106 0.000 0.893 184 L HN 0.115 nan 8.230 nan 0.000 0.432 185 V N -0.505 119.475 119.914 0.110 0.000 2.287 185 V HA -0.358 3.757 4.120 -0.009 0.000 0.248 185 V C 2.542 178.671 176.094 0.059 0.000 1.053 185 V CA 2.096 64.495 62.300 0.165 0.000 1.027 185 V CB -1.060 30.849 31.823 0.143 0.000 0.646 185 V HN 0.570 nan 8.190 nan 0.000 0.447 186 H N -0.479 118.628 119.070 0.061 0.000 2.319 186 H HA -0.159 4.392 4.556 -0.009 0.000 0.299 186 H C 2.399 177.740 175.328 0.022 0.000 1.092 186 H CA 2.222 58.304 56.048 0.057 0.000 1.302 186 H CB -0.192 29.613 29.762 0.071 0.000 1.373 186 H HN 0.399 nan 8.280 nan 0.000 0.497 187 M N -0.528 119.112 119.600 0.067 0.000 2.117 187 M HA -0.174 4.301 4.480 -0.009 0.000 0.262 187 M C 2.556 178.847 176.300 -0.016 0.000 1.065 187 M CA 1.334 56.586 55.300 -0.080 0.000 1.114 187 M CB -0.206 32.150 32.600 -0.406 0.000 1.361 187 M HN 0.096 nan 8.290 nan 0.000 0.408 188 M N 0.750 120.325 119.600 -0.041 0.000 2.086 188 M HA -0.097 4.378 4.480 -0.009 0.000 0.261 188 M C 2.320 178.578 176.300 -0.069 0.000 1.067 188 M CA 2.091 57.330 55.300 -0.101 0.000 1.116 188 M CB -0.616 31.868 32.600 -0.193 0.000 1.348 188 M HN 0.277 nan 8.290 nan 0.000 0.407 189 A N -0.891 121.913 122.820 -0.027 0.000 1.908 189 A HA -0.279 4.035 4.320 -0.009 0.000 0.218 189 A C 2.142 179.733 177.584 0.011 0.000 1.181 189 A CA 2.123 54.153 52.037 -0.012 0.000 0.627 189 A CB -0.991 17.999 19.000 -0.016 0.000 0.818 189 A HN 0.696 nan 8.150 nan 0.000 0.445 190 Q N -1.198 118.632 119.800 0.049 0.000 2.050 190 Q HA -0.225 4.109 4.340 -0.009 0.000 0.202 190 Q C 2.060 178.089 176.000 0.048 0.000 0.980 190 Q CA 1.604 57.450 55.803 0.072 0.000 0.840 190 Q CB -0.132 28.690 28.738 0.140 0.000 0.898 190 Q HN 0.625 nan 8.270 nan 0.000 0.424 191 Q N -0.955 118.872 119.800 0.045 0.000 2.297 191 Q HA -0.067 4.267 4.340 -0.009 0.000 0.204 191 Q C 1.568 177.554 176.000 -0.024 0.000 0.962 191 Q CA 0.759 56.569 55.803 0.012 0.000 0.879 191 Q CB 0.181 28.921 28.738 0.003 0.000 0.947 191 Q HN 0.440 nan 8.270 nan 0.000 0.462 192 C N 0.499 119.779 119.300 -0.032 0.000 3.038 192 C HA 0.114 4.568 4.460 -0.009 0.000 0.279 192 C C -0.002 174.971 174.990 -0.029 0.000 1.276 192 C CA -0.602 58.389 59.018 -0.045 0.000 1.697 192 C CB -0.167 27.530 27.740 -0.071 0.000 2.032 192 C HN 0.449 nan 8.230 nan 0.000 0.636 193 D N 1.126 121.517 120.400 -0.015 0.000 2.699 193 D HA -0.142 4.493 4.640 -0.009 0.000 0.239 193 D C -0.357 175.939 176.300 -0.007 0.000 1.136 193 D CA 0.858 54.854 54.000 -0.008 0.000 0.668 193 D CB -1.112 39.682 40.800 -0.011 0.000 1.060 193 D HN 0.456 nan 8.370 nan 0.000 0.429 194 L N -0.243 120.976 121.223 -0.006 0.000 2.303 194 L HA 0.403 4.737 4.340 -0.009 0.000 0.266 194 L C 0.994 177.868 176.870 0.007 0.000 