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 1tsn_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 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 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.537 32.500 0.062 0.000 1.064 3 Q N 0.239 120.088 119.800 0.081 0.000 2.096 3 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 3 Q C 1.701 177.761 176.000 0.100 0.000 0.982 3 Q CA 2.273 58.101 55.803 0.041 0.000 0.850 3 Q CB -0.389 28.285 28.738 -0.107 0.000 0.901 3 Q HN 0.452 nan 8.270 nan 0.000 0.422 4 Y N 0.466 120.799 120.300 0.055 0.000 2.200 4 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 4 Y C 1.542 177.429 175.900 -0.021 0.000 1.137 4 Y CA 1.166 59.270 58.100 0.007 0.000 1.163 4 Y CB 0.050 38.519 38.460 0.014 0.000 0.988 4 Y HN 0.025 nan 8.280 nan 0.000 0.518 5 L N -0.179 121.030 121.223 -0.023 0.000 2.156 5 L HA -0.145 4.195 4.340 0.001 0.000 0.208 5 L C 2.190 178.996 176.870 -0.107 0.000 1.095 5 L CA 1.415 56.205 54.840 -0.084 0.000 0.770 5 L CB -0.502 41.576 42.059 0.032 0.000 0.914 5 L HN 0.226 nan 8.230 nan 0.000 0.439 6 E N 0.124 120.287 120.200 -0.061 0.000 2.153 6 E HA -0.241 4.110 4.350 0.001 0.000 0.194 6 E C 2.048 178.580 176.600 -0.114 0.000 0.988 6 E CA 0.924 57.291 56.400 -0.054 0.000 0.811 6 E CB -0.056 29.639 29.700 -0.008 0.000 0.746 6 E HN 0.241 nan 8.360 nan 0.000 0.466 7 L N 0.502 121.612 121.223 -0.188 0.000 2.027 7 L HA -0.125 4.216 4.340 0.001 0.000 0.206 7 L C 2.056 178.745 176.870 -0.302 0.000 1.074 7 L CA 1.661 56.312 54.840 -0.315 0.000 0.745 7 L CB -0.318 41.525 42.059 -0.360 0.000 0.898 7 L HN 0.135 nan 8.230 nan 0.000 0.433 8 M N -1.099 118.297 119.600 -0.339 0.000 2.073 8 M HA -0.276 4.205 4.480 0.001 0.000 0.258 8 M C 2.361 178.566 176.300 -0.159 0.000 1.070 8 M CA 2.121 57.261 55.300 -0.266 0.000 1.103 8 M CB -0.533 31.897 32.600 -0.283 0.000 1.321 8 M HN 0.326 nan 8.290 nan 0.000 0.405 9 Q N 0.913 120.637 119.800 -0.126 0.000 2.061 9 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 9 Q C 1.841 177.803 176.000 -0.065 0.000 0.984 9 Q CA 1.974 57.734 55.803 -0.071 0.000 0.846 9 Q CB -0.316 28.395 28.738 -0.046 0.000 0.902 9 Q HN 0.409 nan 8.270 nan 0.000 0.421 10 K N -0.968 119.380 120.400 -0.086 0.000 2.097 10 K HA -0.106 4.215 4.320 0.001 0.000 0.206 10 K C 1.773 178.329 176.600 -0.074 0.000 1.049 10 K CA 1.389 57.631 56.287 -0.076 0.000 0.933 10 K CB -0.010 32.427 32.500 -0.106 0.000 0.717 10 K HN 0.153 nan 8.250 nan 0.000 0.442 11 V N 1.633 121.487 119.914 -0.100 0.000 2.427 11 V HA -0.230 3.891 4.120 0.001 0.000 0.248 11 V C 2.308 178.377 176.094 -0.041 0.000 1.051 11 V CA 1.428 63.686 62.300 -0.070 0.000 1.048 11 V CB -0.324 31.453 31.823 -0.078 0.000 0.666 11 V HN 0.324 nan 8.190 nan 0.000 0.456 12 L N -0.162 121.034 121.223 -0.045 0.000 2.005 12 L HA -0.159 4.182 4.340 0.001 0.000 0.207 12 L C 2.372 179.242 176.870 0.000 0.000 1.072 12 L CA 1.706 56.534 54.840 -0.019 0.000 0.744 12 L CB -0.649 41.398 42.059 -0.019 0.000 0.895 12 L HN 0.342 nan 8.230 nan 0.000 0.433 13 D N -0.419 119.979 120.400 -0.004 0.000 2.183 13 D HA -0.128 4.513 4.640 0.001 0.000 0.203 13 D C 1.640 177.941 176.300 0.003 0.000 0.969 13 D CA 1.105 55.107 54.000 0.003 0.000 0.842 13 D CB 0.117 40.917 40.800 0.001 0.000 0.957 13 D HN 0.448 nan 8.370 nan 0.000 0.484 14 E N -0.148 120.051 120.200 -0.002 0.000 2.572 14 E HA 0.217 4.568 4.350 0.001 0.000 0.220 14 E C 0.990 177.596 176.600 0.009 0.000 0.945 14 E CA -0.237 56.166 56.400 0.005 0.000 1.070 14 E CB 1.130 30.834 29.700 0.006 0.000 1.090 14 E HN 0.010 nan 8.360 nan 0.000 0.506 15 G N 1.899 110.702 108.800 0.004 0.000 2.544 15 G HA2 0.212 4.173 3.960 0.001 0.000 0.242 15 G HA3 0.212 4.173 3.960 0.001 0.000 0.242 15 G C 0.168 175.074 174.900 0.010 0.000 1.247 15 G CA -0.041 45.065 45.100 0.010 0.000 0.840 15 G HN 0.045 nan 8.290 nan 0.000 0.578 16 T N -0.448 114.113 114.554 0.011 0.000 2.895 16 T HA 0.480 4.831 4.350 0.001 0.000 0.283 16 T C -0.022 174.676 174.700 -0.004 0.000 1.014 16 T CA -0.834 61.269 62.100 0.004 0.000 1.037 16 T CB 1.620 70.491 68.868 0.004 0.000 1.006 16 T HN 0.569 nan 8.240 nan 0.000 0.468 17 Q N 1.964 121.761 119.800 -0.006 0.000 2.311 17 Q HA 0.326 4.667 4.340 0.001 0.000 0.272 17 Q C -0.481 175.507 176.000 -0.020 0.000 1.012 17 Q CA 0.015 55.811 55.803 -0.012 0.000 0.891 17 Q CB 0.909 29.644 28.738 -0.006 0.000 1.201 17 Q HN 0.586 nan 8.270 nan 0.000 0.391 18 K N 2.129 122.509 120.400 -0.033 0.000 2.464 18 K HA 0.307 4.627 4.320 0.001 0.000 0.253 18 K C -0.825 175.749 176.600 -0.044 0.000 0.933 18 K CA -0.753 55.508 56.287 -0.043 0.000 0.801 18 K CB 1.641 34.105 32.500 -0.060 0.000 1.271 18 K HN 0.516 nan 8.250 nan 0.000 0.430 19 N N 2.050 120.731 118.700 -0.032 0.000 2.424 19 N HA 0.118 4.859 4.740 0.001 0.000 0.257 19 N C -0.983 174.511 175.510 -0.027 0.000 1.250 19 N CA 0.293 53.333 53.050 -0.017 0.000 0.946 19 N CB 0.813 39.296 38.487 -0.007 0.000 1.175 19 N HN 0.693 nan 8.380 nan 0.000 0.477 20 D N -1.513 118.886 120.400 -0.000 0.000 2.583 20 D HA 0.140 4.781 4.640 0.001 0.000 0.248 20 D C 0.595 176.923 176.300 0.047 0.000 1.209 20 D CA -0.581 53.422 54.000 0.005 0.000 0.848 20 D CB 1.744 42.531 40.800 -0.023 0.000 1.431 20 D HN 0.401 nan 8.370 nan 0.000 0.436 21 R N -0.075 120.461 120.500 0.061 0.000 2.133 21 R HA -0.227 4.113 4.340 0.001 0.000 0.245 21 R C 1.963 178.318 176.300 0.091 0.000 1.137 21 R CA 3.097 59.245 56.100 0.080 0.000 0.947 21 R CB -0.919 29.442 30.300 0.102 0.000 0.865 21 R HN 0.682 nan 8.270 nan 0.000 0.437 22 T N -3.117 111.507 114.554 0.116 0.000 3.007 22 T HA 0.052 4.402 4.350 0.001 0.000 0.270 22 T C 1.406 176.147 174.700 0.068 0.000 1.107 22 T CA 1.177 63.337 62.100 0.100 0.000 1.118 22 T CB -0.139 68.787 68.868 0.098 0.000 0.889 22 T HN 0.611 nan 8.240 nan 0.000 0.506 23 G N -0.016 108.825 108.800 0.068 0.000 2.159 23 G HA2 -0.300 3.661 3.960 0.001 0.000 0.256 23 G HA3 -0.300 3.661 3.960 0.001 0.000 0.256 23 G C 0.853 175.782 174.900 0.048 0.000 0.977 23 G CA 0.696 45.823 45.100 0.046 0.000 0.652 23 G HN 0.579 nan 8.290 nan 0.000 0.531 24 T N -0.058 114.544 114.554 0.080 0.000 2.894 24 T HA 0.439 4.789 4.350 0.001 0.000 0.258 24 T C 1.587 176.347 174.700 0.100 0.000 1.043 24 T CA 1.722 63.876 62.100 0.091 0.000 1.141 24 T CB -0.051 68.879 68.868 0.103 0.000 0.873 24 T HN 2.197 nan 8.240 nan 0.000 0.449 25 G N 1.497 110.356 108.800 0.098 0.000 2.907 25 G HA2 0.184 4.144 3.960 0.001 0.000 0.686 25 G HA3 0.184 4.144 3.960 0.001 0.000 0.686 25 G C -0.250 174.653 174.900 0.005 0.000 1.115 25 G CA -0.526 44.593 45.100 0.033 0.000 0.760 25 G HN 0.793 nan 8.290 nan 0.000 0.620 26 T N -0.963 113.547 114.554 -0.073 0.000 2.812 26 T HA 0.792 5.143 4.350 0.001 0.000 0.294 26 T C -0.422 174.236 174.700 -0.069 0.000 1.159 26 T CA -1.036 60.984 62.100 -0.134 0.000 1.008 26 T CB 2.004 70.673 68.868 -0.332 0.000 1.289 26 T HN 1.086 nan 8.240 nan 0.000 0.514 27 L N 1.931 123.126 121.223 -0.047 0.000 2.287 27 L HA 0.695 5.036 4.340 0.001 0.000 0.287 27 L C -0.087 176.786 176.870 0.005 0.000 1.022 27 L CA -0.714 54.117 54.840 -0.015 0.000 0.814 27 L CB 1.717 43.772 42.059 -0.007 0.000 1.217 27 L HN 0.907 nan 8.230 nan 0.000 0.420 28 S N 4.635 120.344 115.700 0.015 0.000 2.536 28 S HA 0.795 5.266 4.470 0.001 0.000 0.287 28 S C -0.749 173.892 174.600 0.068 0.000 1.101 28 S CA -0.634 57.599 58.200 0.054 0.000 0.950 28 S CB 1.534 64.752 63.200 0.031 0.000 1.056 28 S HN 0.493 nan 8.310 nan 0.000 0.481 29 I N 0.804 121.435 120.570 0.100 0.000 2.785 29 I HA 0.789 4.960 4.170 0.001 0.000 0.302 29 I C -1.540 174.710 176.117 0.220 0.000 1.069 29 I CA -1.065 60.305 61.300 0.117 0.000 1.045 29 I CB 1.807 39.842 38.000 0.057 0.000 1.236 29 I HN 0.559 nan 8.210 nan 0.000 0.429 30 F N 3.837 123.807 119.950 0.033 0.000 2.449 30 F HA 0.773 5.301 4.527 0.001 0.000 0.342 30 F C 0.400 176.221 175.800 0.036 0.000 1.127 30 F CA -0.435 57.584 58.000 0.032 0.000 0.975 30 F CB 1.142 40.155 39.000 0.022 0.000 1.146 30 F HN 0.968 nan 8.300 nan 0.000 0.444 31 G N 5.398 113.912 108.800 -0.476 0.000 3.421 31 G HA2 -0.069 3.892 3.960 0.001 0.000 0.656 31 G HA3 -0.069 3.892 3.960 0.001 0.000 0.656 31 G C -1.412 173.434 174.900 -0.089 0.000 1.007 31 G CA -0.330 44.514 45.100 -0.427 0.000 0.811 31 G HN 1.143 nan 8.290 nan 0.000 0.433 32 H N 1.578 120.523 119.070 -0.208 0.000 3.038 32 H HA 0.651 5.208 4.556 0.001 0.000 0.362 32 H C -0.962 174.314 175.328 -0.087 0.000 1.167 32 H CA -0.545 55.464 56.048 -0.066 0.000 1.197 32 H CB 2.375 32.207 29.762 0.117 0.000 1.840 32 H HN 0.698 nan 8.280 nan 0.000 0.540 33 Q N 4.927 124.322 119.800 -0.675 0.000 2.331 33 Q HA 0.510 4.851 4.340 0.001 0.000 0.272 33 Q C -1.449 174.317 176.000 -0.389 0.000 1.062 33 Q CA -0.863 54.710 55.803 -0.383 0.000 0.806 33 Q CB 2.245 30.799 28.738 -0.307 0.000 1.312 33 Q HN 0.660 nan 8.270 nan 0.000 0.431 34 M N 1.362 120.883 119.600 -0.131 0.000 2.593 34 M HA 0.670 5.151 4.480 0.001 0.000 0.290 34 M C -1.446 174.682 176.300 -0.286 0.000 1.244 34 M CA -1.041 54.136 55.300 -0.205 0.000 0.857 34 M CB 2.776 35.293 32.600 -0.139 0.000 1.738 34 M HN 0.530 nan 8.290 nan 0.000 0.461 35 R N 1.454 121.679 120.500 -0.457 0.000 2.628 35 R HA 0.738 5.079 4.340 0.001 0.000 0.288 35 R C -2.315 173.649 176.300 -0.560 0.000 0.980 35 R CA -0.416 55.464 56.100 -0.366 0.000 0.891 35 R CB 1.840 32.008 30.300 -0.220 0.000 1.188 35 R HN 0.785 nan 8.270 nan 0.000 0.450 36 F N 2.455 122.414 119.950 0.015 0.000 2.460 36 F HA 0.324 4.851 4.527 0.001 0.000 0.341 36 F C 0.274 176.123 175.800 0.083 0.000 1.130 36 F CA -0.744 57.297 58.000 0.068 0.000 0.962 36 F CB 1.709 40.784 39.000 0.125 0.000 1.171 36 F HN 0.478 nan 8.300 nan 0.000 0.436 37 N N 3.972 122.790 118.700 0.197 0.000 2.411 37 N HA 0.211 4.952 4.740 0.001 0.000 0.259 37 N C 0.798 176.420 175.510 0.187 0.000 1.103 37 N CA -0.315 52.828 53.050 0.155 0.000 0.954 37 N CB 0.779 39.327 38.487 0.101 0.000 1.085 37 N HN 0.753 nan 8.380 nan 0.000 0.485 38 L N 2.649 123.980 121.223 0.181 0.000 2.465 38 L HA -0.111 4.230 4.340 0.001 0.000 0.224 38 L C 1.956 178.939 176.870 0.188 0.000 1.145 38 L CA 0.643 55.598 54.840 0.191 0.000 0.834 38 L CB -0.252 41.893 42.059 0.144 0.000 0.944 38 L HN 0.719 nan 8.230 nan 0.000 0.451 39 Q N -0.392 119.492 119.800 0.139 0.000 2.435 39 Q HA -0.118 4.223 4.340 0.001 0.000 0.207 39 Q C 0.875 176.946 176.000 0.118 0.000 0.956 39 Q CA 0.749 56.625 55.803 0.122 0.000 0.917 39 Q CB 0.128 28.919 28.738 0.089 0.000 0.997 39 Q HN 0.488 nan 8.270 nan 0.000 0.497 40 D N -0.078 120.397 120.400 0.124 0.000 2.305 40 D HA 0.127 4.768 4.640 0.001 0.000 0.206 40 D C 0.677 177.050 176.300 0.121 0.000 0.974 40 D CA 0.832 54.898 54.000 0.110 0.000 0.871 40 D CB 0.731 41.597 40.800 0.110 0.000 0.947 40 D HN 0.271 nan 8.370 nan 0.000 0.516 41 G N -0.485 108.405 108.800 0.149 0.000 2.350 41 G HA2 0.115 4.076 3.960 0.001 0.000 0.304 41 G HA3 0.115 4.076 3.960 0.001 0.000 0.304 41 G C -1.716 173.294 174.900 0.185 0.000 1.421 41 G CA -1.137 44.056 45.100 0.155 0.000 0.934 41 G HN -0.027 nan 8.290 nan 0.000 0.632 42 F N 3.245 123.193 119.950 -0.004 0.000 2.445 42 F HA 0.542 5.070 4.527 0.001 0.000 0.359 42 F C -1.373 174.369 175.800 -0.097 0.000 1.101 42 F CA -2.405 55.550 58.000 -0.075 0.000 1.177 42 F CB 1.467 40.361 39.000 -0.178 0.000 1.110 42 F HN 0.164 nan 8.300 nan 0.000 0.522 43 P HA 0.084 nan 4.420 nan 0.000 0.244 43 P C -0.965 175.925 177.300 -0.683 0.000 1.769 43 P CA -0.033 62.730 63.100 -0.561 0.000 1.102 43 P CB 0.409 31.688 31.700 -0.702 0.000 1.937 44 L N 4.320 125.288 121.223 -0.426 0.000 2.287 44 L HA 0.268 4.609 4.340 0.001 0.000 0.287 44 L C -0.086 176.678 176.870 -0.176 0.000 1.022 44 L CA -0.805 53.826 54.840 -0.348 0.000 0.814 44 L CB 1.784 43.646 42.059 -0.327 0.000 1.217 44 L HN -0.078 nan 8.230 nan 0.000 0.420 45 V N 4.385 124.169 119.914 -0.215 0.000 2.644 45 V HA 0.007 4.128 4.120 0.001 0.000 0.305 45 V C 1.484 177.643 176.094 0.108 0.000 1.053 45 V CA 1.212 63.423 62.300 -0.148 0.000 1.186 45 V CB 0.790 32.397 31.823 -0.361 0.000 0.895 45 V HN 1.025 nan 8.190 nan 0.000 0.490 46 T N -0.789 113.844 114.554 0.131 0.000 2.990 46 T HA -0.060 4.291 4.350 0.001 0.000 0.249 46 T C 1.472 176.287 174.700 0.191 0.000 1.039 46 T CA 0.553 62.757 62.100 0.174 0.000 1.036 46 T CB -0.083 68.875 68.868 0.151 0.000 0.994 46 T HN 0.761 nan 8.240 nan 0.000 0.489 47 T N 0.387 115.023 114.554 0.137 0.000 3.160 47 T HA 0.191 4.542 4.350 0.001 0.000 0.257 47 T C 0.420 175.159 174.700 0.064 0.000 1.147 47 T CA -0.069 62.082 62.100 0.084 0.000 1.064 47 T CB -0.609 68.262 68.868 0.005 0.000 0.949 47 T HN 0.814 nan 8.240 nan 0.000 0.526 48 K N -0.058 120.388 120.400 0.076 0.000 2.542 48 K HA 0.457 4.777 4.320 0.001 0.000 0.259 48 K C -1.106 175.543 176.600 0.083 0.000 0.932 48 K CA -1.176 55.151 56.287 0.065 0.000 0.820 48 K CB 1.711 34.219 32.500 0.013 0.000 1.345 48 K HN -0.023 nan 8.250 nan 0.000 0.432 49 R N 2.343 122.895 120.500 0.086 0.000 2.370 49 R HA 0.190 4.531 4.340 0.001 0.000 0.309 49 R C -1.041 175.369 176.300 0.183 0.000 1.059 49 R CA -0.270 55.905 56.100 0.124 0.000 0.981 49 R CB 0.246 30.594 30.300 0.080 0.000 0.972 49 R HN 0.703 nan 8.270 nan 0.000 0.437 50 C N 4.014 123.469 119.300 0.258 0.000 2.350 50 C HA 0.197 4.658 4.460 0.001 0.000 0.348 50 C C 0.462 175.537 174.990 0.141 0.000 1.260 50 C CA -0.599 58.503 59.018 0.139 0.000 1.966 50 C CB 0.671 28.386 27.740 -0.043 0.000 2.380 50 C HN 0.773 nan 8.230 nan 0.000 0.535 51 H N 3.268 122.353 119.070 0.026 0.000 3.224 51 H HA 0.104 4.660 4.556 0.001 0.000 0.265 51 H C 0.796 176.047 175.328 -0.129 0.000 1.461 51 H CA -0.063 55.995 56.048 0.017 0.000 1.509 51 H CB 0.307 30.149 29.762 0.134 0.000 1.686 51 H HN 0.692 nan 8.280 nan 0.000 0.514 52 L N 3.739 124.787 121.223 -0.291 0.000 2.079 52 L HA -0.222 4.119 4.340 0.001 0.000 0.210 52 L C 2.910 179.628 176.870 -0.253 0.000 1.081 52 L CA 1.322 55.974 54.840 -0.313 0.000 0.752 52 L CB -0.297 41.618 42.059 -0.241 0.000 0.896 52 L HN 0.534 nan 8.230 nan 0.000 0.433 53 R N -0.535 119.772 120.500 -0.321 0.000 2.103 53 R HA -0.203 4.137 4.340 0.001 0.000 0.242 53 R C 2.335 178.586 176.300 -0.081 0.000 1.142 53 R CA 2.029 58.060 56.100 -0.114 0.000 0.960 53 R CB -0.199 29.895 30.300 -0.343 0.000 0.858 53 R HN 0.263 nan 8.270 nan 0.000 0.439 54 S N 0.463 116.064 115.700 -0.165 0.000 2.368 54 S HA -0.073 4.398 4.470 0.001 0.000 0.224 54 S C 1.892 176.504 174.600 0.020 0.000 1.029 54 S CA 1.334 59.620 58.200 0.143 0.000 0.988 54 S CB -0.146 63.367 63.200 0.522 0.000 0.838 54 S HN 0.300 nan 8.310 nan 0.000 0.462 55 I N 1.421 121.811 120.570 -0.300 0.000 2.142 55 I HA -0.199 3.972 4.170 0.001 0.000 0.240 55 I C 2.053 178.039 176.117 -0.219 0.000 1.078 55 I CA 1.244 62.318 61.300 -0.377 0.000 1.343 55 I CB -0.479 37.158 38.000 -0.605 0.000 1.046 55 I HN 0.248 nan 8.210 nan 0.000 0.405 56 I N -0.012 120.431 120.570 -0.211 0.000 2.142 56 I HA -0.327 3.844 4.170 0.001 0.000 0.240 56 I C 2.678 178.723 176.117 -0.120 0.000 1.078 56 I CA 1.490 62.649 61.300 -0.234 0.000 1.343 56 I CB -0.852 37.004 38.000 -0.239 0.000 1.046 56 I HN 0.313 nan 8.210 nan 0.000 0.405 57 H N 0.400 119.526 119.070 0.093 0.000 2.387 57 H HA -0.171 4.385 4.556 0.001 0.000 0.299 57 H C 2.123 177.541 175.328 0.151 0.000 1.090 57 H CA 1.531 57.682 56.048 0.172 0.000 1.332 57 H CB -0.173 29.616 29.762 0.046 0.000 1.386 57 H HN 0.470 nan 8.280 nan 0.000 0.516 58 E N 0.602 120.868 120.200 0.110 0.000 2.077 58 E HA -0.147 4.203 4.350 0.001 0.000 0.193 58 E C 2.248 178.634 176.600 -0.357 0.000 0.989 58 E CA 0.614 56.976 56.400 -0.063 0.000 0.800 58 E CB 0.002 29.673 29.700 -0.048 0.000 0.746 58 E HN 0.174 nan 8.360 nan 0.000 0.452 59 L N 1.083 122.161 121.223 -0.242 0.000 2.017 59 L HA -0.169 4.171 4.340 0.001 0.000 0.208 59 L C 2.239 179.127 176.870 0.031 0.000 1.073 59 L CA 1.556 56.306 54.840 -0.149 0.000 0.745 59 L CB -0.448 41.538 42.059 -0.120 0.000 0.894 59 L HN 0.213 nan 8.230 nan 0.000 0.432 60 L N -2.052 119.226 121.223 0.092 0.000 2.083 60 L HA -0.237 4.104 4.340 0.001 0.000 0.209 60 L C 2.394 179.336 176.870 0.121 0.000 1.083 60 L CA 1.565 56.510 54.840 0.174 0.000 0.752 60 L CB -0.822 41.392 42.059 0.259 0.000 0.899 60 L HN 0.542 nan 8.230 nan 0.000 0.433 61 W N 0.862 122.085 121.300 -0.128 0.000 2.355 61 W HA -0.214 4.447 4.660 0.001 0.000 0.309 61 W C 2.259 178.733 176.519 -0.074 0.000 1.206 61 W CA 1.221 58.425 57.345 -0.234 0.000 1.284 61 W CB -0.355 29.047 29.460 -0.097 0.000 1.145 61 W HN -0.028 nan 8.180 nan 0.000 0.502 62 F N 0.678 120.564 119.950 -0.106 0.000 2.095 62 F HA -0.202 4.326 4.527 0.001 0.000 0.298 62 F C 2.328 178.065 175.800 -0.105 0.000 1.104 62 F CA 1.417 59.182 58.000 -0.392 0.000 1.232 62 F CB -1.630 37.016 39.000 -0.591 0.000 0.987 62 F HN -0.126 nan 8.300 nan 0.000 0.475 63 L N -0.660 120.755 121.223 0.320 0.000 2.191 63 L HA -0.209 4.132 4.340 0.001 0.000 0.212 63 L C 2.224 179.280 176.870 0.311 0.000 1.103 63 L CA 1.080 56.181 54.840 0.436 0.000 0.769 63 L CB -0.649 41.674 42.059 0.440 0.000 0.908 63 L HN 0.240 nan 8.230 nan 0.000 0.438 64 Q N -0.330 119.538 119.800 0.112 0.000 2.378 64 Q HA 0.020 4.361 4.340 0.001 0.000 0.205 64 Q C 1.340 177.295 176.000 -0.075 0.000 0.954 64 Q CA 0.636 56.438 55.803 -0.002 0.000 0.901 64 Q CB 0.290 28.972 28.738 -0.093 0.000 0.981 64 Q HN 0.596 nan 8.270 nan 0.000 0.483 65 G N 1.773 110.516 108.800 -0.095 0.000 2.132 65 G HA2 -0.211 3.750 3.960 0.001 0.000 0.228 65 G HA3 -0.211 3.750 3.960 0.001 0.000 0.228 65 G C -0.512 174.250 174.900 -0.230 0.000 1.000 65 G CA 0.159 45.179 45.100 -0.132 0.000 0.693 65 G HN 0.292 nan 8.290 nan 0.000 0.515 66 D N 0.044 120.231 120.400 -0.355 0.000 2.210 66 D HA 0.641 5.281 4.640 0.001 0.000 0.249 66 D C 1.545 177.466 176.300 -0.632 0.000 1.062 66 D CA 0.558 54.333 54.000 -0.374 0.000 0.891 66 D CB 1.178 41.829 40.800 -0.248 0.000 1.186 66 D HN 0.332 nan 8.370 nan 0.000 0.432 67 T N -0.343 114.052 114.554 -0.265 0.000 3.144 67 T HA 0.171 4.522 4.350 0.001 0.000 0.290 67 T C 0.309 175.107 174.700 0.163 0.000 0.966 67 T CA -0.641 61.347 62.100 -0.186 0.000 0.907 67 T CB -0.154 68.583 68.868 -0.219 