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 1q9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.012 54.000 0.019 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.716 122.296 120.570 0.017 0.000 2.371 2 I HA 0.256 4.425 4.170 -0.000 0.000 0.282 2 I C 0.180 176.303 176.117 0.009 0.000 1.031 2 I CA -0.749 60.555 61.300 0.007 0.000 1.180 2 I CB 1.690 39.694 38.000 0.005 0.000 1.336 2 I HN -0.346 nan 8.210 nan 0.000 0.467 3 V N 7.078 126.999 119.914 0.012 0.000 2.461 3 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 3 V C 0.419 176.527 176.094 0.023 0.000 1.047 3 V CA -0.216 62.096 62.300 0.021 0.000 0.955 3 V CB 1.174 33.012 31.823 0.024 0.000 0.988 3 V HN 0.567 nan 8.190 nan 0.000 0.471 4 M N 4.859 124.478 119.600 0.031 0.000 2.227 4 M HA 0.500 4.979 4.480 -0.000 0.000 0.335 4 M C -0.186 176.149 176.300 0.058 0.000 1.053 4 M CA -0.213 55.106 55.300 0.032 0.000 0.973 4 M CB 1.558 34.165 32.600 0.013 0.000 1.623 4 M HN 0.761 nan 8.290 nan 0.000 0.434 5 S N 3.403 119.141 115.700 0.064 0.000 2.536 5 S HA 0.786 5.256 4.470 -0.000 0.000 0.287 5 S C -0.898 173.759 174.600 0.095 0.000 1.101 5 S CA -0.878 57.369 58.200 0.077 0.000 0.950 5 S CB 2.616 65.856 63.200 0.066 0.000 1.056 5 S HN 0.688 nan 8.310 nan 0.000 0.481 6 Q N 0.845 120.709 119.800 0.107 0.000 2.399 6 Q HA 0.791 5.131 4.340 -0.000 0.000 0.276 6 Q C -1.151 174.921 176.000 0.120 0.000 1.098 6 Q CA -0.877 55.008 55.803 0.136 0.000 0.827 6 Q CB 2.258 31.091 28.738 0.158 0.000 1.386 6 Q HN 0.772 nan 8.270 nan 0.000 0.443 7 S N 1.090 116.871 115.700 0.135 0.000 2.543 7 S HA 0.596 5.065 4.470 -0.000 0.000 0.271 7 S C -2.744 171.918 174.600 0.103 0.000 1.148 7 S CA -1.280 56.980 58.200 0.101 0.000 0.914 7 S CB 1.559 64.810 63.200 0.084 0.000 1.096 7 S HN 0.378 nan 8.310 nan 0.000 0.471 8 P HA 0.353 nan 4.420 nan 0.000 0.277 8 P C 0.259 177.598 177.300 0.065 0.000 1.271 8 P CA -0.415 62.721 63.100 0.061 0.000 0.795 8 P CB 0.765 32.492 31.700 0.046 0.000 1.101 9 S N -0.824 114.908 115.700 0.053 0.000 2.387 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 9 S C 1.061 175.689 174.600 0.047 0.000 1.026 9 S CA 1.090 59.319 58.200 0.048 0.000 0.972 9 S CB -0.364 62.860 63.200 0.039 0.000 0.814 9 S HN 0.802 nan 8.310 nan 0.000 0.477 10 S N -0.015 115.713 115.700 0.047 0.000 2.587 10 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 10 S C -1.168 173.462 174.600 0.051 0.000 1.154 10 S CA -1.166 57.066 58.200 0.053 0.000 0.824 10 S CB 1.543 64.771 63.200 0.047 0.000 1.118 10 S HN 0.494 nan 8.310 nan 0.000 0.462 11 L