1.011 194 L CA -0.973 53.865 54.840 -0.002 0.000 0.818 194 L CB 1.586 43.641 42.059 -0.008 0.000 1.326 194 L HN -0.223 nan 8.230 nan 0.000 0.435 195 E N 0.724 120.931 120.200 0.012 0.000 2.318 195 E HA 0.292 4.637 4.350 -0.009 0.000 0.265 195 E C -0.808 175.795 176.600 0.004 0.000 1.069 195 E CA -0.462 55.947 56.400 0.015 0.000 0.893 195 E CB 2.049 31.763 29.700 0.024 0.000 1.076 195 E HN 0.333 nan 8.360 nan 0.000 0.414 196 V N -0.554 119.345 119.914 -0.025 0.000 2.649 196 V HA 0.624 4.738 4.120 -0.009 0.000 0.292 196 V C 0.640 176.744 176.094 0.016 0.000 1.055 196 V CA 0.061 62.324 62.300 -0.062 0.000 1.023 196 V CB 0.964 32.623 31.823 -0.274 0.000 0.992 196 V HN 0.697 nan 8.190 nan 0.000 0.480 197 G N 2.916 111.752 108.800 0.061 0.000 3.441 197 G HA2 0.370 4.325 3.960 -0.009 0.000 0.195 197 G HA3 0.370 4.325 3.960 -0.009 0.000 0.195 197 G C -0.609 174.361 174.900 0.117 0.000 1.633 197 G CA -0.375 44.783 45.100 0.097 0.000 0.895 197 G HN 0.707 nan 8.290 nan 0.000 0.654 198 D N -0.156 120.327 120.400 0.137 0.000 2.193 198 D HA 0.438 5.073 4.640 -0.009 0.000 0.249 198 D C -1.347 175.097 176.300 0.239 0.000 1.034 198 D CA -0.220 53.872 54.000 0.152 0.000 0.902 198 D CB 2.276 43.119 40.800 0.072 0.000 1.182 198 D HN 0.030 nan 8.370 nan 0.000 0.436 199 F N 2.023 122.060 119.950 0.144 0.000 2.404 199 F HA 0.361 4.882 4.527 -0.010 0.000 0.354 199 F C -0.928 174.998 175.800 0.211 0.000 1.122 199 F CA -0.835 57.263 58.000 0.164 0.000 1.080 199 F CB 0.917 40.017 39.000 0.166 0.000 1.131 199 F HN -0.030 nan 8.300 nan 0.000 0.471 200 V N 7.028 126.612 119.914 -0.551 0.000 2.384 200 V HA 0.149 4.264 4.120 -0.009 0.000 0.287 200 V C -1.034 174.618 176.094 -0.736 0.000 1.020 200 V CA -0.792 61.229 62.300 -0.465 0.000 0.850 200 V CB 1.074 32.729 31.823 -0.279 0.000 0.987 200 V HN 0.832 nan 8.190 nan 0.000 0.436 201 W N 4.561 125.463 121.300 -0.663 0.000 2.391 201 W HA 0.628 5.285 4.660 -0.006 0.000 0.311 201 W C -0.068 176.294 176.519 -0.261 0.000 1.087 201 W CA -0.058 57.010 57.345 -0.463 0.000 1.209 201 W CB 1.511 30.899 29.460 -0.120 0.000 1.273 201 W HN 0.524 nan 8.180 nan 0.000 0.482 202 T N 5.120 119.077 114.554 -0.995 0.000 2.792 202 T HA 0.574 4.919 4.350 -0.009 0.000 0.280 202 T C -0.039 173.704 174.700 -1.596 0.000 0.990 202 T CA -0.467 61.058 62.100 -0.958 0.000 0.960 202 T CB 1.258 69.814 68.868 -0.521 0.000 0.939 202 T HN 0.582 nan 8.240 nan 0.000 0.439 203 G N 1.169 109.123 108.800 -1.411 0.000 2.400 203 G HA2 0.607 4.562 3.960 -0.009 0.000 0.333 203 G HA3 0.607 4.562 3.960 -0.009 0.000 0.333 203 G C 0.521 174.992 174.900 -0.716 0.000 1.143 203 G CA -0.567 43.862 45.100 -1.118 0.000 0.914 203 G HN 0.798 nan 8.290 nan 0.000 0.480 204 G N -0.016 108.447 108.800 -0.562 0.000 3.142 204 G HA2 