0.000 1.152 67 T HN 0.249 nan 8.240 nan 0.000 0.532 68 N N 2.053 120.920 118.700 0.278 0.000 2.421 68 N HA 0.289 5.029 4.740 0.001 0.000 0.285 68 N C 1.115 176.831 175.510 0.343 0.000 1.027 68 N CA -0.520 52.681 53.050 0.252 0.000 0.918 68 N CB 1.689 40.262 38.487 0.144 0.000 1.152 68 N HN 0.485 nan 8.380 nan 0.000 0.485 69 I N 1.128 121.764 120.570 0.111 0.000 3.444 69 I HA 0.073 4.244 4.170 0.001 0.000 0.287 69 I C 1.596 177.526 176.117 -0.310 0.000 1.302 69 I CA 0.216 61.401 61.300 -0.191 0.000 1.368 69 I CB -0.114 37.704 38.000 -0.303 0.000 1.048 69 I HN 0.363 nan 8.210 nan 0.000 0.487 70 A N 2.059 124.837 122.820 -0.070 0.000 1.873 70 A HA -0.305 4.016 4.320 0.001 0.000 0.218 70 A C 2.313 179.911 177.584 0.023 0.000 1.193 70 A CA 2.129 54.164 52.037 -0.002 0.000 0.629 70 A CB -1.293 17.754 19.000 0.080 0.000 0.826 70 A HN 0.707 nan 8.150 nan 0.000 0.447 71 Y N 0.614 120.899 120.300 -0.024 0.000 2.207 71 Y HA -0.189 4.362 4.550 0.001 0.000 0.287 71 Y C 1.896 177.711 175.900 -0.142 0.000 1.156 71 Y CA 1.797 59.886 58.100 -0.019 0.000 1.182 71 Y CB -0.265 38.266 38.460 0.117 0.000 0.979 71 Y HN 0.234 nan 8.280 nan 0.000 0.521 72 L N -0.953 120.083 121.223 -0.311 0.000 1.994 72 L HA -0.257 4.084 4.340 0.001 0.000 0.208 72 L C 2.527 179.254 176.870 -0.239 0.000 1.071 72 L CA 1.551 56.144 54.840 -0.412 0.000 0.745 72 L CB -0.934 40.834 42.059 -0.484 0.000 0.892 72 L HN 0.264 nan 8.230 nan 0.000 0.431 73 H N 0.300 119.240 119.070 -0.216 0.000 2.319 73 H HA -0.172 4.385 4.556 0.001 0.000 0.299 73 H C 2.206 177.416 175.328 -0.196 0.000 1.092 73 H CA 1.317 57.269 56.048 -0.159 0.000 1.302 73 H CB -0.260 29.451 29.762 -0.086 0.000 1.373 73 H HN 0.361 nan 8.280 nan 0.000 0.497 74 E N 0.077 120.229 120.200 -0.080 0.000 2.171 74 E HA -0.183 4.168 4.350 0.001 0.000 0.197 74 E C 0.997 177.438 176.600 -0.265 0.000 0.997 74 E CA 1.373 57.680 56.400 -0.156 0.000 0.810 74 E CB -0.132 29.456 29.700 -0.185 0.000 0.738 74 E HN 0.557 nan 8.360 nan 0.000 0.467 75 N N 0.345 118.792 118.700 -0.422 0.000 2.268 75 N HA 0.056 4.796 4.740 0.001 0.000 0.204 75 N C -0.778 174.502 175.510 -0.383 0.000 1.124 75 N CA -0.108 52.604 53.050 -0.562 0.000 0.838 75 N CB 0.562 38.360 38.487 -1.148 0.000 0.994 75 N HN 0.027 nan 8.380 nan 0.000 0.489 76 N N 0.067 118.637 118.700 -0.216 0.000 2.740 76 N HA -0.145 4.596 4.740 0.001 0.000 0.248 76 N C -1.335 174.148 175.510 -0.046 0.000 1.062 76 N CA 0.491 53.473 53.050 -0.114 0.000 0.704 76 N CB -1.269 37.161 38.487 -0.095 0.000 0.968 76 N HN 0.010 nan 8.380 nan 0.000 0.547 77 V N 0.957 120.847 119.914 -0.040 0.000 2.378 77 V HA 0.412 4.533 4.120 0.001 0.000 0.288 77 V C 1.179 177.334 176.094 0.101 0.000 1.016 77 V CA 0.017 62.340 62.300 0.038 0.000 0.840 77 V CB 1.746 33.554 31.823 -0.025 0.000 0.994 77 V HN 0.421 nan 8.190 nan 0.000 0.431 78 T N 0.581 115.200 114.554 0.109 0.000 3.252 78 T HA 0.186 4.537 4.350 0.001 0.000 0.286 78 T C 1.214 175.991 174.700 0.128 0.000 1.013 78 T CA 0.208 62.398 62.100 0.151 0.000 0.914 78 T CB -0.343 68.561 68.868 0.060 0.000 1.131 78 T HN 0.593 nan 8.240 nan 0.000 0.529 79 I N -3.711 116.923 120.570 0.107 0.000 2.830 79 I HA 0.304 4.475 4.170 0.001 0.000 0.263 79 I C 1.419 177.558 176.117 0.036 0.000 1.230 79 I CA 0.411 61.728 61.300 0.029 0.000 1.480 79 I CB -0.348 37.633 38.000 -0.031 0.000 1.095 79 I HN 0.195 nan 8.210 nan 0.000 0.455 80 W N 1.395 122.818 121.300 0.205 0.000 3.220 80 W HA 0.187 4.848 4.660 0.002 0.000 0.328 80 W C 1.532 178.246 176.519 0.326 0.000 1.205 80 W CA -0.374 57.177 57.345 0.343 0.000 1.773 80 W CB 0.197 29.752 29.460 0.158 0.000 1.086 80 W HN 0.052 nan 8.180 nan 0.000 0.622 81 D N 0.803 121.403 120.400 0.333 0.000 2.104 81 D HA -0.215 4.426 4.640 0.001 0.000 0.194 81 D C 1.503 177.812 176.300 0.014 0.000 0.994 81 D CA 1.582 55.694 54.000 0.187 0.000 0.830 81 D CB -0.223 40.650 40.800 0.121 0.000 0.959 81 D HN 0.183 nan 8.370 nan 0.000 0.452 82 E N -0.765 119.255 120.200 -0.300 0.000 2.333 82 E HA -0.115 4.236 4.350 0.001 0.000 0.198 82 E C 1.511 177.670 176.600 -0.735 0.000 1.007 82 E CA 0.582 56.538 56.400 -0.739 0.000 0.845 82 E CB -0.072 28.817 29.700 -1.352 0.000 0.766 82 E HN 0.513 nan 8.360 nan 0.000 0.507 83 W N -0.180 121.235 121.300 0.191 0.000 3.058 83 W HA 0.464 5.125 4.660 0.001 0.000 0.306 83 W C 0.570 177.213 176.519 0.207 0.000 1.188 83 W CA -0.305 57.176 57.345 0.228 0.000 1.651 83 W CB -0.057 29.623 29.460 0.367 0.000 1.051 83 W HN -0.089 nan 8.180 nan 0.000 0.592 84 A N 2.423 125.440 122.820 0.329 0.000 2.407 84 A HA 0.204 4.525 4.320 0.001 0.000 0.248 84 A C 0.428 178.097 177.584 0.141 0.000 1.082 84 A CA -0.001 52.175 52.037 0.232 0.000 0.785 84 A CB 0.157 19.281 19.000 0.208 0.000 1.020 84 A HN 0.183 nan 8.150 nan 0.000 0.489 85 D N 0.949 121.418 120.400 0.115 0.000 2.376 85 D HA 0.119 4.759 4.640 0.001 0.000 0.268 85 D C 0.598 176.936 176.300 0.065 0.000 1.252 85 D CA 0.023 54.069 54.000 0.078 0.000 1.041 85 D CB 0.020 40.858 40.800 0.063 0.000 1.109 85 D HN 0.440 nan 8.370 nan 0.000 0.552 86 E N -1.038 119.191 120.200 0.048 0.000 2.110 86 E HA -0.128 4.223 4.350 0.001 0.000 0.193 86 E C 1.313 177.940 176.600 0.045 0.000 0.988 86 E CA 1.412 57.836 56.400 0.040 0.000 0.804 86 E CB -0.444 29.274 29.700 0.029 0.000 0.745 86 E HN 0.538 nan 8.360 nan 0.000 0.458 87 N N -1.055 117.673 118.700 0.047 0.000 2.336 87 N HA 0.164 4.905 4.740 0.001 0.000 0.189 87 N C 0.566 176.112 175.510 0.060 0.000 1.113 87 N CA 0.435 53.514 53.050 0.048 0.000 0.858 87 N CB 0.997 39.508 38.487 0.040 0.000 0.970 87 N HN 0.218 nan 8.380 nan 0.000 0.471 88 G N 0.512 109.355 108.800 0.070 0.000 2.132 88 G HA2 -0.219 3.742 3.960 0.001 0.000 0.234 88 G HA3 -0.219 3.742 3.960 0.001 0.000 0.234 88 G C -0.780 174.174 174.900 0.090 0.000 0.989 88 G CA -0.341 44.804 45.100 0.075 0.000 0.676 88 G HN 0.243 nan 8.290 nan 0.000 0.522 89 D N -0.392 120.060 120.400 0.086 0.000 2.210 89 D HA 0.552 5.193 4.640 0.001 0.000 0.249 89 D C 1.483 177.844 176.300 0.101 0.000 1.062 89 D CA -0.339 53.710 54.000 0.082 0.000 0.891 89 D CB 1.446 42.276 40.800 0.051 0.000 1.186 89 D HN 0.121 nan 8.370 nan 0.000 0.432 90 L N 1.071 122.345 121.223 0.086 0.000 2.731 90 L HA 0.266 4.607 4.340 0.001 0.000 0.240 90 L C 1.221 178.093 176.870 0.002 0.000 1.120 90 L CA 0.084 54.973 54.840 0.081 0.000 0.913 90 L CB 0.126 42.217 42.059 0.053 0.000 1.213 90 L HN 0.637 nan 8.230 nan 0.000 0.515 91 G N 1.364 110.149 108.800 -0.026 0.000 2.698 91 G HA2 -0.175 3.786 3.960 0.001 0.000 0.225 91 G HA3 -0.175 3.786 3.960 0.001 0.000 0.225 91 G C -2.559 172.263 174.900 -0.130 0.000 1.345 91 G CA -0.531 44.528 45.100 -0.068 0.000 0.871 91 G HN -0.019 nan 8.290 nan 0.000 0.540 92 P HA 0.322 nan 4.420 nan 0.000 0.225 92 P C 1.052 178.191 177.300 -0.267 0.000 1.768 92 P CA 0.550 63.532 63.100 -0.196 0.000 0.943 92 P CB -0.396 31.198 31.700 -0.176 0.000 1.936 93 V N -1.527 118.198 119.914 -0.315 0.000 3.751 93 V HA 0.017 4.138 4.120 0.001 0.000 0.279 93 V C 1.564 177.353 176.094 -0.508 0.000 1.010 93 V CA -0.191 61.822 62.300 -0.478 0.000 1.015 93 V CB -1.099 30.428 31.823 -0.494 0.000 1.240 93 V HN 0.087 nan 8.190 nan 0.000 0.438 94 Y N 1.459 121.454 120.300 -0.507 0.000 1.949 94 Y HA -0.315 4.235 4.550 0.001 0.000 0.232 94 Y C 2.777 178.174 175.900 -0.838 0.000 1.205 94 Y CA 2.954 60.568 58.100 -0.810 0.000 1.037 94 Y CB -1.867 35.740 38.460 -1.422 0.000 0.849 94 Y HN 0.776 nan 8.280 nan 0.000 0.517 95 G N -0.644 107.803 108.800 -0.588 0.000 2.505 95 G HA2 -0.403 3.558 3.960 0.001 0.000 0.220 95 G HA3 -0.403 3.558 3.960 0.001 0.000 0.220 95 G C 1.595 176.383 174.900 -0.186 0.000 1.145 95 G CA 1.664 46.517 45.100 -0.412 0.000 0.761 95 G HN 0.427 nan 8.290 nan 0.000 0.571 96 K N 0.085 120.362 120.400 -0.205 0.000 2.097 96 K HA -0.055 4.266 4.320 0.001 0.000 0.205 96 K C 2.467 179.084 176.600 0.027 0.000 1.050 96 K CA 1.374 57.602 56.287 -0.099 0.000 0.938 96 K CB -0.215 32.200 32.500 -0.142 0.000 0.718 96 K HN 0.231 nan 8.250 nan 0.000 0.442 97 Q N -0.607 119.233 119.800 0.068 0.000 2.123 97 Q HA -0.077 4.264 4.340 0.001 0.000 0.199 97 Q C 1.930 178.222 176.000 0.486 0.000 0.966 97 Q CA 1.209 57.179 55.803 0.279 0.000 0.845 97 Q CB -0.465 28.447 28.738 0.289 0.000 0.907 97 Q HN 0.420 nan 8.270 nan 0.000 0.439 98 W N 1.369 122.764 121.300 0.158 0.000 2.355 98 W HA -0.075 4.585 4.660 0.001 0.000 0.309 98 W C 2.028 178.637 176.519 0.150 0.000 1.206 98 W CA 0.747 58.199 57.345 0.178 0.000 1.284 98 W CB -0.285 29.299 29.460 0.208 0.000 1.145 98 W HN 0.122 nan 8.180 nan 0.000 0.502 99 R N -0.934 119.768 120.500 0.337 0.000 2.265 99 R HA 0.333 4.674 4.340 0.001 0.000 0.194 99 R C 0.332 176.712 176.300 0.133 0.000 0.931 99 R CA 0.839 57.051 56.100 0.187 0.000 1.032 99 R CB -0.238 30.108 30.300 0.076 0.000 0.980 99 R HN 0.009 nan 8.270 nan 0.000 0.497 100 A N 0.406 123.327 122.820 0.169 0.000 3.399 100 A HA 0.119 4.440 4.320 0.001 0.000 0.262 100 A C -1.231 176.550 177.584 0.329 0.000 1.145 100 A CA -0.700 51.455 52.037 0.196 0.000 0.916 100 A CB -0.143 18.853 19.000 -0.007 0.000 1.360 