N -1.923 119.336 121.223 0.059 0.000 2.838 11 L HA 1.030 5.370 4.340 -0.000 0.000 0.266 11 L C -1.399 175.513 176.870 0.069 0.000 1.040 11 L CA -1.293 53.578 54.840 0.053 0.000 0.906 11 L CB 1.076 43.157 42.059 0.037 0.000 1.501 11 L HN 1.209 nan 8.230 nan 0.000 0.407 12 A N 1.017 123.878 122.820 0.068 0.000 2.386 12 A HA 0.921 5.241 4.320 -0.000 0.000 0.311 12 A C -1.188 176.429 177.584 0.056 0.000 1.068 12 A CA -0.642 51.447 52.037 0.086 0.000 0.743 12 A CB 2.066 21.146 19.000 0.132 0.000 1.258 12 A HN 0.646 nan 8.150 nan 0.000 0.429 13 V N 1.038 120.976 119.914 0.041 0.000 2.841 13 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 13 V C 0.288 176.380 176.094 -0.003 0.000 1.090 13 V CA -0.640 61.666 62.300 0.009 0.000 0.930 13 V CB 2.307 34.120 31.823 -0.016 0.000 1.014 13 V HN 0.947 nan 8.190 nan 0.000 0.425 14 S N 2.297 117.987 115.700 -0.016 0.000 2.592 14 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 14 S C 0.471 175.044 174.600 -0.045 0.000 1.326 14 S CA -0.063 58.116 58.200 -0.036 0.000 1.024 14 S CB 1.338 64.518 63.200 -0.033 0.000 0.921 14 S HN 1.147 nan 8.310 nan 0.000 0.527 15 A N 1.375 124.163 122.820 -0.054 0.000 2.540 15 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 15 A C 1.510 179.063 177.584 -0.052 0.000 1.061 15 A CA 0.379 52.385 52.037 -0.053 0.000 0.758 15 A CB -0.982 17.987 19.000 -0.053 0.000 0.991 15 A HN 1.724 nan 8.150 nan 0.000 0.502 16 G N 1.098 109.863 108.800 -0.059 0.000 2.234 16 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 16 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 16 G C 0.156 175.018 174.900 -0.063 0.000 0.997 16 G CA 0.405 45.471 45.100 -0.058 0.000 0.623 16 G HN 0.795 nan 8.290 nan 0.000 0.514 17 E N 0.373 120.535 120.200 -0.063 0.000 2.330 17 E HA 0.527 4.877 4.350 -0.000 0.000 0.256 17 E C 0.242 176.790 176.600 -0.086 0.000 1.146 17 E CA -0.629 55.733 56.400 -0.064 0.000 0.945 17 E CB 0.982 30.652 29.700 -0.048 0.000 1.182 17 E HN 0.438 nan 8.360 nan 0.000 0.480 18 K N 0.285 120.634 120.400 -0.084 0.000 2.098 18 K HA 0.433 4.753 4.320 -0.000 0.000 0.258 18 K C -1.110 175.426 176.600 -0.107 0.000 0.973 18 K CA -0.510 55.712 56.287 -0.108 0.000 0.898 18 K CB 1.056 33.499 32.500 -0.094 0.000 1.057 18 K HN 0.148 nan 8.250 nan 0.000 0.447 19 V N 2.421 122.249 119.914 -0.144 0.000 2.588 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 19 V C -0.611 175.387 176.094 -0.160 0.000 1.042 19 V CA -0.746 61.468 62.300 -0.143 0.000 0.877 19 V CB 1.759 33.472 31.823 -0.183 0.000 0.996 19 V HN 1.012 nan 8.190 nan 0.000 