0.170 4.125 3.960 -0.009 0.000 0.178 204 G HA3 0.170 4.125 3.960 -0.009 0.000 0.178 204 G C -0.085 174.863 174.900 0.079 0.000 1.941 204 G CA -0.029 44.892 45.100 -0.298 0.000 0.902 204 G HN 0.565 nan 8.290 nan 0.000 0.517 205 D N 1.272 121.887 120.400 0.358 0.000 2.342 205 D HA 0.281 4.916 4.640 -0.009 0.000 0.260 205 D C -0.593 175.925 176.300 0.363 0.000 1.278 205 D CA 0.314 54.567 54.000 0.420 0.000 0.910 205 D CB 0.229 41.261 40.800 0.387 0.000 1.079 205 D HN -0.016 nan 8.370 nan 0.000 0.496 206 T N 5.764 120.485 114.554 0.278 0.000 2.791 206 T HA 0.319 4.663 4.350 -0.009 0.000 0.288 206 T C -0.271 174.504 174.700 0.125 0.000 0.999 206 T CA -0.754 61.436 62.100 0.150 0.000 0.952 206 T CB 0.770 69.755 68.868 0.196 0.000 0.938 206 T HN 0.438 nan 8.240 nan 0.000 0.444 207 H N 1.855 121.001 119.070 0.127 0.000 2.980 207 H HA 0.648 5.199 4.556 -0.009 0.000 0.367 207 H C -1.725 173.658 175.328 0.091 0.000 1.206 207 H CA -1.277 54.827 56.048 0.093 0.000 1.126 207 H CB 1.232 31.052 29.762 0.096 0.000 1.838 207 H HN 0.341 nan 8.280 nan 0.000 0.552 208 L N 2.398 123.742 121.223 0.203 0.000 2.322 208 L HA 0.273 4.608 4.340 -0.009 0.000 0.281 208 L C 0.187 177.130 176.870 0.121 0.000 1.014 208 L CA -1.087 53.850 54.840 0.162 0.000 0.815 208 L CB 1.818 43.930 42.059 0.088 0.000 1.247 208 L HN 0.446 nan 8.230 nan 0.000 0.421 209 M N 1.476 121.098 119.600 0.037 0.000 2.248 209 M HA 0.023 4.497 4.480 -0.009 0.000 0.345 209 M C 1.493 177.682 176.300 -0.184 0.000 1.243 209 M CA 0.280 55.474 55.300 -0.177 0.000 1.090 209 M CB 0.810 33.069 32.600 -0.570 0.000 1.683 209 M HN 0.758 nan 8.290 nan 0.000 0.450 210 S N 2.012 117.642 115.700 -0.117 0.000 2.442 210 S HA -0.144 4.321 4.470 -0.009 0.000 0.236 210 S C 1.033 175.591 174.600 -0.071 0.000 1.007 210 S CA 1.196 59.356 58.200 -0.067 0.000 0.965 210 S CB -0.567 62.610 63.200 -0.039 0.000 0.773 210 S HN 0.794 nan 8.310 nan 0.000 0.504 211 N N 1.011 119.631 118.700 -0.134 0.000 2.362 211 N HA -0.040 4.695 4.740 -0.009 0.000 0.204 211 N C 0.175 175.712 175.510 0.046 0.000 1.166 211 N CA 0.141 53.155 53.050 -0.060 0.000 0.831 211 N CB -0.840 37.616 38.487 -0.050 0.000 1.008 211 N HN 0.684 nan 8.380 nan 0.000 0.472 212 H N -0.617 118.385 119.070 -0.112 0.000 2.581 212 H HA 0.292 4.843 4.556 -0.008 0.000 0.275 212 H C 1.077 176.276 175.328 -0.216 0.000 1.126 212 H CA -0.617 55.287 56.048 -0.241 0.000 1.097 212 H CB 0.649 30.210 29.762 -0.334 0.000 1.626 212 H HN 0.001 nan 8.280 nan 0.000 0.565 213 M N 0.569 120.175 119.600 0.010 0.000 2.149 213 M HA -0.149 4.325 4.480 -0.009 0.000 0.261 213 M C 1.165 177.523 176.300 0.096 0.000 1.064 213 M CA 1.366 56.685 55.300 0.030 0.000 1.102 213 M CB -0.371 32.288 32.600 0.099 0.000 1.369 213 M HN 0.357 nan 8.290 nan 