100 A HN 0.300 nan 8.150 nan 0.000 0.628 101 W N 3.580 124.963 121.300 0.138 0.000 2.381 101 W HA 0.354 5.014 4.660 0.001 0.000 0.321 101 W C -3.012 173.566 176.519 0.099 0.000 1.407 101 W CA -1.751 55.655 57.345 0.102 0.000 1.274 101 W CB 0.744 30.245 29.460 0.069 0.000 1.310 101 W HN 0.308 nan 8.180 nan 0.000 0.551 102 P HA 0.097 nan 4.420 nan 0.000 0.280 102 P C -0.136 177.177 177.300 0.021 0.000 1.244 102 P CA 0.222 63.308 63.100 -0.024 0.000 0.784 102 P CB 1.055 32.732 31.700 -0.037 0.000 0.913 103 T N 0.299 114.854 114.554 0.002 0.000 2.943 103 T HA 0.435 4.786 4.350 0.001 0.000 0.284 103 T C -1.826 172.877 174.700 0.006 0.000 1.015 103 T CA -2.165 59.986 62.100 0.085 0.000 1.042 103 T CB 0.643 69.549 68.868 0.064 0.000 1.055 103 T HN 0.057 nan 8.240 nan 0.000 0.500 104 P HA -0.102 nan 4.420 nan 0.000 0.215 104 P C 0.815 178.111 177.300 -0.006 0.000 1.157 104 P CA 1.354 64.463 63.100 0.014 0.000 0.874 104 P CB -0.249 31.471 31.700 0.033 0.000 0.790 105 D N -1.554 118.843 120.400 -0.005 0.000 2.348 105 D HA 0.126 4.766 4.640 0.001 0.000 0.248 105 D C 1.122 177.401 176.300 -0.036 0.000 1.142 105 D CA 0.518 54.509 54.000 -0.015 0.000 0.904 105 D CB -1.345 39.451 40.800 -0.007 0.000 0.901 105 D HN 0.253 nan 8.370 nan 0.000 0.523 106 G N -0.119 108.643 108.800 -0.063 0.000 2.176 106 G HA2 -0.350 3.611 3.960 0.001 0.000 0.252 106 G HA3 -0.350 3.611 3.960 0.001 0.000 0.252 106 G C 0.214 175.007 174.900 -0.178 0.000 1.024 106 G CA 0.027 45.066 45.100 -0.102 0.000 0.755 106 G HN 0.490 nan 8.290 nan 0.000 0.507 107 R N -0.728 119.644 120.500 -0.214 0.000 2.700 107 R HA 0.693 5.033 4.340 0.001 0.000 0.253 107 R C -0.455 175.553 176.300 -0.487 0.000 1.091 107 R CA -0.831 55.138 56.100 -0.219 0.000 1.104 107 R CB 0.903 31.162 30.300 -0.070 0.000 1.202 107 R HN 0.367 nan 8.270 nan 0.000 0.532 108 H N 0.935 120.045 119.070 0.067 0.000 2.609 108 H HA 0.363 4.920 4.556 0.001 0.000 0.344 108 H C -0.602 174.778 175.328 0.087 0.000 1.040 108 H CA -0.470 55.630 56.048 0.087 0.000 1.216 108 H CB 1.542 31.337 29.762 0.056 0.000 1.529 108 H HN 0.311 nan 8.280 nan 0.000 0.519 109 I N 2.430 123.134 120.570 0.224 0.000 2.354 109 I HA 0.040 4.210 4.170 0.001 0.000 0.292 109 I C 0.184 176.396 176.117 0.157 0.000 0.989 109 I CA -0.556 60.825 61.300 0.136 0.000 1.188 109 I CB 1.534 39.553 38.000 0.032 0.000 1.342 109 I HN 0.421 nan 8.210 nan 0.000 0.457 110 D N 6.064 126.529 120.400 0.109 0.000 2.456 110 D HA 0.151 4.791 4.640 0.001 0.000 0.219 110 D C 0.677 177.033 176.300 0.094 0.000 1.126 110 D CA -0.077 53.992 54.000 0.115 0.000 0.890 110 D CB 1.102 41.953 40.800 0.084 0.000 1.025 110 D HN 0.504 nan 8.370 nan 0.000 0.511 111 Q N 2.813 122.669 119.800 0.094 0.000 2.230 111 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 111 Q C 1.711 177.725 176.000 0.023 0.000 0.963 111 Q CA 0.552 56.357 55.803 0.004 0.000 0.866 111 Q CB 0.590 29.295 28.738 -0.056 0.000 0.931 111 Q HN 0.608 nan 8.270 nan 0.000 0.452 112 I N 0.311 120.958 120.570 0.128 0.000 2.252 112 I HA -0.211 3.959 4.170 0.001 0.000 0.245 112 I C 2.090 178.297 176.117 0.149 0.000 1.102 112 I CA 1.473 62.874 61.300 0.169 0.000 1.385 112 I CB -1.097 37.123 38.000 0.368 0.000 1.064 112 I HN 0.179 nan 8.210 nan 0.000 0.414 113 T N 0.545 115.227 114.554 0.213 0.000 2.812 113 T HA -0.113 4.238 4.350 0.001 0.000 0.264 113 T C 1.919 176.659 174.700 0.067 0.000 1.042 113 T CA 1.871 64.074 62.100 0.172 0.000 1.140 113 T CB -0.155 68.826 68.868 0.188 0.000 0.870 113 T HN 0.325 nan 8.240 nan 0.000 0.445 114 T N 1.870 116.448 114.554 0.040 0.000 2.665 114 T HA -0.110 4.241 4.350 0.001 0.000 0.268 114 T C 2.089 176.774 174.700 -0.026 0.000 1.035 114 T CA 1.112 63.209 62.100 -0.005 0.000 1.151 114 T CB -0.627 68.221 68.868 -0.034 0.000 0.862 114 T HN 0.122 nan 8.240 nan 0.000 0.438 115 V N 1.312 121.204 119.914 -0.037 0.000 2.332 115 V HA -0.159 3.962 4.120 0.001 0.000 0.248 115 V C 2.486 178.520 176.094 -0.100 0.000 1.055 115 V CA 1.541 63.799 62.300 -0.069 0.000 1.038 115 V CB -0.633 31.151 31.823 -0.066 0.000 0.651 115 V HN 0.437 nan 8.190 nan 0.000 0.450 116 L N -0.239 120.935 121.223 -0.083 0.000 2.017 116 L HA -0.235 4.106 4.340 0.001 0.000 0.208 116 L C 2.275 179.110 176.870 -0.059 0.000 1.073 116 L CA 2.230 57.018 54.840 -0.087 0.000 0.745 116 L CB -0.752 41.276 42.059 -0.052 0.000 0.894 116 L HN 0.449 nan 8.230 nan 0.000 0.432 117 N N -0.876 117.805 118.700 -0.032 0.000 2.104 117 N HA -0.237 4.504 4.740 0.001 0.000 0.190 117 N C 1.832 177.320 175.510 -0.036 0.000 1.024 117 N CA 1.188 54.223 53.050 -0.025 0.000 0.853 117 N CB -0.043 38.437 38.487 -0.011 0.000 1.008 117 N HN 0.432 nan 8.380 nan 0.000 0.424 118 Q N 0.563 120.337 119.800 -0.043 0.000 2.083 118 Q HA -0.034 4.307 4.340 0.001 0.000 0.198 118 Q C 2.102 178.071 176.000 -0.051 0.000 0.969 118 Q CA 0.841 56.619 55.803 -0.041 0.000 0.838 118 Q CB -0.048 28.668 28.738 -0.036 0.000 0.900 118 Q HN 0.396 nan 8.270 nan 0.000 0.436 119 L N 0.562 121.740 121.223 -0.074 0.000 2.083 119 L HA -0.188 4.153 4.340 0.001 0.000 0.209 119 L C 2.141 178.970 176.870 -0.068 0.000 1.083 119 L CA 1.241 56.029 54.840 -0.086 0.000 0.752 119 L CB -0.169 41.804 42.059 -0.143 0.000 0.899 119 L HN 0.132 nan 8.230 nan 0.000 0.433 120 K N -0.594 119.771 120.400 -0.059 0.000 2.228 120 K HA -0.005 4.315 4.320 0.001 0.000 0.202 120 K C 1.472 178.051 176.600 -0.036 0.000 1.051 120 K CA 0.806 57.066 56.287 -0.045 0.000 0.960 120 K CB 0.120 32.597 32.500 -0.039 0.000 0.743 120 K HN 0.331 nan 8.250 nan 0.000 0.458 121 N N -0.075 118.605 118.700 -0.034 0.000 2.273 121 N HA -0.041 4.699 4.740 0.001 0.000 0.192 121 N C -0.441 175.052 175.510 -0.029 0.000 1.132 121 N CA 0.500 53.533 53.050 -0.028 0.000 0.887 121 N CB 0.952 39.426 38.487 -0.022 0.000 1.048 121 N HN 0.012 nan 8.380 nan 0.000 0.490 122 D N 0.422 120.802 120.400 -0.033 0.000 3.118 122 D HA 0.152 4.793 4.640 0.001 0.000 0.286 122 D C -1.946 174.330 176.300 -0.040 0.000 1.255 122 D CA -1.331 52.650 54.000 -0.032 0.000 0.748 122 D CB 0.903 41.688 40.800 -0.026 0.000 1.332 122 D HN -0.067 nan 8.370 nan 0.000 0.575 123 P HA -0.081 nan 4.420 nan 0.000 0.221 123 P C 0.385 177.632 177.300 -0.087 0.000 1.145 123 P CA 0.804 63.864 63.100 -0.066 0.000 0.795 123 P CB 0.514 32.172 31.700 -0.071 0.000 0.775 124 D N -0.559 119.796 120.400 -0.074 0.000 2.340 124 D HA 0.009 4.650 4.640 0.001 0.000 0.220 124 D C 0.798 177.074 176.300 -0.041 0.000 1.039 124 D CA 0.318 54.269 54.000 -0.082 0.000 0.866 124 D CB -0.091 40.673 40.800 -0.060 0.000 0.913 124 D HN 0.120 nan 8.370 nan 0.000 0.523 125 S N 0.401 116.086 115.700 -0.025 0.000 2.558 125 S HA 0.044 4.515 4.470 0.001 0.000 0.288 125 S C 1.055 175.673 174.600 0.029 0.000 1.318 125 S CA -0.113 58.087 58.200 -0.001 0.000 1.056 125 S CB 0.718 63.915 63.200 -0.005 0.000 0.853 125 S HN 0.081 nan 8.310 nan 0.000 0.505 126 R N 2.404 122.929 120.500 0.042 0.000 2.466 126 R HA 0.219 4.559 4.340 0.001 0.000 0.279 126 R C 0.534 176.867 176.300 0.055 0.000 0.976 126 R CA 0.037 56.182 56.100 0.075 0.000 1.081 126 R CB 0.230 30.570 30.300 0.067 0.000 1.215 126 R HN 0.580 nan 8.270 nan 0.000 0.546 127 R N 0.425 120.942 120.500 0.029 0.000 2.662 127 R HA 0.290 4.630 4.340 0.001 0.000 0.396 127 R C -0.236 176.052 176.300 -0.020 0.000 1.096 127 R CA -0.128 55.973 56.100 0.001 0.000 1.081 127 R CB 0.620 30.911 30.300 -0.016 0.000 1.382 127 R HN 0.040 nan 8.270 nan 0.000 0.580 128 I N 2.219 122.798 120.570 0.015 0.000 2.243 128 I HA 0.243 4.413 4.170 0.001 0.000 0.297 128 I C -0.225 175.880 176.117 -0.020 0.000 1.161 128 I CA 0.106 61.423 61.300 0.028 0.000 1.298 128 I CB 0.068 38.136 38.000 0.113 0.000 1.475 128 I HN 0.048 nan 8.210 nan 0.000 0.561 129 I N 5.205 125.668 120.570 -0.177 0.000 2.689 129 I HA 0.476 4.647 4.170 0.001 0.000 0.299 129 I C -0.610 175.164 176.117 -0.571 0.000 1.059 129 I CA -0.930 60.108 61.300 -0.436 0.000 1.055 129 I CB 2.845 40.550 38.000 -0.491 0.000 1.243 129 I HN 0.019 nan 8.210 nan 0.000 0.425 130 V N 3.424 122.769 119.914 -0.948 0.000 2.540 130 V HA 0.499 4.620 4.120 0.001 0.000 0.302 130 V C -0.371 175.223 176.094 -0.833 0.000 1.035 130 V CA -0.541 61.184 62.300 -0.959 0.000 0.873 130 V CB 1.731 32.747 31.823 -1.346 0.000 0.992 130 V HN 0.724 nan 8.190 nan 0.000 0.428 131 S N 2.728 118.210 115.700 -0.363 0.000 2.502 131 S HA 0.718 5.189 4.470 0.001 0.000 0.304 131 S C 0.559 175.422 174.600 0.439 0.000 1.097 131 S CA 0.210 58.437 58.200 0.044 0.000 1.045 131 S CB 1.826 65.107 63.200 0.137 0.000 1.019 131 S HN 1.022 nan 8.310 nan 0.000 0.481 132 A N 4.500 127.670 122.820 0.582 0.000 2.348 132 A HA 0.253 4.574 4.320 0.001 0.000 0.224 132 A C 0.424 178.243 177.584 0.392 0.000 1.227 132 A CA -0.447 51.903 52.037 0.521 0.000 0.885 132 A CB 0.011 19.301 19.000 0.484 0.000 0.933 132 A HN 0.851 nan 8.150 nan 0.000 0.506 133 W N 2.061 123.561 121.300 0.332 0.000 2.072 133 W HA 0.255 4.916 4.660 0.001 0.000 0.413 133 W C -0.478 176.160 176.519 0.199 0.000 0.865 133 W CA -0.545 56.930 57.345 0.215 0.000 1.579 133 W CB -0.326 29.283 29.460 0.249 