0.425 20 T N 3.681 118.163 114.554 -0.120 0.000 2.881 20 T HA 0.839 5.189 4.350 -0.000 0.000 0.290 20 T C -0.823 173.827 174.700 -0.083 0.000 1.000 20 T CA -0.707 61.324 62.100 -0.116 0.000 0.978 20 T CB 1.587 70.410 68.868 -0.075 0.000 0.997 20 T HN 0.764 nan 8.240 nan 0.000 0.443 21 M N 1.351 120.893 119.600 -0.097 0.000 2.550 21 M HA 0.809 5.289 4.480 -0.000 0.000 0.292 21 M C -1.189 175.177 176.300 0.111 0.000 1.221 21 M CA -0.828 54.473 55.300 0.001 0.000 0.873 21 M CB 2.429 35.027 32.600 -0.003 0.000 1.727 21 M HN 0.444 nan 8.290 nan 0.000 0.459 22 S N 0.744 116.574 115.700 0.215 0.000 2.607 22 S HA 0.797 5.267 4.470 -0.000 0.000 0.303 22 S C -1.383 173.450 174.600 0.388 0.000 1.086 22 S CA -0.718 57.658 58.200 0.293 0.000 0.995 22 S CB 1.970 65.270 63.200 0.168 0.000 1.084 22 S HN 0.858 nan 8.310 nan 0.000 0.507 23 c N 2.633 121.461 118.600 0.380 0.000 2.607 23 c HA 0.687 5.257 4.570 -0.000 0.000 0.350 23 c C -0.973 173.270 174.090 0.254 0.000 1.101 23 c CA -0.678 55.803 56.329 0.253 0.000 1.282 23 c CB 0.177 42.726 42.510 0.064 0.000 1.825 23 c HN 1.018 nan 8.230 nan 0.000 0.460 24 K N 3.873 124.373 120.400 0.166 0.000 2.259 24 K HA 0.729 5.048 4.320 -0.000 0.000 0.252 24 K C -0.709 175.961 176.600 0.116 0.000 0.936 24 K CA -0.051 56.325 56.287 0.148 0.000 0.810 24 K CB 1.835 34.389 32.500 0.092 0.000 1.143 24 K HN 0.728 nan 8.250 nan 0.000 0.427 25 S N 1.053 116.828 115.700 0.126 0.000 2.537 25 S HA 0.164 4.634 4.470 -0.000 0.000 0.301 25 S C 0.814 175.434 174.600 0.034 0.000 1.092 25 S CA -0.508 57.733 58.200 0.068 0.000 1.048 25 S CB 1.363 64.610 63.200 0.077 0.000 1.053 25 S HN 0.715 nan 8.310 nan 0.000 0.501 26 S N 2.769 118.475 115.700 0.011 0.000 2.474 26 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 26 S C 0.527 175.113 174.600 -0.023 0.000 0.997 26 S CA 0.308 58.507 58.200 -0.001 0.000 0.949 26 S CB -0.590 62.611 63.200 0.001 0.000 0.766 26 S HN 0.863 nan 8.310 nan 0.000 0.517 27 Q N -0.009 119.762 119.800 -0.049 0.000 2.456 27 Q HA 0.623 4.963 4.340 -0.000 0.000 0.284 27 Q C -0.891 175.024 176.000 -0.141 0.000 1.061 27 Q CA -0.901 54.845 55.803 -0.096 0.000 0.799 27 Q CB 1.295 29.959 28.738 -0.123 0.000 1.445 27 Q HN -0.001 nan 8.270 nan 0.000 0.411 28 S N 1.102 116.700 115.700 -0.170 0.000 2.552 28 S HA 0.186 4.656 4.470 -0.000 0.000 0.289 28 S C 0.147 174.525 174.600 -0.371 0.000 1.304 28 S CA -0.133 57.965 58.200 -0.171 0.000 1.063 28 S CB -0.067 63.048 63.200 -0.141 0.000 0.848 28 S HN 0.520 nan 8.310 nan 0.000 0.499 29 L N 3.538 124.669 121.223 -0.152 