0.000 0.408 214 D N -0.170 120.268 120.400 0.063 0.000 2.123 214 D HA -0.112 4.523 4.640 -0.009 0.000 0.200 214 D C 2.109 178.424 176.300 0.024 0.000 0.976 214 D CA 0.998 55.046 54.000 0.080 0.000 0.831 214 D CB -0.245 40.574 40.800 0.032 0.000 0.974 214 D HN 0.323 nan 8.370 nan 0.000 0.469 215 Q N 0.107 119.842 119.800 -0.107 0.000 2.135 215 Q HA -0.080 4.254 4.340 -0.009 0.000 0.204 215 Q C 2.147 178.112 176.000 -0.059 0.000 0.981 215 Q CA 1.419 57.114 55.803 -0.181 0.000 0.856 215 Q CB -0.502 27.865 28.738 -0.618 0.000 0.902 215 Q HN 0.181 nan 8.270 nan 0.000 0.425 216 T N -0.661 113.818 114.554 -0.125 0.000 2.770 216 T HA -0.111 4.234 4.350 -0.009 0.000 0.263 216 T C 1.266 175.917 174.700 -0.081 0.000 1.039 216 T CA 1.398 63.472 62.100 -0.043 0.000 1.142 216 T CB -0.323 68.454 68.868 -0.151 0.000 0.868 216 T HN 0.422 nan 8.240 nan 0.000 0.435 217 H N 0.636 119.718 119.070 0.019 0.000 2.352 217 H HA 0.020 4.569 4.556 -0.010 0.000 0.299 217 H C 2.273 177.614 175.328 0.021 0.000 1.097 217 H CA 1.261 57.318 56.048 0.014 0.000 1.311 217 H CB -0.203 29.561 29.762 0.003 0.000 1.377 217 H HN 0.115 nan 8.280 nan 0.000 0.504 218 L N 0.484 121.788 121.223 0.135 0.000 1.989 218 L HA -0.287 4.048 4.340 -0.009 0.000 0.211 218 L C 2.447 179.360 176.870 0.070 0.000 1.071 218 L CA 1.780 56.674 54.840 0.090 0.000 0.749 218 L CB -0.392 41.715 42.059 0.079 0.000 0.890 218 L HN 0.407 nan 8.230 nan 0.000 0.431 219 Q N -0.196 119.664 119.800 0.099 0.000 2.084 219 Q HA -0.229 4.105 4.340 -0.009 0.000 0.202 219 Q C 2.260 178.274 176.000 0.022 0.000 0.978 219 Q CA 1.526 57.373 55.803 0.075 0.000 0.844 219 Q CB -0.126 28.715 28.738 0.173 0.000 0.898 219 Q HN 0.572 nan 8.270 nan 0.000 0.426 220 L N 0.710 121.952 121.223 0.031 0.000 2.450 220 L HA -0.118 4.216 4.340 -0.009 0.000 0.224 220 L C 2.298 179.177 176.870 0.015 0.000 1.149 220 L CA 1.019 55.866 54.840 0.011 0.000 0.816 220 L CB -0.308 41.754 42.059 0.005 0.000 0.932 220 L HN 0.332 nan 8.230 nan 0.000 0.449 221 S N -1.386 114.323 115.700 0.016 0.000 2.501 221 S HA 0.037 4.501 4.470 -0.009 0.000 0.220 221 S C 1.023 175.611 174.600 -0.020 0.000 0.997 221 S CA -0.382 57.827 58.200 0.014 0.000 0.919 221 S CB 0.140 63.358 63.200 0.030 0.000 0.778 221 S HN 0.235 nan 8.310 nan 0.000 0.523 222 R N 1.812 122.260 120.500 -0.087 0.000 2.459 222 R HA 0.425 4.759 4.340 -0.009 0.000 0.281 222 R C -0.285 175.924 176.300 -0.151 0.000 1.050 222 R CA -0.173 55.788 56.100 -0.232 0.000 1.055 222 R CB 0.506 30.462 30.300 -0.574 0.000 1.045 222 R HN 0.261 nan 8.270 nan 0.000 0.495 223 E N 3.398 123.568 120.200 -0.050 0.000 2.174 223 E HA 0.230 4.575 4.350 -0.009 0.000 0.282 223 E C -2.240 174.452 176.600 0.152 0.000 0.992 223 E CA -2.093 54.350 56.400 0.072 0.000 0.803 223 