0.000 1.720 133 W HN 0.401 nan 8.180 nan 0.000 0.301 134 N N 3.065 121.610 118.700 -0.259 0.000 2.558 134 N HA 0.093 4.833 4.740 0.001 0.000 0.233 134 N C 0.970 176.189 175.510 -0.484 0.000 1.038 134 N CA -0.299 52.391 53.050 -0.601 0.000 0.934 134 N CB 1.099 38.913 38.487 -1.122 0.000 1.175 134 N HN 0.055 nan 8.380 nan 0.000 0.512 135 V N 3.221 122.979 119.914 -0.260 0.000 2.380 135 V HA -0.209 3.912 4.120 0.001 0.000 0.251 135 V C 2.178 178.151 176.094 -0.202 0.000 1.063 135 V CA 2.245 64.429 62.300 -0.194 0.000 1.055 135 V CB -0.610 31.241 31.823 0.047 0.000 0.657 135 V HN 0.846 nan 8.190 nan 0.000 0.455 136 G N -1.102 107.576 108.800 -0.205 0.000 2.848 136 G HA2 -0.043 3.918 3.960 0.001 0.000 0.208 136 G HA3 -0.043 3.918 3.960 0.001 0.000 0.208 136 G C 1.079 175.851 174.900 -0.214 0.000 1.152 136 G CA 0.351 45.347 45.100 -0.173 0.000 0.789 136 G HN 0.622 nan 8.290 nan 0.000 0.531 137 E N -0.580 119.446 120.200 -0.290 0.000 2.676 137 E HA 0.178 4.529 4.350 0.001 0.000 0.225 137 E C 1.879 178.308 176.600 -0.285 0.000 0.944 137 E CA -0.305 55.930 56.400 -0.276 0.000 1.156 137 E CB 0.284 29.797 29.700 -0.311 0.000 1.117 137 E HN 0.296 nan 8.360 nan 0.000 0.523 138 L N 2.316 123.335 121.223 -0.340 0.000 2.043 138 L HA -0.241 4.100 4.340 0.001 0.000 0.212 138 L C 2.208 178.952 176.870 -0.211 0.000 1.075 138 L CA 1.830 56.458 54.840 -0.353 0.000 0.752 138 L CB -0.627 41.186 42.059 -0.410 0.000 0.891 138 L HN 0.191 nan 8.230 nan 0.000 0.432 139 D N -0.072 120.234 120.400 -0.157 0.000 2.309 139 D HA -0.208 4.433 4.640 0.001 0.000 0.212 139 D C 1.681 177.930 176.300 -0.084 0.000 0.968 139 D CA 1.172 55.114 54.000 -0.096 0.000 0.882 139 D CB -0.192 40.565 40.800 -0.071 0.000 0.918 139 D HN 0.275 nan 8.370 nan 0.000 0.503 140 K N -0.973 119.362 120.400 -0.109 0.000 2.379 140 K HA 0.225 4.545 4.320 0.001 0.000 0.194 140 K C 0.684 177.232 176.600 -0.087 0.000 1.031 140 K CA -0.028 56.206 56.287 -0.089 0.000 1.037 140 K CB 0.291 32.731 32.500 -0.100 0.000 0.824 140 K HN 0.162 nan 8.250 nan 0.000 0.516 141 M N 0.165 119.694 119.600 -0.118 0.000 2.235 141 M HA 0.172 4.653 4.480 0.001 0.000 0.351 141 M C 1.175 177.456 176.300 -0.031 0.000 1.178 141 M CA -0.279 54.952 55.300 -0.115 0.000 1.143 141 M CB 1.419 33.901 32.600 -0.197 0.000 1.530 141 M HN 0.052 nan 8.290 nan 0.000 0.461 142 A N 3.153 125.989 122.820 0.027 0.000 1.933 142 A HA 0.065 4.386 4.320 0.001 0.000 0.218 142 A C 0.530 178.212 177.584 0.163 0.000 1.175 142 A CA 1.395 53.518 52.037 0.143 0.000 0.628 142 A CB 0.080 19.231 19.000 0.251 0.000 0.814 142 A HN 0.613 nan 8.150 nan 0.000 0.444 143 L N -2.178 119.104 121.223 0.097 0.000 2.445 143 L HA 0.656 4.997 4.340 0.001 0.000 0.262 143 L C -0.013 176.855 176.870 -0.003 0.000 0.974 143 L CA -0.203 54.683 54.840 0.076 0.000 0.822 143 L CB 1.694 43.804 42.059 0.085 0.000 1.339 143 L HN 0.198 nan 8.230 nan 0.000 0.409 144 A N 4.420 127.251 122.820 0.018 0.000 2.407 144 A HA 0.616 4.937 4.320 0.001 0.000 0.248 144 A C -2.339 175.280 177.584 0.059 0.000 1.082 144 A CA -0.981 51.038 52.037 -0.031 0.000 0.785 144 A CB -0.624 18.426 19.000 0.084 0.000 1.020 144 A HN 0.540 nan 8.150 nan 0.000 0.489 145 P HA 0.061 nan 4.420 nan 0.000 0.261 145 P C 0.304 177.802 177.300 0.329 0.000 1.183 145 P CA -0.063 63.010 63.100 -0.046 0.000 0.761 145 P CB 0.277 32.010 31.700 0.055 0.000 0.785 146 C N 2.042 121.586 119.300 0.407 0.000 2.522 146 C HA -0.037 4.423 4.460 0.001 0.000 0.280 146 C C 1.138 176.397 174.990 0.448 0.000 1.303 146 C CA 0.470 59.737 59.018 0.416 0.000 1.709 146 C CB -1.786 26.213 27.740 0.431 0.000 2.071 146 C HN 0.668 nan 8.230 nan 0.000 0.492 147 H N -0.585 118.815 119.070 0.550 0.000 2.761 147 H HA 0.612 5.169 4.556 0.001 0.000 0.284 147 H C 0.243 175.951 175.328 0.633 0.000 1.105 147 H CA 0.116 56.449 56.048 0.475 0.000 1.352 147 H CB 0.501 30.535 29.762 0.455 0.000 1.423 147 H HN 0.188 nan 8.280 nan 0.000 0.464 148 A N 3.725 126.900 122.820 0.593 0.000 2.469 148 A HA 0.306 4.627 4.320 0.001 0.000 0.245 148 A C -0.355 177.658 177.584 0.715 0.000 1.221 148 A CA -0.165 52.257 52.037 0.641 0.000 0.946 148 A CB 0.122 19.455 19.000 0.554 0.000 1.049 148 A HN 0.621 nan 8.150 nan 0.000 0.529 149 F N 0.156 120.379 119.950 0.454 0.000 2.660 149 F HA 0.498 5.026 4.527 0.002 0.000 0.320 149 F C -2.150 173.826 175.800 0.294 0.000 1.099 149 F CA -1.898 56.267 58.000 0.274 0.000 1.061 149 F CB 0.754 39.849 39.000 0.159 0.000 1.300 149 F HN 0.176 nan 8.300 nan 0.000 0.479 150 F N 3.210 123.094 119.950 -0.110 0.000 2.613 150 F HA 0.741 5.269 4.527 0.001 0.000 0.310 150 F C -1.472 174.134 175.800 -0.324 0.000 1.085 150 F CA -0.938 56.981 58.000 -0.135 0.000 0.945 150 F CB 1.842 40.762 39.000 -0.134 0.000 1.298 150 F HN 0.643 nan 8.300 nan 0.000 0.455 151 Q N 2.014 121.741 119.800 -0.122 0.000 2.356 151 Q HA 0.580 4.921 4.340 0.001 0.000 0.270 151 Q C -2.126 173.784 176.000 -0.151 0.000 1.058 151 Q CA -0.672 55.044 55.803 -0.145 0.000 0.802 151 Q CB 2.059 30.804 28.738 0.012 0.000 1.303 151 Q HN 0.715 nan 8.270 nan 0.000 0.444 152 F N 2.184 122.205 119.950 0.119 0.000 2.432 152 F HA 0.531 5.059 4.527 0.002 0.000 0.329 152 F C -0.663 175.258 175.800 0.202 0.000 1.076 152 F CA -0.431 57.667 58.000 0.162 0.000 1.018 152 F CB 1.269 40.332 39.000 0.105 0.000 1.201 152 F HN 0.506 nan 8.300 nan 0.000 0.489 153 Y N 0.975 121.429 120.300 0.257 0.000 2.479 153 Y HA 0.667 5.218 4.550 0.002 0.000 0.338 153 Y C -1.941 174.030 175.900 0.120 0.000 1.055 153 Y CA -1.072 57.112 58.100 0.139 0.000 1.023 153 Y CB 1.535 40.054 38.460 0.098 0.000 1.287 153 Y HN 0.333 nan 8.280 nan 0.000 0.447 154 V N 5.022 124.683 119.914 -0.423 0.000 2.487 154 V HA 0.963 5.083 4.120 0.001 0.000 0.298 154 V C -0.709 175.103 176.094 -0.470 0.000 1.028 154 V CA -0.194 61.932 62.300 -0.291 0.000 0.860 154 V CB 1.200 32.927 31.823 -0.161 0.000 0.991 154 V HN 0.962 nan 8.190 nan 0.000 0.427 155 A N 2.842 125.517 122.820 -0.242 0.000 2.517 155 A HA 0.709 5.029 4.320 0.001 0.000 0.297 155 A C -0.380 177.186 177.584 -0.029 0.000 1.050 155 A CA -0.455 51.492 52.037 -0.150 0.000 0.694 155 A CB 1.225 20.187 19.000 -0.063 0.000 1.277 155 A HN 0.811 nan 8.150 nan 0.000 0.400 156 D N 1.062 121.447 120.400 -0.024 0.000 2.837 156 D HA -0.182 4.458 4.640 0.001 0.000 0.230 156 D C 1.100 177.399 176.300 -0.001 0.000 1.152 156 D CA 2.859 56.859 54.000 0.000 0.000 0.736 156 D CB -1.365 39.450 40.800 0.025 0.000 1.084 156 D HN 2.263 nan 8.370 nan 0.000 0.429 157 G N -0.501 108.289 108.800 -0.017 0.000 2.168 157 G HA2 -0.380 3.581 3.960 0.001 0.000 0.257 157 G HA3 -0.380 3.581 3.960 0.001 0.000 0.257 157 G C 0.217 175.117 174.900 0.000 0.000 0.997 157 G CA 1.049 46.142 45.100 -0.012 0.000 0.708 157 G HN 0.502 nan 8.290 nan 0.000 0.520 158 K N -0.906 119.501 120.400 0.011 0.000 2.259 158 K HA 0.686 5.007 4.320 0.001 0.000 0.252 158 K C -0.506 176.127 176.600 0.054 0.000 0.936 158 K CA -1.126 55.183 56.287 0.036 0.000 0.810 158 K CB 2.112 34.648 32.500 0.061 0.000 1.143 158 K HN 0.080 nan 8.250 nan 0.000 0.427 159 L N 1.745 123.010 121.223 0.069 0.000 2.265 159 L HA 0.359 4.700 4.340 0.001 0.000 0.288 159 L C -0.807 176.189 176.870 0.210 0.000 1.058 159 L CA 0.561 55.476 54.840 0.125 0.000 0.809 159 L CB 1.161 43.271 42.059 0.085 0.000 1.179 159 L HN 0.529 nan 8.230 nan 0.000 0.429 160 S N 3.331 119.216 115.700 0.308 0.000 2.689 160 S HA 0.750 5.221 4.470 0.001 0.000 0.306 160 S C -1.312 173.498 174.600 0.349 0.000 1.104 160 S CA -0.582 57.805 58.200 0.312 0.000 0.973 160 S CB 1.712 65.096 63.200 0.306 0.000 1.121 160 S HN 0.837 nan 8.310 nan 0.000 0.523 161 C N 1.554 121.015 119.300 0.268 0.000 2.880 161 C HA 0.676 5.137 4.460 0.001 0.000 0.320 161 C C -1.495 173.568 174.990 0.121 0.000 1.176 161 C CA -0.348 58.743 59.018 0.122 0.000 1.390 161 C CB 1.247 29.048 27.740 0.102 0.000 1.846 161 C HN 0.970 nan 8.230 nan 0.000 0.478 162 Q N 3.426 123.239 119.800 0.022 0.000 2.330 162 Q HA 0.704 5.045 4.340 0.001 0.000 0.269 162 Q C -1.664 174.354 176.000 0.030 0.000 1.022 162 Q CA -0.624 55.159 55.803 -0.032 0.000 0.796 162 Q CB 1.760 30.462 28.738 -0.060 0.000 1.271 162 Q HN 0.778 nan 8.270 nan 0.000 0.450 163 L N 4.412 125.610 121.223 -0.042 0.000 2.295 163 L HA 0.416 4.757 4.340 0.001 0.000 0.285 163 L C -1.786 175.009 176.870 -0.125 0.000 1.035 163 L CA -0.417 54.400 54.840 -0.038 0.000 0.806 163 L CB 1.194 43.157 42.059 -0.160 0.000 1.214 163 L HN 0.703 nan 8.230 nan 0.000 0.426 164 Y N 4.248 124.519 120.300 -0.049 0.000 2.434 164 Y HA 0.398 4.949 4.550 0.001 0.000 0.341 164 Y C -0.219 175.641 175.900 -0.066 0.000 0.965 164 Y CA -0.142 57.872 58.100 -0.144 0.000 1.205 164 Y CB 0.736 39.126 38.460 -0.116 0.000 1.121 164 Y HN 0.717 nan 8.280 nan 0.000 0.507 165 Q N 6.583 126.029 119.800 -0.589 0.000 2.430 165 Q HA 0.222 4.563 4.340 0.001 0.000 0.245 165 Q C 1.120 176.880 176.000 -0.400 0.000 1.021 165 Q CA -0.569 55.094 55.803 -0.233 0.000 0.867 165 Q CB 0.670 29.395 28.738 -0.021 0.000 1.210 165 Q HN 0.950 nan 8.270 nan 0.000 0.487 166 R N 1.465 121.891 120.500 -0.122 0.000 