0.000 2.719 29 L HA 0.469 4.809 4.340 -0.000 0.000 0.182 29 L C 0.795 177.663 176.870 -0.003 0.000 1.940 29 L CA -1.262 53.475 54.840 -0.171 0.000 2.839 29 L CB -0.326 41.743 42.059 0.016 0.000 2.949 29 L HN 0.610 nan 8.230 nan 0.000 0.669 30 K N 1.027 121.434 120.400 0.012 0.000 2.510 30 K HA -0.232 4.088 4.320 -0.000 0.000 0.255 30 K C -0.604 176.117 176.600 0.201 0.000 1.060 30 K CA 0.742 57.063 56.287 0.057 0.000 1.094 30 K CB -0.344 32.078 32.500 -0.130 0.000 0.730 30 K HN 0.384 nan 8.250 nan 0.000 0.438 31 N N 1.595 120.471 118.700 0.292 0.000 2.419 31 N HA 0.091 4.831 4.740 -0.000 0.000 0.264 31 N C -0.886 174.930 175.510 0.510 0.000 1.031 31 N CA -0.263 52.988 53.050 0.335 0.000 0.951 31 N CB 0.499 39.244 38.487 0.429 0.000 1.101 31 N HN 0.362 nan 8.380 nan 0.000 0.488 32 Y N 3.244 123.668 120.300 0.207 0.000 2.667 32 Y HA 0.179 4.729 4.550 -0.000 0.000 0.340 32 Y C -0.133 175.750 175.900 -0.028 0.000 1.303 32 Y CA -0.607 57.597 58.100 0.175 0.000 1.769 32 Y CB 0.271 38.846 38.460 0.192 0.000 1.804 32 Y HN 0.265 nan 8.280 nan 0.000 0.451 33 L N 2.361 123.597 121.223 0.021 0.000 2.438 33 L HA 0.778 5.118 4.340 -0.000 0.000 0.270 33 L C -1.251 175.499 176.870 -0.200 0.000 0.972 33 L CA -0.279 54.373 54.840 -0.314 0.000 0.831 33 L CB 1.484 42.964 42.059 -0.965 0.000 1.273 33 L HN 0.364 nan 8.230 nan 0.000 0.405 34 A N 4.290 126.972 122.820 -0.229 0.000 2.384 34 A HA 0.836 5.156 4.320 -0.000 0.000 0.312 34 A C -2.097 175.309 177.584 -0.296 0.000 1.113 34 A CA -0.519 51.417 52.037 -0.168 0.000 0.779 34 A CB 1.151 20.071 19.000 -0.133 0.000 1.307 34 A HN 0.735 nan 8.150 nan 0.000 0.436 35 W N -0.078 121.094 121.300 -0.213 0.000 2.632 35 W HA 0.671 5.331 4.660 -0.000 0.000 0.328 35 W C -1.224 175.097 176.519 -0.329 0.000 1.044 35 W CA 0.099 57.401 57.345 -0.072 0.000 1.225 35 W CB 1.550 31.034 29.460 0.039 0.000 1.396 35 W HN 0.603 nan 8.180 nan 0.000 0.499 36 Y N 1.031 121.605 120.300 0.456 0.000 2.499 36 Y HA 0.372 4.922 4.550 -0.000 0.000 0.347 36 Y C -0.128 175.929 175.900 0.262 0.000 0.987 36 Y CA -1.405 56.877 58.100 0.302 0.000 1.044 36 Y CB 2.163 40.783 38.460 0.266 0.000 1.245 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.649 122.573 119.800 0.206 0.000 2.322 37 Q HA 0.342 4.682 4.340 -0.000 0.000 0.265 37 Q C -1.462 174.502 176.000 -0.059 0.000 0.985 37 Q CA -0.845 54.889 55.803 -0.115 0.000 0.849 37 Q CB 1.653 30.294 28.738 -0.161 0.000 1.274 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 4.224 123.956 119.800 -0.113 0.000 2.413 38 Q HA 0.306 4.646 4.340 -0.000 