E CB 1.462 31.231 29.700 0.115 0.000 1.090 223 E HN 0.324 nan 8.360 nan 0.000 0.396 224 P HA 0.015 nan 4.420 nan 0.000 0.265 224 P C -0.087 177.297 177.300 0.140 0.000 1.193 224 P CA 0.225 63.402 63.100 0.127 0.000 0.765 224 P CB 0.632 32.391 31.700 0.100 0.000 0.823 225 R N 3.362 123.947 120.500 0.142 0.000 2.553 225 R HA 0.491 4.826 4.340 -0.009 0.000 0.263 225 R C -2.134 174.218 176.300 0.087 0.000 1.066 225 R CA -1.877 54.278 56.100 0.091 0.000 1.135 225 R CB -0.796 29.532 30.300 0.047 0.000 1.148 225 R HN 0.332 nan 8.270 nan 0.000 0.558 226 P HA 0.088 nan 4.420 nan 0.000 0.269 226 P C -0.230 177.131 177.300 0.101 0.000 1.215 226 P CA -0.058 63.087 63.100 0.076 0.000 0.780 226 P CB 0.406 32.142 31.700 0.060 0.000 0.898 227 L N 3.500 124.785 121.223 0.103 0.000 2.417 227 L HA 0.281 4.616 4.340 -0.009 0.000 0.268 227 L C -1.547 175.398 176.870 0.125 0.000 1.158 227 L CA -1.672 53.239 54.840 0.118 0.000 0.819 227 L CB 0.065 42.184 42.059 0.100 0.000 1.112 227 L HN 0.348 nan 8.230 nan 0.000 0.458 228 P HA 0.187 nan 4.420 nan 0.000 0.289 228 P C -1.302 176.052 177.300 0.090 0.000 1.299 228 P CA -0.620 62.551 63.100 0.119 0.000 0.766 228 P CB 0.867 32.635 31.700 0.113 0.000 1.226 229 K N 0.245 120.662 120.400 0.028 0.000 2.345 229 K HA 0.423 4.738 4.320 -0.009 0.000 0.255 229 K C -1.102 175.428 176.600 -0.116 0.000 0.934 229 K CA -0.958 55.331 56.287 0.002 0.000 0.801 229 K CB 1.228 33.732 32.500 0.007 0.000 1.137 229 K HN 0.313 nan 8.250 nan 0.000 0.424 230 L N 5.369 126.470 121.223 -0.203 0.000 2.292 230 L HA 0.445 4.779 4.340 -0.009 0.000 0.284 230 L C -1.073 175.651 176.870 -0.243 0.000 1.065 230 L CA -0.049 54.544 54.840 -0.411 0.000 0.806 230 L CB 0.758 42.344 42.059 -0.789 0.000 1.175 230 L HN 0.557 nan 8.230 nan 0.000 0.431 231 I N 6.009 126.458 120.570 -0.201 0.000 2.406 231 I HA 0.381 4.546 4.170 -0.009 0.000 0.290 231 I C -0.538 175.509 176.117 -0.116 0.000 0.999 231 I CA -0.192 61.034 61.300 -0.123 0.000 1.124 231 I CB 1.593 39.533 38.000 -0.099 0.000 1.289 231 I HN 0.466 nan 8.210 nan 0.000 0.441 232 I N 6.883 127.400 120.570 -0.089 0.000 2.312 232 I HA 0.271 4.436 4.170 -0.009 0.000 0.290 232 I C 0.997 177.030 176.117 -0.139 0.000 1.008 232 I CA -0.697 60.521 61.300 -0.136 0.000 1.226 232 I CB 1.129 39.097 38.000 -0.053 0.000 1.371 232 I HN 0.566 nan 8.210 nan 0.000 0.468 233 K N 6.160 126.445 120.400 -0.192 0.000 2.432 233 K HA 0.046 4.360 4.320 -0.009 0.000 0.196 233 K C 0.483 177.006 176.600 -0.128 0.000 1.038 233 K CA 0.551 56.752 56.287 -0.144 0.000 0.986 233 K CB 0.087 32.498 32.500 -0.149 0.000 0.782 233 K HN 0.688 nan 8.250 nan 0.000 0.485 234 R N -0.301 120.107 120.500 -0.153 0.000 2.692 234 R HA 0.306 4.641 4.340 -0.009 0.000 0.269 234 R C -1.459 174.749 176.300 -0.153 0.000 1.030 234 R CA -0.951 55.066 56.100 -0.140 0.000 0.882 234 R CB 1.107 31.315 30.300 -0.153 0.000 1.250 234 R HN -0.237 nan 8.270 nan 0.000 0.465 235 K N 2.417 122.735 120.400 -0.137 0.000 2.347 235 K HA 0.364 4.678 4.320 -0.009 0.000 0.262 235 K C -2.194 174.272 176.600 -0.223 0.000 1.052 235 K CA -1.776 54.422 56.287 -0.149 0.000 0.946 235 K CB 0.993 33.447 32.500 -0.078 0.000 1.220 235 K HN 0.397 nan 8.250 nan 0.000 0.450 236 P HA -0.016 nan 4.420 nan 0.000 0.273 236 P C -0.240 176.914 177.300 -0.244 0.000 1.250 236 P CA -0.190 62.681 63.100 -0.383 0.000 0.793 236 P CB 0.582 31.874 31.700 -0.680 0.000 1.011 237 E N -1.053 119.050 120.200 -0.162 0.000 2.502 237 E HA 0.115 4.460 4.350 -0.009 0.000 0.194 237 E C 0.155 176.710 176.600 -0.076 0.000 1.062 237 E CA -0.170 56.173 56.400 -0.094 0.000 0.867 237 E CB 0.141 29.807 29.700 -0.057 0.000 0.888 237 E HN 0.219 nan 8.360 nan 0.000 0.510 238 S N -0.529 115.107 115.700 -0.108 0.000 2.547 238 S HA 0.212 4.677 4.470 -0.009 0.000 0.270 238 S C -0.002 174.527 174.600 -0.118 0.000 1.150 238 S CA -0.853 57.295 58.200 -0.086 0.000 0.850 238 S CB 1.386 64.600 63.200 0.023 0.000 1.118 238 S HN 0.196 nan 8.310 nan 0.000 0.461 239 I N 2.528 122.958 120.570 -0.232 0.000 2.916 239 I HA 0.131 4.296 4.170 -0.009 0.000 0.267 239 I C 0.371 176.404 176.117 -0.140 0.000 1.263 239 I CA 1.436 62.647 61.300 -0.148 0.000 1.471 239 I CB -0.148 37.610 38.000 -0.403 0.000 1.089 239 I HN 0.657 nan 8.210 nan 0.000 0.468 240 F N -0.428 119.638 119.950 0.193 0.000 2.727 240 F HA 0.184 4.705 4.527 -0.009 0.000 0.302 240 F C 1.347 177.225 175.800 0.131 0.000 1.097 240 F CA -0.105 57.992 58.000 0.162 0.000 1.330 240 F CB -0.339 38.722 39.000 0.102 0.000 1.084 240 F HN 0.067 nan 8.300 nan 0.000 0.578 241 D N -1.154 119.348 120.400 0.170 0.000 2.424 241 D HA 0.027 4.662 4.640 -0.009 0.000 0.220 241 D C -0.057 176.210 176.300 -0.055 0.000 1.150 241 D CA 0.090 54.115 54.000 0.043 0.000 0.831 241 D CB 0.037 40.812 40.800 -0.042 0.000 0.981 241 D HN 0.153 nan 8.370 nan 0.000 0.500 242 Y N 1.235 121.580 120.300 0.074 0.000 2.379 242 Y HA 0.189 4.734 4.550 -0.009 0.000 0.337 242 Y C 1.350 177.316 175.900 0.109 0.000 1.238 242 Y CA 0.231 58.367 58.100 0.060 0.000 1.405 242 Y CB 0.836 39.388 38.460 0.154 0.000 1.310 242 Y HN -0.393 nan 8.280 nan 0.000 0.569 243 R N 1.483 122.116 120.500 0.221 0.000 2.837 243 R HA 0.194 4.529 4.340 -0.009 0.000 0.271 243 R C 0.374 176.832 176.300 0.263 0.000 0.993 243 R CA -0.886 55.355 56.100 0.235 0.000 0.931 243 R CB 1.020 31.406 30.300 0.144 0.000 1.206 243 R HN 0.703 nan 8.270 nan 0.000 0.474 244 F N 2.833 122.884 119.950 0.169 0.000 2.115 244 F HA -0.238 4.283 4.527 -0.010 0.000 0.300 244 F C 2.122 177.984 175.800 0.103 0.000 