2.120 166 R HA 0.011 4.351 4.340 0.001 0.000 0.234 166 R C 0.163 176.522 176.300 0.098 0.000 1.123 166 R CA 1.065 57.169 56.100 0.006 0.000 0.975 166 R CB 0.230 30.616 30.300 0.143 0.000 0.866 166 R HN 0.315 nan 8.270 nan 0.000 0.446 167 S N -0.852 114.949 115.700 0.170 0.000 2.572 167 S HA 0.429 4.900 4.470 0.001 0.000 0.274 167 S C -1.785 172.975 174.600 0.267 0.000 1.150 167 S CA -0.817 57.548 58.200 0.275 0.000 0.944 167 S CB 1.859 65.246 63.200 0.313 0.000 1.071 167 S HN 0.359 nan 8.310 nan 0.000 0.479 168 C N 4.634 124.026 119.300 0.152 0.000 2.432 168 C HA 0.578 5.039 4.460 0.001 0.000 0.334 168 C C -0.893 173.818 174.990 -0.464 0.000 1.155 168 C CA -0.647 58.389 59.018 0.031 0.000 1.335 168 C CB 0.536 28.433 27.740 0.262 0.000 1.964 168 C HN 0.946 nan 8.230 nan 0.000 0.444 169 D N 4.453 124.748 120.400 -0.175 0.000 2.374 169 D HA 0.150 4.790 4.640 0.001 0.000 0.240 169 D C 1.168 177.493 176.300 0.041 0.000 1.229 169 D CA 0.071 54.041 54.000 -0.050 0.000 0.895 169 D CB 1.261 42.266 40.800 0.342 0.000 1.046 169 D HN 0.462 nan 8.370 nan 0.000 0.498 170 V N 4.526 124.432 119.914 -0.013 0.000 2.392 170 V HA -0.236 3.885 4.120 0.001 0.000 0.249 170 V C 1.969 178.167 176.094 0.174 0.000 1.059 170 V CA 1.478 63.794 62.300 0.026 0.000 1.051 170 V CB -0.743 31.034 31.823 -0.077 0.000 0.658 170 V HN 0.547 nan 8.190 nan 0.000 0.455 171 F N -0.312 119.725 119.950 0.145 0.000 2.094 171 F HA -0.018 4.510 4.527 0.001 0.000 0.291 171 F C 1.993 177.845 175.800 0.086 0.000 1.109 171 F CA 1.695 59.776 58.000 0.135 0.000 1.221 171 F CB -0.022 39.021 39.000 0.072 0.000 1.014 171 F HN -0.039 nan 8.300 nan 0.000 0.473 172 L N -0.982 120.375 121.223 0.222 0.000 2.145 172 L HA 0.123 4.464 4.340 0.001 0.000 0.201 172 L C 2.642 179.481 176.870 -0.051 0.000 1.075 172 L CA 1.035 55.908 54.840 0.055 0.000 0.773 172 L CB -1.329 40.802 42.059 0.119 0.000 0.936 172 L HN 0.281 nan 8.230 nan 0.000 0.451 173 G N 0.140 108.961 108.800 0.036 0.000 2.424 173 G HA2 -0.228 3.733 3.960 0.001 0.000 0.214 173 G HA3 -0.228 3.733 3.960 0.001 0.000 0.214 173 G C 1.508 176.461 174.900 0.088 0.000 1.202 173 G CA 0.487 45.614 45.100 0.045 0.000 0.793 173 G HN 0.124 nan 8.290 nan 0.000 0.534 174 L N 1.993 123.258 121.223 0.069 0.000 1.997 174 L HA -0.044 4.297 4.340 0.001 0.000 0.216 174 L C 0.159 176.993 176.870 -0.060 0.000 1.074 174 L CA 2.348 57.188 54.840 -0.001 0.000 0.763 174 L CB -1.058 40.959 42.059 -0.070 0.000 0.890 174 L HN 0.136 nan 8.230 nan 0.000 0.434 175 P HA -0.205 nan 4.420 nan 0.000 0.216 175 P C 1.617 178.873 177.300 -0.073 0.000 1.154 175 P CA 1.688 64.644 63.100 -0.239 0.000 0.865 175 P CB -0.199 31.327 31.700 -0.290 0.000 0.789 176 F N -0.099 119.760 119.950 -0.152 0.000 2.102 176 F HA -0.164 4.364 4.527 0.001 0.000 0.298 176 F C 2.081 177.833 175.800 -0.080 0.000 1.105 176 F CA 1.583 59.526 58.000 -0.095 0.000 1.239 176 F CB -1.704 37.280 39.000 -0.027 0.000 0.991 176 F HN -0.074 nan 8.300 nan 0.000 0.474 177 N N 0.281 119.075 118.700 0.156 0.000 2.069 177 N HA -0.191 4.550 4.740 0.001 0.000 0.191 177 N C 1.936 177.496 175.510 0.083 0.000 1.031 177 N CA 1.611 54.756 53.050 0.157 0.000 0.852 177 N CB -0.310 38.327 38.487 0.250 0.000 1.018 177 N HN 0.176 nan 8.380 nan 0.000 0.423 178 I N 0.815 121.348 120.570 -0.060 0.000 2.113 178 I HA -0.280 3.891 4.170 0.001 0.000 0.238 178 I C 2.449 178.290 176.117 -0.459 0.000 1.070 178 I CA 1.122 62.290 61.300 -0.219 0.000 1.332 178 I CB -0.446 37.323 38.000 -0.384 0.000 1.044 178 I HN 0.189 nan 8.210 nan 0.000 0.402 179 A N -0.266 122.285 122.820 -0.448 0.000 1.877 179 A HA -0.254 4.067 4.320 0.001 0.000 0.216 179 A C 2.489 179.883 177.584 -0.316 0.000 1.186 179 A CA 2.277 54.007 52.037 -0.512 0.000 0.620 179 A CB -0.942 17.830 19.000 -0.381 0.000 0.822 179 A HN 0.410 nan 8.150 nan 0.000 0.443 180 S N -1.634 113.912 115.700 -0.256 0.000 2.359 180 S HA -0.220 4.251 4.470 0.001 0.000 0.223 180 S C 1.925 176.311 174.600 -0.357 0.000 1.039 180 S CA 1.940 59.991 58.200 -0.248 0.000 1.042 180 S CB -0.540 62.561 63.200 -0.164 0.000 0.915 180 S HN 0.611 nan 8.310 nan 0.000 0.439 181 Y N 1.397 121.440 120.300 -0.429 0.000 2.263 181 Y HA 0.109 4.660 4.550 0.001 0.000 0.292 181 Y C 2.664 178.196 175.900 -0.614 0.000 1.130 181 Y CA 0.820 58.553 58.100 -0.613 0.000 1.179 181 Y CB -0.713 37.195 38.460 -0.921 0.000 0.998 181 Y HN 0.371 nan 8.280 nan 0.000 0.532 182 A N -0.357 122.146 122.820 -0.528 0.000 1.902 182 A HA -0.181 4.140 4.320 0.001 0.000 0.217 182 A C 2.135 179.800 177.584 0.135 0.000 1.181 182 A CA 1.508 53.386 52.037 -0.264 0.000 0.623 182 A CB -0.992 17.706 19.000 -0.503 0.000 0.818 182 A HN 0.383 nan 8.150 nan 0.000 0.443 183 L N -0.761 120.513 121.223 0.084 0.000 1.994 183 L HA -0.133 4.208 4.340 0.001 0.000 0.208 183 L C 2.373 179.211 176.870 -0.054 0.000 1.071 183 L CA 2.106 56.951 54.840 0.008 0.000 0.745 183 L CB -0.757 41.183 42.059 -0.199 0.000 0.892 183 L HN 0.437 nan 8.230 nan 0.000 0.431 184 L N -1.542 119.611 121.223 -0.117 0.000 2.083 184 L HA -0.169 4.172 4.340 0.001 0.000 0.209 184 L C 2.305 179.202 176.870 0.045 0.000 1.083 184 L CA 1.504 56.300 54.840 -0.073 0.000 0.752 184 L CB -0.410 41.562 42.059 -0.146 0.000 0.899 184 L HN 0.084 nan 8.230 nan 0.000 0.433 185 V N -0.643 119.330 119.914 0.099 0.000 2.295 185 V HA -0.334 3.787 4.120 0.001 0.000 0.246 185 V C 2.379 178.497 176.094 0.040 0.000 1.049 185 V CA 2.174 64.568 62.300 0.157 0.000 1.024 185 V CB -0.889 31.031 31.823 0.162 0.000 0.648 185 V HN 0.559 nan 8.190 nan 0.000 0.447 186 H N -0.606 118.493 119.070 0.048 0.000 2.319 186 H HA -0.172 4.385 4.556 0.001 0.000 0.299 186 H C 2.316 177.637 175.328 -0.011 0.000 1.092 186 H CA 2.414 58.481 56.048 0.032 0.000 1.302 186 H CB -0.260 29.520 29.762 0.031 0.000 1.373 186 H HN 0.313 nan 8.280 nan 0.000 0.497 187 M N -0.830 118.786 119.600 0.026 0.000 2.067 187 M HA -0.204 4.276 4.480 0.001 0.000 0.260 187 M C 2.154 178.423 176.300 -0.051 0.000 1.069 187 M CA 1.414 56.639 55.300 -0.126 0.000 1.117 187 M CB -0.102 32.251 32.600 -0.411 0.000 1.334 187 M HN 0.249 nan 8.290 nan 0.000 0.407 188 M N 0.093 119.650 119.600 -0.070 0.000 2.117 188 M HA -0.129 4.352 4.480 0.001 0.000 0.262 188 M C 2.540 178.784 176.300 -0.093 0.000 1.065 188 M CA 1.883 57.104 55.300 -0.132 0.000 1.114 188 M CB -1.258 31.175 32.600 -0.278 0.000 1.361 188 M HN 0.404 nan 8.290 nan 0.000 0.408 189 A N -0.357 122.432 122.820 -0.053 0.000 1.933 189 A HA -0.221 4.100 4.320 0.001 0.000 0.218 189 A C 2.127 179.708 177.584 -0.005 0.000 1.175 189 A CA 1.826 53.843 52.037 -0.034 0.000 0.628 189 A CB -0.821 18.158 19.000 -0.034 0.000 0.814 189 A HN 0.627 nan 8.150 nan 0.000 0.444 190 Q N -1.008 118.812 119.800 0.033 0.000 2.079 190 Q HA -0.213 4.128 4.340 0.001 0.000 0.200 190 Q C 2.080 178.106 176.000 0.042 0.000 0.974 190 Q CA 1.464 57.303 55.803 0.060 0.000 0.840 190 Q CB -0.150 28.664 28.738 0.127 0.000 0.898 190 Q HN 0.635 nan 8.270 nan 0.000 0.430 191 Q N -0.536 119.289 119.800 0.043 0.000 2.170 191 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 191 Q C 1.898 177.883 176.000 -0.025 0.000 0.976 191 Q CA 1.153 56.962 55.803 0.011 0.000 0.858 191 Q CB -0.132 28.606 28.738 0.000 0.000 0.907 191 Q HN 0.458 nan 8.270 nan 0.000 0.433 192 C N 0.731 120.007 119.300 -0.040 0.000 2.791 192 C HA 0.103 4.564 4.460 0.001 0.000 0.270 192 C C 0.078 175.047 174.990 -0.034 0.000 1.257 192 C CA -0.623 58.365 59.018 -0.050 0.000 1.699 192 C CB -0.494 27.198 27.740 -0.079 0.000 1.904 192 C HN 0.461 nan 8.230 nan 0.000 0.603 193 D N 1.006 121.394 120.400 -0.020 0.000 2.716 193 D HA -0.133 4.508 4.640 0.001 0.000 0.239 193 D C -0.368 175.924 176.300 -0.013 0.000 1.125 193 D CA 0.850 54.843 54.000 -0.012 0.000 0.681 193 D CB -1.030 39.761 40.800 -0.015 0.000 1.070 193 D HN 0.463 nan 8.370 nan 0.000 0.432 194 L N -0.375 120.840 121.223 -0.013 0.000 2.283 194 L HA 0.450 4.791 4.340 0.001 0.000 0.259 194 L C 0.916 177.784 176.870 -0.003 0.000 1.027 194 L CA -0.988 53.846 54.840 -0.011 0.000 0.828 194 L CB 1.680 43.728 42.059 -0.020 0.000 1.380 194 L HN -0.214 nan 8.230 nan 0.000 0.425 195 E N 0.529 120.730 120.200 0.002 0.000 2.250 195 E HA 0.374 4.725 4.350 0.001 0.000 0.265 195 E C -0.905 175.690 176.600 -0.009 0.000 1.033 195 E CA -0.542 55.861 56.400 0.005 0.000 0.888 195 E CB 2.467 32.177 29.700 0.017 0.000 1.151 195 E HN 0.350 nan 8.360 nan 0.000 0.412 196 V N -1.212 118.679 119.914 -0.040 0.000 2.686 196 V HA 0.706 4.827 4.120 0.001 0.000 0.295 196 V C 0.465 176.569 176.094 0.016 0.000 1.057 196 V CA 0.056 62.313 62.300 -0.072 0.000 1.012 196 V CB 1.152 32.799 31.823 -0.294 0.000 1.006 196 V HN 0.744 nan 8.190 nan 0.000 0.477 197 G N 2.374 111.213 108.800 0.065 0.000 3.306 197 G HA2 0.419 4.380 3.960 0.001 0.000 0.202 197 G HA3 0.419 4.380 3.960 0.001 0.000 0.202 197 G C -0.787 174.192 174.900 0.131 0.000 1.673 197 G CA -0.279 44.884 45.100 0.104 0.000 0.776 197 G HN 0.698 nan 8.290 nan 0.000 0.740 198 D N -0.395 120.102 120.400 0.160 0.000 2.228 198 D HA 0.492 5.133 4.640 0.001 0.000 0.247 198 D C -1.470 174.992 176.300 0.270 0.000 0.995 198 D CA -0.302 53.807 54.000 0.182 0.000 0.903 198 D CB 2.366 43.230 40.800 0.106 0.000 1.205 198 D HN 0.041 nan 8.370 nan 0.000 0.459 199 F N 1.974 122.025 119.950 0.167 0.000 2.388 199 F HA 0.379 4.907 4.527 0.001 0.000 0.358 199 F C -1.021 174.920 175.800 0.235 0.000 1.122 199 F CA -0.880 57.234 58.000 0.190 0.000 1.056 199 F CB 0.824 39.933 39.000 0.181 0.000 1.155 199 F HN -0.036 nan 8.300 nan 0.000 0.461 200 V N 6.909 126.573 119.914 -0.416 0.000 2.370 200 V HA 0.153 4.274 4.120 0.001 0.000 0.283 200 V C -0.943 174.752 176.094 -0.666 0.000 1.023 200 V CA -0.784 61.274 62.300 -0.404 0.000 0.857 200 V CB 1.014 32.700 31.823 -0.228 0.000 0.985 200 V HN 0.827 nan 8.190 nan 0.000 0.443 201 W N 4.551 125.452 121.300 -0.666 0.000 2.391 201 W HA 0.635 5.296 4.660 0.001 0.000 0.311 201 W C -0.097 176.262 176.519 -0.266 0.000 1.087 201 W CA -0.088 56.969 57.345 -0.480 0.000 1.209 201 W CB 1.526 30.867 29.460 -0.199 0.000 1.273 201 W HN 0.540 nan 8.180 nan 0.000 0.482 202 T N 5.134 119.108 114.554 -0.968 0.000 2.792 202 T HA 0.607 4.958 4.350 0.001 0.000 0.280 202 T C -0.011 173.790 174.700 -1.500 0.000 0.990 202 T CA -0.468 61.083 62.100 -0.915 0.000 0.960 202 T CB 1.303 69.888 68.868 -0.471 0.000 0.939 202 T HN 0.591 nan 8.240 nan 0.000 0.439 203 G N 0.950 108.936 108.800 -1.357 0.000 2.432 203 G HA2 0.632 4.593 3.960 0.001 0.000 0.331 203 G HA3 0.632 4.593 3.960 0.001 0.000 0.331 203 G C 0.456 174.964 174.900 -0.653 0.000 1.170 203 G CA -0.551 43.895 45.100 -1.090 0.000 0.943 203 G HN 0.802 nan 8.290 nan 0.000 0.483 204 G N -0.453 108.058 108.800 -0.482 0.000 2.992 204 G HA2 0.213 4.174 3.960 0.001 0.000 0.195 204 G HA3 0.213 4.174 3.960 0.001 0.000 0.195 204 G C -0.232 174.777 174.900 0.180 0.000 2.032 204 G CA 0.048 45.050 45.100 -0.163 0.000 0.831 204 G HN 0.565 nan 8.290 nan 0.000 0.647 205 D N 1.495 122.107 120.400 0.353 0.000 2.374 205 D HA 0.310 4.951 4.640 0.001 0.000 0.240 205 D C -0.524 175.974 176.300 0.330 0.000 1.229 205 D CA 0.102 54.322 54.000 0.366 0.000 0.895 205 D CB 0.136 41.103 40.800 0.279 0.000 1.046 205 D HN -0.013 nan 8.370 nan 0.000 0.498 206 T N 5.793 120.493 114.554 0.243 0.000 2.756 206 T HA 0.326 4.677 4.350 0.001 0.000 0.290 206 T C -0.094 174.656 174.700 0.083 0.000 0.985 206 T CA -0.708 61.466 62.100 0.125 0.000 0.955 206 T CB 0.671 69.641 68.868 0.171 0.000 0.930 206 T HN 0.438 nan 8.240 nan 0.000 0.451 207 H N 1.686 120.758 119.070 0.003 0.000 2.977 207 H HA 0.646 5.203 4.556 0.001 0.000 0.350 207 H C -1.645 173.628 175.328 -0.093 0.000 1.238 207 H CA -1.405 54.593 56.048 -0.082 0.000 1.124 207 H CB 1.231 30.880 29.762 -0.189 0.000 1.866 207 H HN 0.338 nan 8.280 nan 0.000 0.550 208 L N 2.054 123.294 121.223 0.029 0.000 2.325 208 L HA 0.280 4.621 4.340 0.001 0.000 0.281 208 L C -0.756 176.099 176.870 -0.026 0.000 1.004 208 L CA -0.937 53.934 54.840 0.051 0.000 0.823 208 L CB 1.171 43.254 42.059 0.040 0.000 1.236 208 L HN 0.479 nan 8.230 nan 0.000 0.415 209 Y N 0.981 121.291 120.300 0.017 0.000 2.457 209 Y HA -0.110 4.441 4.550 0.001 0.000 0.341 209 Y C 1.788 177.592 175.900 -0.160 0.000 1.240 209 Y CA 0.737 58.742 58.100 -0.159 0.000 1.437 209 Y CB 1.156 39.343 38.460 -0.455 0.000 1.328 209 Y HN 0.732 nan 8.280 nan 0.000 0.588 210 S N 0.503 116.236 115.700 0.055 0.000 2.423 210 S HA -0.191 4.279 4.470 0.001 0.000 0.231 210 S C 0.925 175.529 174.600 0.006 0.000 1.014 210 S CA 1.168 59.382 58.200 0.022 0.000 0.965 210 S CB -0.444 62.771 63.200 0.026 0.000 0.785 210 S HN 0.796 nan 8.310 nan 0.000 0.495 211 N N 0.656 119.338 118.700 -0.030 0.000 2.466 211 N HA 0.077 4.818 4.740 0.001 0.000 0.251 211 N C -0.115 175.424 175.510 0.048 0.000 1.164 211 N CA -0.275 52.766 53.050 -0.015 0.000 0.888 211 N CB -1.067 37.408 38.487 -0.020 0.000 1.177 211 N HN 0.710 nan 8.380 nan 0.000 0.498 212 H N -0.874 118.156 119.070 -0.067 0.000 3.007 212 H HA 0.285 4.842 4.556 0.001 0.000 0.251 212 H C 0.969 176.172 175.328 -0.207 0.000 1.188 212 H CA -0.459 55.453 56.048 -0.227 0.000 1.017 212 H CB 0.702 30.304 29.762 -0.266 0.000 1.805 212 H HN 0.044 nan 8.280 nan 0.000 0.659 213 M N 0.339 119.942 119.600 0.006 0.000 2.156 213 M HA -0.090 4.390 4.480 0.001 0.000 0.264 213 M C 1.136 177.449 176.300 0.021 0.000 1.067 213 M CA 1.213 56.504 55.300 -0.016 0.000 1.131 213 M CB -0.284 32.353 32.600 0.062 0.000 1.368 213 M HN 0.301 nan 8.290 nan 0.000 0.416 214 D N 0.524 120.959 120.400 0.057 0.000 2.117 214 D HA -0.145 4.496 4.640 0.001 0.000 0.198 214 D C 2.096 178.411 176.300 0.026 0.000 0.982 214 D CA 1.215 55.271 54.000 0.092 0.000 0.828 214 D CB -0.275 40.552 40.800 0.045 0.000 0.967 214 D HN 0.330 nan 8.370 nan 0.000 0.464 215 Q N 0.018 119.755 119.800 -0.106 0.000 2.096 215 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 215 Q C 2.211 178.184 176.000 -0.044 0.000 0.982 215 Q CA 1.659 57.349 55.803 -0.188 0.000 0.850 215 Q CB -0.532 27.796 28.738 -0.682 0.000 0.901 215 Q HN 0.201 nan 8.270 nan 0.000 0.422 216 T N -0.161 114.331 114.554 -0.102 0.000 2.777 216 T HA -0.125 4.226 4.350 0.001 0.000 0.266 216 T C 1.376 176.017 174.700 -0.097 0.000 1.040 216 T CA 1.225 63.291 62.100 -0.057 0.000 1.141 216 T CB -0.236 68.516 68.868 -0.193 0.000 0.868 216 T HN 0.354 nan 8.240 nan 0.000 0.444 217 H N 0.557 119.651 119.070 0.039 0.000 2.357 217 H HA 0.031 4.588 4.556 0.001 0.000 0.301 217 H C 2.283 177.629 175.328 0.030 0.000 1.082 217 H CA 1.055 57.119 56.048 0.026 0.000 1.342 217 H CB -0.691 29.079 29.762 0.013 0.000 1.389 217 H HN 0.189 nan 8.280 nan 0.000 0.511 218 L N 1.243 122.558 121.223 0.153 0.000 1.944 218 L HA -0.239 4.102 4.340 0.001 0.000 0.218 218 L C 2.637 179.552 176.870 0.076 0.000 1.075 218 L CA 2.164 57.063 54.840 0.099 0.000 0.767 218 L CB -1.004 41.108 42.059 0.087 0.000 0.890 218 L HN 0.180 nan 8.230 nan 0.000 0.434 219 Q N -0.801 119.060 119.800 0.103 0.000 2.112 219 Q HA -0.234 4.107 4.340 0.001 0.000 0.206 219 Q C 2.239 178.262 176.000 0.038 0.000 0.987 219 Q CA 2.308 58.160 55.803 0.082 0.000 0.858 219 Q CB -0.343 28.502 28.738 0.178 0.000 0.905 219 Q HN 0.660 nan 8.270 nan 0.000 0.420 220 L N 0.478 121.731 121.223 0.050 0.000 2.353 220 L HA -0.133 4.208 4.340 0.001 0.000 0.220 220 L C 2.304 179.189 176.870 0.026 0.000 1.133 220 L CA 1.191 56.051 54.840 0.034 0.000 0.798 220 L CB -0.358 41.724 42.059 0.039 0.000 0.922 220 L HN 0.355 nan 8.230 nan 0.000 0.445 221 S N -1.333 114.380 115.700 0.022 0.000 2.575 221 S HA 0.078 4.549 4.470 0.001 0.000 0.215 221 S C 0.918 175.497 174.600 -0.035 0.000 0.966 221 S CA -0.431 57.773 58.200 0.008 0.000 0.911 221 S CB 0.115 63.329 63.200 0.023 0.000 0.780 221 S HN 0.277 nan 8.310 nan 0.000 0.514 222 R N 1.320 121.760 120.500 -0.101 0.000 2.486 222 R HA 0.455 4.795 4.340 0.001 0.000 0.286 222 R C -0.517 175.698 176.300 -0.140 0.000 0.999 222 R CA -0.541 55.409 56.100 -0.251 0.000 0.993 222 R CB 0.609 30.569 30.300 -0.567 0.000 1.084 222 R HN 0.220 nan 8.270 nan 0.000 0.487 223 E N 3.178 123.350 120.200 -0.046 0.000 2.197 223 E HA 0.245 4.596 4.350 0.001 0.000 0.281 223 E C -2.273 174.427 176.600 0.166 0.000 0.995 223 E CA -2.261 54.181 56.400 0.069 0.000 0.808 223 E CB 1.456 31.212 29.700 0.093 0.000 1.093 223 E HN 0.286 nan 8.360 nan 0.000 0.394 224 P HA 0.054 nan 4.420 nan 0.000 0.268 224 P C -0.100 177.283 177.300 0.137 0.000 1.204 224 P CA 0.220 63.403 63.100 0.140 0.000 0.768 224 P CB 0.701 32.467 31.700 0.109 0.000 0.842 225 R N 3.237 123.817 120.500 0.132 0.000 2.608 225 R HA 0.507 4.848 4.340 0.001 0.000 0.255 225 R C -2.242 174.102 176.300 0.074 0.000 1.086 225 R CA -1.893 54.249 56.100 0.071 0.000 1.125 225 R CB -0.522 29.784 30.300 0.009 0.000 1.193 225 R HN 0.327 nan 8.270 nan 0.000 0.553 226 P HA 0.100 nan 4.420 nan 0.000 0.271 226 P C -0.305 177.049 177.300 0.090 0.000 1.216 226 P CA -0.038 63.103 63.100 0.068 0.000 0.776 226 P CB 0.412 32.143 31.700 0.051 0.000 0.881 227 L N 4.835 126.116 121.223 0.097 0.000 2.456 227 L HA 0.209 4.550 4.340 0.001 0.000 0.272 227 L C -1.491 175.451 176.870 0.119 0.000 1.189 227 L CA -1.591 53.317 54.840 0.113 0.000 0.846 227 L CB -0.065 42.055 42.059 0.102 0.000 1.111 227 L HN 0.305 nan 8.230 nan 0.000 0.475 228 P HA 0.195 nan 4.420 nan 0.000 0.289 228 P C -1.317 176.039 177.300 0.094 0.000 1.299 228 P CA -0.521 62.652 63.100 0.121 0.000 0.766 228 P CB 0.738 32.521 31.700 0.139 0.000 1.226 229 K N 0.258 120.677 120.400 0.031 0.000 2.345 229 K HA 0.455 4.776 4.320 0.001 0.000 0.255 229 K C -0.529 175.990 176.600 -0.136 0.000 0.934 229 K CA -0.944 55.338 56.287 -0.009 0.000 0.801 229 K CB 1.444 33.944 32.500 -0.001 0.000 1.137 229 K HN 0.356 nan 8.250 nan 0.000 0.424 230 L N 3.775 124.846 121.223 -0.253 0.000 2.292 230 L HA 0.448 4.789 4.340 0.001 0.000 0.284 230 L C -0.869 175.832 176.870 -0.281 0.000 1.065 230 L CA -0.287 54.264 54.840 -0.482 0.000 0.806 230 L CB 0.534 42.029 42.059 -0.940 0.000 1.175 230 L HN 0.418 nan 8.230 nan 0.000 0.431 231 I N 6.561 126.997 120.570 -0.223 0.000 2.465 231 I HA 0.376 4.547 4.170 0.001 0.000 0.291 231 I C -0.304 175.744 176.117 -0.115 0.000 1.014 231 I CA -0.469 60.753 61.300 -0.131 0.000 1.093 231 I CB 1.664 39.601 38.000 -0.105 0.000 1.267 231 I HN 0.548 nan 8.210 nan 0.000 0.431 232 I N 5.938 126.461 120.570 -0.079 0.000 2.355 232 I HA 0.285 4.455 4.170 0.001 0.000 0.288 232 I C 1.168 177.221 176.117 -0.107 0.000 0.999 232 I CA -0.509 60.735 61.300 -0.095 0.000 1.163 232 I CB 1.442 39.446 38.000 0.007 0.000 1.316 232 I HN 0.540 nan 8.210 nan 0.000 0.454 233 K N 4.608 124.913 120.400 -0.158 0.000 2.217 233 K HA -0.002 4.319 4.320 0.001 0.000 0.202 233 K C 0.830 177.360 176.600 -0.117 0.000 1.051 233 K CA 0.916 57.126 56.287 -0.129 0.000 0.952 233 K CB 0.226 32.639 32.500 -0.145 0.000 0.736 233 K HN 0.534 nan 8.250 nan 0.000 0.453 234 R N 0.628 121.042 120.500 -0.143 0.000 2.764 234 R HA 0.237 4.577 4.340 0.001 0.000 0.270 234 R C -1.801 174.403 176.300 -0.160 0.000 1.014 234 R CA -0.827 55.188 56.100 -0.142 0.000 0.904 234 R CB 1.388 31.589 30.300 -0.165 0.000 1.236 234 R HN -0.218 nan 8.270 nan 0.000 0.466 235 K N 3.088 123.394 120.400 -0.157 0.000 2.404 235 K HA 0.401 4.722 4.320 0.001 0.000 0.257 235 K C -2.360 174.082 176.600 -0.263 0.000 1.026 235 K CA -1.775 54.409 56.287 -0.172 0.000 0.951 235 K CB 1.338 33.786 32.500 -0.086 0.000 1.203 235 K HN 0.356 nan 8.250 nan 0.000 0.446 236 P HA 0.002 nan 4.420 nan 0.000 0.272 236 P C 0.040 177.187 177.300 -0.255 0.000 1.254 236 P CA -0.250 62.586 63.100 -0.440 0.000 0.795 236 P CB 0.623 31.849 31.700 -0.790 0.000 1.022 237 E N -0.685 119.417 120.200 -0.164 0.000 2.208 237 E HA -0.015 4.336 4.350 0.001 0.000 0.193 237 E C 0.513 177.071 176.600 -0.070 0.000 0.988 237 E CA 0.961 57.307 56.400 -0.089 0.000 0.828 237 E CB 0.034 29.708 29.700 -0.042 0.000 0.763 237 E HN 0.528 nan 8.360 nan 0.000 0.478 238 S N -0.736 114.913 115.700 -0.085 0.000 2.651 238 S HA 0.254 4.724 4.470 0.001 0.000 0.279 238 S C 0.451 174.990 174.600 -0.102 0.000 1.148 238 S CA -0.803 57.356 58.200 -0.069 0.000 0.837 238 S CB 1.378 64.598 63.200 0.033 0.000 1.138 238 S HN -0.051 nan 8.310 nan 0.000 0.478 239 I N 0.281 120.704 120.570 -0.244 0.000 2.567 239 I HA 0.115 4.286 4.170 0.001 0.000 0.257 239 I C 0.725 176.707 176.117 -0.225 0.000 1.184 239 I CA 0.683 61.858 61.300 -0.209 0.000 1.451 239 I CB -0.891 36.808 38.000 -0.502 0.000 1.089 239 I HN 0.667 nan 8.210 nan 0.000 0.441 240 F N -0.328 119.737 119.950 0.192 0.000 2.732 240 F HA 0.172 4.700 4.527 0.001 0.000 0.303 240 F C 1.397 177.280 175.800 0.138 0.000 1.110 240 F CA -0.039 58.058 58.000 0.162 0.000 1.355 240 F CB -0.479 38.586 39.000 0.107 0.000 1.081 240 F HN 0.064 nan 8.300 nan 0.000 0.565 241 D N -1.341 119.155 120.400 0.160 0.000 2.462 241 D HA 0.037 4.678 4.640 0.001 0.000 0.221 241 D C -0.038 176.249 176.300 -0.022 0.000 1.173 241 D CA 0.058 54.091 54.000 0.055 0.000 0.831 241 D CB 0.088 40.864 40.800 -0.041 0.000 1.001 241 D HN 0.149 nan 8.370 nan 0.000 0.499 242 Y N 1.133 121.471 120.300 0.063 0.000 2.379 242 Y HA 0.231 4.782 4.550 0.002 0.000 0.337 242 Y C 1.348 177.300 175.900 0.086 0.000 1.238 242 Y CA 0.203 58.318 58.100 0.024 0.000 1.405 242 Y CB 0.911 39.445 38.460 0.124 0.000 1.310 242 Y HN -0.414 nan 8.280 nan 0.000 0.569 243 R N 1.144 121.740 120.500 0.160 0.000 2.854 243 R HA 0.197 4.538 4.340 0.001 0.000 0.271 243 R C 0.445 176.896 176.300 0.252 0.000 0.994 243 R CA -0.849 55.372 56.100 0.203 0.000 0.945 243 R CB 1.073 31.444 30.300 0.119 0.000 1.194 243 R HN 0.727 nan 8.270 nan 0.000 0.476 244 F N 2.479 122.525 119.950 0.159 0.000 2.120 244 F HA -0.216 4.311 4.527 0.001 0.000 0.300 244 F C 1.939 177.824 175.800 0.142 0.000 1.095 244 F CA 2.221 60.303 58.000 0.137 0.000 1.249 244 F CB 0.151 39.134 39.000 -0.028 0.000 0.995 244 F HN 0.662 nan 8.300 nan 0.000 0.480 245 E N -1.032 119.240 120.200 0.119 0.000 2.515 245 E HA -0.174 4.177 4.350 0.001 0.000 0.201 245 E C 0.928 177.421 176.600 -0.178 0.000 1.071 245 E CA 1.067 57.447 56.400 -0.033 0.000 0.880 245 E CB -0.558 29.183 29.700 0.070 0.000 0.828 245 E HN 0.454 nan 8.360 nan 0.000 0.540 246 D N 0.147 120.349 120.400 -0.330 0.000 2.347 246 D HA 0.055 4.696 4.640 0.001 0.000 0.213 246 D C -0.325 175.567 176.300 -0.680 0.000 0.985 246 D CA 0.433 54.124 54.000 -0.515 0.000 0.879 246 D CB 0.060 40.480 40.800 -0.634 0.000 0.919 246 D HN 0.135 nan 8.370 nan 0.000 0.526 247 F N 0.660 120.467 119.950 -0.238 0.000 2.458 247 F HA 0.476 5.003 4.527 0.001 0.000 0.330 247 F C 0.513 176.107 175.800 -0.343 0.000 1.082 247 F CA -0.986 56.827 58.000 -0.312 0.000 0.995 247 F CB 1.548 40.296 39.000 -0.419 0.000 1.170 247 F HN -0.407 nan 8.300 nan 0.000 0.478 248 E N 1.972 122.091 120.200 -0.134 0.000 2.263 248 E HA 0.562 4.913 4.350 0.001 0.000 0.268 248 E C -1.629 174.844 176.600 -0.212 0.000 0.884 248 E CA -0.441 55.857 56.400 -0.170 0.000 0.766 248 E CB 1.467 31.088 29.700 -0.131 0.000 1.196 248 E HN 0.459 nan 8.360 nan 0.000 0.416 249 I N 3.236 123.677 120.570 -0.214 0.000 2.328 249 I HA 0.237 4.408 4.170 0.001 0.000 0.287 249 I C -0.119 175.937 176.117 -0.101 0.000 1.012 249 I CA -0.216 60.946 61.300 -0.230 0.000 1.195 249 I CB 1.417 39.237 38.000 -0.300 0.000 1.350 249 I HN 0.432 nan 8.210 nan 0.000 0.464 250 E N 5.596 125.747 120.200 -0.081 0.000 2.146 250 E HA 0.475 4.826 4.350 0.001 0.000 0.282 250 E C 0.608 177.219 176.600 0.018 0.000 0.989 250 E CA -0.184 56.200 56.400 -0.028 0.000 0.799 250 E CB 0.719 30.398 29.700 -0.036 0.000 1.088 250 E HN 0.847 nan 8.360 nan 0.000 0.397 251 G N 4.230 113.053 108.800 0.038 0.000 2.248 251 G HA2 -0.303 3.657 3.960 0.001 0.000 0.263 251 G HA3 -0.303 3.657 3.960 0.001 0.000 0.263 251 G C -0.807 174.159 174.900 0.110 0.000 1.082 251 G CA 0.202 45.332 45.100 0.051 0.000 0.863 251 G HN 0.535 nan 8.290 nan 0.000 0.495 252 Y N 1.148 121.432 120.300 -0.027 0.000 2.383 252 Y HA 0.559 5.110 4.550 0.002 0.000 0.344 252 Y C -0.210 175.675 175.900 -0.025 0.000 0.986 252 Y CA -1.635 56.452 58.100 -0.022 0.000 1.175 252 Y CB 1.528 39.970 38.460 -0.029 0.000 1.152 252 Y HN 0.169 nan 8.280 nan 0.000 0.511 253 D N 9.176 129.393 120.400 -0.306 0.000 2.400 253 D HA 0.323 4.964 4.640 0.001 0.000 0.272 253 D C -3.043 172.988 176.300 -0.448 0.000 1.220 253 D CA -1.869 51.922 54.000 -0.349 0.000 0.897 253 D CB 1.116 41.812 40.800 -0.173 0.000 1.134 253 D HN 0.281 nan 8.370 nan 0.000 0.507 254 P HA 0.220 nan 4.420 nan 0.000 0.278 254 P C 0.075 177.229 177.300 -0.243 0.000 1.258 254 P CA -0.413 62.432 63.100 -0.424 0.000 0.811 254 P CB 1.282 32.648 31.700 -0.557 0.000 1.063 255 H N 0.062 119.070 119.070 -0.104 0.000 2.598 255 H HA 0.181 4.737 4.556 0.001 0.000 0.371 255 H C -1.777 173.527 175.328 -0.041 0.000 1.468 255 H CA -0.687 55.332 56.048 -0.049 0.000 1.454 255 H CB -0.551 29.205 29.762 -0.010 0.000 1.579 255 H HN 0.325 nan 8.280 nan 0.000 0.611 256 P HA 0.062 nan 4.420 nan 0.000 0.274 256 P C 0.130 177.482 177.300 0.087 0.000 1.237 256 P CA -0.316 62.827 63.100 0.073 0.000 0.793 256 P CB 0.276 32.015 31.700 0.064 0.000 0.977 257 G N 1.273 110.118 108.800 0.075 0.000 2.554 257 G HA2 0.355 4.316 3.960 0.001 0.000 0.238 257 G HA3 0.355 4.316 3.960 0.001 0.000 0.238 257 G C -0.553 174.408 174.900 0.102 0.000 1.259 257 G CA -0.337 44.815 45.100 0.087 0.000 0.843 257 G HN 0.416 nan 8.290 nan 0.000 0.582 258 I N 1.722 122.376 120.570 0.140 0.000 2.447 258 I HA 0.241 4.412 4.170 0.001 0.000 0.287 258 I C -0.232 175.995 176.117 0.184 0.000 1.023 258 I CA -1.034 60.374 61.300 0.181 0.000 1.083 258 I CB 2.027 40.211 38.000 0.307 0.000 1.245 258 I HN 0.201 nan 8.210 nan 0.000 0.434 259 K N 4.763 125.223 120.400 0.100 0.000 2.185 259 K HA 0.798 5.119 4.320 0.001 0.000 0.271 259 K C -0.437 176.178 176.600 0.024 0.000 1.013 259 K CA -0.386 55.943 56.287 0.070 0.000 0.943 259 K CB 1.838 34.356 32.500 0.030 0.000 0.998 259 K HN 0.729 nan 8.250 nan 0.000 0.468 260 A N 3.068 125.894 122.820 0.010 0.000 2.547 260 A HA 0.512 4.833 4.320 0.001 0.000 0.297 260 A C -2.665 174.927 177.584 0.014 0.000 1.056 260 A CA -1.237 50.738 52.037 -0.103 0.000 0.688 260 A CB 1.273 19.977 19.000 -0.495 0.000 1.282 260 A HN 0.531 nan 8.150 nan 0.000 0.400 261 P HA 0.350 nan 4.420 nan 0.000 0.279 261 P C -0.310 177.073 177.300 0.138 0.000 1.239 261 P CA -0.115 63.030 63.100 0.076 0.000 0.789 261 P CB 1.516 33.241 31.700 0.041 0.000 0.933 262 V N 2.519 122.471 119.914 0.063 0.000 2.546 262 V HA 0.495 4.616 4.120 0.001 0.000 0.284 262 V C 0.031 176.105 176.094 -0.034 0.000 1.050 262 V CA -0.522 61.813 62.300 0.058 0.000 0.981 262 V CB 0.682 32.570 31.823 0.108 0.000 0.990 262 V HN 0.796 nan 8.190 nan 0.000 0.474 263 A N 7.956 130.676 122.820 -0.166 0.000 2.309 263 A HA 0.661 4.981 4.320 0.001 0.000 0.290 263 A C -0.082 177.523 177.584 0.035 0.000 1.206 263 A CA -0.514 51.379 52.037 -0.241 0.000 0.850 263 A CB -0.025 18.503 19.000 -0.788 0.000 1.118 263 A HN 0.829 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.614 120.570 0.073 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.414 61.300 0.191 0.000 1.566 264 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494