0.000 0.258 38 Q C -1.187 174.768 176.000 -0.074 0.000 1.037 38 Q CA -0.429 55.361 55.803 -0.021 0.000 0.764 38 Q CB 1.050 29.855 28.738 0.110 0.000 1.217 38 Q HN 0.491 nan 8.270 nan 0.000 0.490 39 K N 3.371 123.734 120.400 -0.062 0.000 2.168 39 K HA 0.293 4.613 4.320 -0.000 0.000 0.258 39 K C -2.393 174.197 176.600 -0.018 0.000 1.010 39 K CA -1.724 54.537 56.287 -0.043 0.000 0.929 39 K CB 0.341 32.826 32.500 -0.025 0.000 0.998 39 K HN 0.417 nan 8.250 nan 0.000 0.479 40 P HA -0.083 nan 4.420 nan 0.000 0.261 40 P C 0.341 177.641 177.300 -0.000 0.000 1.183 40 P CA 1.038 64.141 63.100 0.004 0.000 0.761 40 P CB 0.310 32.014 31.700 0.008 0.000 0.785 41 G N 1.861 110.662 108.800 0.002 0.000 2.162 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 41 G C 0.044 174.936 174.900 -0.012 0.000 0.976 41 G CA -0.111 44.986 45.100 -0.004 0.000 0.655 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 Q N -0.390 119.401 119.800 -0.015 0.000 2.418 42 Q HA 0.689 5.029 4.340 -0.000 0.000 0.276 42 Q C -0.178 175.805 176.000 -0.029 0.000 1.081 42 Q CA -0.649 55.142 55.803 -0.020 0.000 0.864 42 Q CB 1.653 30.381 28.738 -0.017 0.000 1.384 42 Q HN 0.205 nan 8.270 nan 0.000 0.467 43 S N 1.378 117.058 115.700 -0.034 0.000 2.632 43 S HA 0.381 4.851 4.470 -0.000 0.000 0.267 43 S C -2.271 172.307 174.600 -0.036 0.000 1.276 43 S CA -0.956 57.214 58.200 -0.051 0.000 0.998 43 S CB 0.373 63.542 63.200 -0.052 0.000 0.953 43 S HN 0.337 nan 8.310 nan 0.000 0.547 44 P HA 0.204 nan 4.420 nan 0.000 0.269 44 P C -0.740 176.605 177.300 0.075 0.000 1.215 44 P CA -0.214 62.891 63.100 0.008 0.000 0.780 44 P CB 0.410 32.054 31.700 -0.093 0.000 0.898 45 K N 2.414 122.907 120.400 0.155 0.000 2.443 45 K HA 0.364 4.684 4.320 -0.000 0.000 0.252 45 K C -1.098 175.633 176.600 0.218 0.000 0.933 45 K CA -1.007 55.366 56.287 0.144 0.000 0.792 45 K CB 1.191 33.714 32.500 0.039 0.000 1.185 45 K HN 0.260 nan 8.250 nan 0.000 0.425 46 L N 5.705 127.047 121.223 0.198 0.000 2.513 46 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 46 L C 0.027 176.848 176.870 -0.082 0.000 1.187 46 L CA 0.661 55.486 54.840 -0.025 0.000 0.895 46 L CB 0.275 42.333 42.059 -0.002 0.000 1.147 46 L HN 0.853 nan 8.230 nan 0.000 0.483 47 L N 4.985 126.125 121.223 -0.138 0.000 2.541 47 L HA 0.321 4.660 4.340 -0.000 0.000 0.187 47 L C -0.011 176.847 176.870 -0.020 0.000 1.098 47 L CA -0.017 54.765 54.840 -0.096 0.000 0.846 47 L CB 0.204 42.197 42.059 -0.110 0.000 1.151 47 L HN 0.461 nan 8.230 nan 0.000 0.492 48 I N -0.632 119.956 120.570 0.031 0.000 2.730 48 