1.092 244 F CA 2.191 60.246 58.000 0.092 0.000 1.245 244 F CB 0.206 39.182 39.000 -0.040 0.000 0.995 244 F HN 0.607 nan 8.300 nan 0.000 0.481 245 E N -0.695 119.505 120.200 0.000 0.000 2.511 245 E HA -0.141 4.203 4.350 -0.009 0.000 0.196 245 E C 0.922 177.394 176.600 -0.214 0.000 1.066 245 E CA 0.896 57.221 56.400 -0.124 0.000 0.871 245 E CB -0.712 29.013 29.700 0.043 0.000 0.863 245 E HN 0.446 nan 8.360 nan 0.000 0.520 246 D N 0.310 120.527 120.400 -0.305 0.000 2.348 246 D HA 0.022 4.656 4.640 -0.009 0.000 0.216 246 D C -0.339 175.564 176.300 -0.662 0.000 0.970 246 D CA 0.533 54.235 54.000 -0.496 0.000 0.889 246 D CB -0.081 40.335 40.800 -0.641 0.000 0.912 246 D HN 0.155 nan 8.370 nan 0.000 0.524 247 F N 0.628 120.414 119.950 -0.274 0.000 2.469 247 F HA 0.408 4.929 4.527 -0.010 0.000 0.332 247 F C 0.537 176.119 175.800 -0.364 0.000 1.103 247 F CA -0.862 56.937 58.000 -0.335 0.000 0.979 247 F CB 1.838 40.584 39.000 -0.423 0.000 1.137 247 F HN -0.382 nan 8.300 nan 0.000 0.463 248 E N 2.435 122.552 120.200 -0.139 0.000 2.314 248 E HA 0.557 4.902 4.350 -0.009 0.000 0.272 248 E C -1.775 174.698 176.600 -0.213 0.000 0.884 248 E CA -0.951 55.346 56.400 -0.172 0.000 0.753 248 E CB 2.810 32.430 29.700 -0.133 0.000 1.213 248 E HN 0.610 nan 8.360 nan 0.000 0.432 249 I N 2.863 123.309 120.570 -0.208 0.000 2.378 249 I HA 0.268 4.432 4.170 -0.009 0.000 0.291 249 I C -0.843 175.214 176.117 -0.100 0.000 0.992 249 I CA -0.139 61.026 61.300 -0.226 0.000 1.154 249 I CB 1.347 39.164 38.000 -0.304 0.000 1.315 249 I HN 0.476 nan 8.210 nan 0.000 0.448 250 E N 5.732 125.889 120.200 -0.070 0.000 2.199 250 E HA 0.538 4.882 4.350 -0.009 0.000 0.269 250 E C 0.337 176.955 176.600 0.030 0.000 0.899 250 E CA -0.280 56.110 56.400 -0.016 0.000 0.772 250 E CB 1.419 31.102 29.700 -0.028 0.000 1.155 250 E HN 0.907 nan 8.360 nan 0.000 0.408 251 G N 3.218 112.048 108.800 0.050 0.000 2.147 251 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.244 251 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.244 251 G C -0.744 174.233 174.900 0.128 0.000 1.005 251 G CA 0.453 45.592 45.100 0.065 0.000 0.713 251 G HN 0.499 nan 8.290 nan 0.000 0.515 252 Y N 1.341 121.631 120.300 -0.018 0.000 2.425 252 Y HA 0.571 5.120 4.550 -0.001 0.000 0.347 252 Y C -0.297 175.596 175.900 -0.013 0.000 0.976 252 Y CA -1.653 56.440 58.100 -0.012 0.000 1.190 252 Y CB 1.420 39.869 38.460 -0.019 0.000 1.136 252 Y HN 0.079 nan 8.280 nan 0.000 0.517 253 D N 8.899 129.115 120.400 -0.308 0.000 2.443 253 D HA 0.298 4.933 4.640 -0.009 0.000 0.281 253 D C -2.945 173.111 176.300 -0.406 0.000 1.210 253 D CA -1.924 51.878 54.000 -0.330 0.000 0.875 253 D CB 0.908 41.614 40.800 -0.158 0.000 1.125 253 D HN 0.271 nan 8.370 nan 0.000 0.503 254 P HA 0.162 nan 4.420 