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 48 I C -1.055 175.131 176.117 0.115 0.000 1.089 48 I CA -0.635 60.713 61.300 0.080 0.000 1.041 48 I CB 1.877 39.983 38.000 0.175 0.000 1.235 48 I HN 0.052 nan 8.210 nan 0.000 0.423 49 Y N 0.750 121.039 120.300 -0.018 0.000 2.644 49 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 49 Y C -0.747 175.220 175.900 0.112 0.000 1.119 49 Y CA -1.560 56.486 58.100 -0.090 0.000 1.060 49 Y CB 0.638 38.902 38.460 -0.327 0.000 1.294 49 Y HN 0.572 nan 8.280 nan 0.000 0.472 50 W N 1.214 122.603 121.300 0.149 0.000 5.271 50 W HA -0.267 4.393 4.660 -0.000 0.000 0.364 50 W C 1.234 177.804 176.519 0.085 0.000 1.342 50 W CA 2.658 60.071 57.345 0.113 0.000 0.899 50 W CB -1.919 27.578 29.460 0.061 0.000 2.450 50 W HN 1.669 nan 8.180 nan 0.000 1.508 51 A N -2.125 120.863 122.820 0.279 0.000 3.292 51 A HA -0.416 3.904 4.320 -0.000 0.000 0.241 51 A C 1.656 179.420 177.584 0.300 0.000 0.569 51 A CA 4.030 56.257 52.037 0.318 0.000 1.149 51 A CB -1.963 17.316 19.000 0.465 0.000 1.321 51 A HN 1.509 nan 8.150 nan 0.000 0.679 52 S N -2.575 113.241 115.700 0.193 0.000 2.787 52 S HA 0.421 4.890 4.470 -0.000 0.000 0.255 52 S C 0.232 174.842 174.600 0.016 0.000 1.051 52 S CA 0.913 59.182 58.200 0.114 0.000 1.124 52 S CB 0.108 63.376 63.200 0.112 0.000 1.104 52 S HN 0.850 nan 8.310 nan 0.000 0.623 53 T N 3.532 118.029 114.554 -0.096 0.000 2.749 53 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 53 T C -0.200 174.326 174.700 -0.289 0.000 0.936 53 T CA -0.337 61.614 62.100 -0.248 0.000 1.060 53 T CB 0.808 69.397 68.868 -0.465 0.000 0.904 53 T HN 0.373 nan 8.240 nan 0.000 0.500 54 R N 2.904 123.339 120.500 -0.109 0.000 2.267 54 R HA 0.184 4.524 4.340 -0.000 0.000 0.319 54 R C 0.147 176.453 176.300 0.010 0.000 1.067 54 R CA -0.586 55.495 56.100 -0.031 0.000 0.936 54 R CB 0.491 30.802 30.300 0.018 0.000 1.006 54 R HN 0.480 nan 8.270 nan 0.000 0.452 55 E N 2.380 122.622 120.200 0.069 0.000 2.415 55 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 55 E C -0.781 175.864 176.600 0.074 0.000 1.038 55 E CA 0.380 56.864 56.400 0.140 0.000 0.921 55 E CB 0.867 30.642 29.700 0.125 0.000 0.950 55 E HN 0.535 nan 8.360 nan 0.000 0.438 56 S N 2.280 118.025 115.700 0.075 0.000 2.552 56 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 56 S C 1.054 175.673 174.600 0.032 0.000 1.304 56 S CA 0.649 58.878 58.200 0.049 0.000 1.063 56 S CB 0.416 63.643 63.200 0.044 0.000 0.848 56 S HN 0.842 nan 8.310 nan 0.000 0.499 57 G N 1.607 110.425 108.800 0.029 0.000 2.217 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 57 G C 0.046 174.959 174.900 0.021 0.000 0.990 57 G CA -0.072 45.041 45.100 0.023 0.000 0.627 57 G HN 0.725 nan 8.290 nan 0.000 0.522 58 V N 2.785 122.711 119.914 0.020 0.000 2.432 58 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 58 V C -1.309 174.840 176.094 0.091 0.000 1.043 58 V CA -1.402 60.903 62.300 0.008 0.000 0.925 58 V CB 1.267 33.065 31.823 -0.042 0.000 0.985 58 V HN 0.148 nan 8.190 nan 0.000 0.466 59 P HA -0.033 nan 4.420 nan 0.000 0.266 59 P C 0.384 177.822 177.300 0.229 0.000 1.186 59 P CA 0.093 63.327 63.100 0.224 0.000 0.767 59 P CB 0.431 32.330 31.700 0.331 0.000 0.820 60 D N 3.266 123.735 120.400 0.115 0.000 2.310 60 D HA -0.181 4.458 4.640 -0.000 0.000 0.212 60 D C 1.299 177.617 176.300 0.031 0.000 0.965 60 D CA 0.970 55.013 54.000 0.071 0.000 0.879 60 D CB -0.504 40.316 40.800 0.032 0.000 0.921 60 D HN 0.490 nan 8.370 nan 0.000 0.510 61 R N -0.461 120.027 120.500 -0.020 0.000 2.285 61 R HA 0.023 4.362 4.340 -0.000 0.000 0.213 61 R C -0.123 175.985 176.300 -0.321 0.000 1.068 61 R CA 0.207 56.189 56.100 -0.197 0.000 1.004 61 R CB -0.681 29.437 30.300 -0.302 0.000 0.873 61 R HN 0.061 nan 8.270 nan 0.000 0.467 62 F N 1.423 121.333 119.950 -0.065 0.000 2.405 62 F HA 0.344 4.870 4.527 -0.000 0.000 0.355 62 F C 0.002 175.740 175.800 -0.103 0.000 1.121 62 F CA -0.368 57.570 58.000 -0.103 0.000 1.112 62 F CB 2.042 40.998 39.000 -0.073 0.000 1.126 62 F HN -0.195 nan 8.300 nan 0.000 0.481 63 T N 2.246 116.800 114.554 -0.000 0.000 2.928 63 T HA 0.584 4.933 4.350 -0.000 0.000 0.296 63 T C 0.000 174.652 174.700 -0.080 0.000 1.000 63 T CA -0.909 61.175 62.100 -0.026 0.000 0.989 63 T CB 1.576 70.420 68.868 -0.040 0.000 1.005 63 T HN 0.787 nan 8.240 nan 0.000 0.442 64 G N 1.627 110.409 108.800 -0.030 0.000 2.389 64 G HA2 0.692 4.651 3.960 -0.000 0.000 0.328 64 G HA3 0.692 4.651 3.960 -0.000 0.000 0.328 64 G C -0.432 174.534 174.900 0.109 0.000 1.133 64 G CA -0.546 44.558 45.100 0.006 0.000 0.891 64 G HN 0.904 nan 8.290 nan 0.000 0.485 65 S N -0.438 115.369 115.700 0.179 0.000 2.688 65 S HA 0.952 5.422 4.470 -0.000 0.000 0.275 65 S C 0.022 174.754 174.600 0.221 0.000 1.175 65 S CA -0.002 58.294 58.200 0.161 0.000 0.818 65 S CB 1.537 64.775 63.200 0.064 0.000 1.157 65 S HN 2.567 nan 8.310 nan 0.000 0.482 66 G N -0.305 108.544 108.800 0.082 0.000 2.525 66 G HA2 0.416 4.375 3.960 -0.000 0.000 0.685 66 G HA3 0.416 4.375 3.960 -0.000 0.000 0.685 66 G C -0.504 174.273 174.900 -0.204 0.000 1.290 66 G CA -0.047 44.977 45.100 -0.127 0.000 0.915 66 G HN 