nan 0.000 0.276 254 P C 0.192 177.383 177.300 -0.182 0.000 1.244 254 P CA -0.283 62.587 63.100 -0.385 0.000 0.801 254 P CB 1.087 32.477 31.700 -0.518 0.000 1.006 255 H N 0.658 119.666 119.070 -0.104 0.000 2.730 255 H HA 0.121 4.677 4.556 0.000 0.000 0.376 255 H C -1.783 173.517 175.328 -0.046 0.000 1.299 255 H CA -0.826 55.189 56.048 -0.054 0.000 1.447 255 H CB -0.593 29.160 29.762 -0.015 0.000 1.493 255 H HN 0.319 nan 8.280 nan 0.000 0.619 256 P HA -0.000 nan 4.420 nan 0.000 0.270 256 P C 0.199 177.539 177.300 0.066 0.000 1.223 256 P CA -0.187 62.948 63.100 0.058 0.000 0.785 256 P CB 0.255 31.985 31.700 0.051 0.000 0.923 257 G N 1.049 109.878 108.800 0.049 0.000 2.559 257 G HA2 0.316 4.271 3.960 -0.009 0.000 0.235 257 G HA3 0.316 4.271 3.960 -0.009 0.000 0.235 257 G C -0.527 174.416 174.900 0.072 0.000 1.266 257 G CA -0.299 44.833 45.100 0.055 0.000 0.847 257 G HN 0.399 nan 8.290 nan 0.000 0.583 258 I N 1.550 122.180 120.570 0.100 0.000 2.436 258 I HA 0.264 4.429 4.170 -0.009 0.000 0.289 258 I C -0.173 176.038 176.117 0.158 0.000 1.010 258 I CA -1.001 60.388 61.300 0.149 0.000 1.098 258 I CB 2.114 40.277 38.000 0.271 0.000 1.266 258 I HN 0.168 nan 8.210 nan 0.000 0.434 259 K N 4.960 125.413 120.400 0.087 0.000 2.234 259 K HA 0.669 4.984 4.320 -0.009 0.000 0.282 259 K C -0.450 176.156 176.600 0.010 0.000 1.039 259 K CA -0.363 55.958 56.287 0.056 0.000 0.928 259 K CB 1.898 34.411 32.500 0.021 0.000 1.039 259 K HN 0.708 nan 8.250 nan 0.000 0.470 260 A N 5.257 128.073 122.820 -0.007 0.000 2.311 260 A HA 0.490 4.805 4.320 -0.009 0.000 0.306 260 A C -2.291 175.263 177.584 -0.051 0.000 1.189 260 A CA -1.415 50.480 52.037 -0.238 0.000 0.791 260 A CB 0.629 19.264 19.000 -0.608 0.000 1.172 260 A HN 0.417 nan 8.150 nan 0.000 0.481 261 P HA 0.543 nan 4.420 nan 0.000 0.279 261 P C -0.399 177.017 177.300 0.194 0.000 1.252 261 P CA -0.307 62.848 63.100 0.092 0.000 0.811 261 P CB 1.540 33.272 31.700 0.055 0.000 1.035 262 V N -2.143 117.840 119.914 0.116 0.000 2.769 262 V HA 0.863 4.977 4.120 -0.009 0.000 0.312 262 V C -0.021 176.096 176.094 0.038 0.000 1.061 262 V CA -1.361 60.996 62.300 0.096 0.000 0.931 262 V CB 1.113 32.989 31.823 0.089 0.000 1.010 262 V HN 0.760 nan 8.190 nan 0.000 0.433 263 A N 4.174 127.004 122.820 0.016 0.000 2.332 263 A HA 0.797 5.112 4.320 -0.009 0.000 0.258 263 A C 0.116 177.697 177.584 -0.006 0.000 1.087 263 A CA -0.272 51.765 52.037 0.000 0.000 0.802 263 A CB 0.090 19.085 19.000 -0.009 0.000 1.042 263 A HN 1.420 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.561 120.570 -0.015 0.000 2.984 264 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 264 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 264 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494