1.940 nan 8.290 nan 0.000 0.548 67 S N -1.531 113.818 115.700 -0.586 0.000 2.597 67 S HA 0.770 5.239 4.470 -0.000 0.000 0.274 67 S C 1.024 175.372 174.600 -0.420 0.000 1.132 67 S CA 1.326 59.339 58.200 -0.310 0.000 0.835 67 S CB 0.872 64.026 63.200 -0.077 0.000 1.092 67 S HN 3.049 nan 8.310 nan 0.000 0.457 68 G N 2.264 111.029 108.800 -0.059 0.000 2.687 68 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.303 68 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.303 68 G C 0.954 175.868 174.900 0.023 0.000 1.209 68 G CA 1.585 46.669 45.100 -0.028 0.000 0.968 68 G HN 2.007 nan 8.290 nan 0.000 0.549 69 T N -1.931 112.570 114.554 -0.088 0.000 3.054 69 T HA 0.440 4.790 4.350 -0.000 0.000 0.255 69 T C 0.143 174.827 174.700 -0.026 0.000 1.035 69 T CA 1.080 63.194 62.100 0.023 0.000 0.941 69 T CB 0.523 69.388 68.868 -0.006 0.000 1.026 69 T HN 0.528 nan 8.240 nan 0.000 0.533 70 D N 0.625 120.796 120.400 -0.381 0.000 2.757 70 D HA 0.521 5.161 4.640 -0.000 0.000 0.249 70 D C -1.430 174.444 176.300 -0.710 0.000 1.168 70 D CA -0.334 53.483 54.000 -0.304 0.000 0.870 70 D CB 1.930 42.633 40.800 -0.162 0.000 1.411 70 D HN 0.173 nan 8.370 nan 0.000 0.525 71 F N 0.056 120.093 119.950 0.145 0.000 2.603 71 F HA 0.508 5.035 4.527 -0.000 0.000 0.317 71 F C 0.436 176.452 175.800 0.361 0.000 1.066 71 F CA -0.510 57.643 58.000 0.254 0.000 0.941 71 F CB 2.407 41.576 39.000 0.282 0.000 1.291 71 F HN -0.055 nan 8.300 nan 0.000 0.472 72 T N 2.390 117.251 114.554 0.513 0.000 2.933 72 T HA 0.554 4.904 4.350 -0.000 0.000 0.305 72 T C -1.889 172.775 174.700 -0.060 0.000 1.092 72 T CA -0.472 61.779 62.100 0.252 0.000 1.008 72 T CB 1.940 70.859 68.868 0.084 0.000 1.102 72 T HN 0.461 nan 8.240 nan 0.000 0.469 73 L N 2.906 123.819 121.223 -0.516 0.000 2.325 73 L HA 0.736 5.076 4.340 -0.000 0.000 0.281 73 L C -0.582 176.011 176.870 -0.462 0.000 1.004 73 L CA 0.146 54.475 54.840 -0.852 0.000 0.823 73 L CB 1.526 42.589 42.059 -1.660 0.000 1.236 73 L HN 0.660 nan 8.230 nan 0.000 0.415 74 T N 6.307 120.670 114.554 -0.317 0.000 2.829 74 T HA 0.640 4.989 4.350 -0.000 0.000 0.280 74 T C -0.291 174.240 174.700 -0.282 0.000 0.999 74 T CA -0.191 61.760 62.100 -0.247 0.000 0.983 74 T CB 1.142 69.912 68.868 -0.164 0.000 0.968 74 T HN 0.433 nan 8.240 nan 0.000 0.446 75 I N 3.462 123.835 120.570 -0.328 0.000 2.410 75 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 75 I C 0.734 176.648 176.117 -0.338 0.000 1.009 75 I CA -0.852 60.169 61.300 -0.465 0.000 1.111 75 I CB 1.770 39.428 38.000 -0.569 0.000 1.262 75 I HN 0.666 nan 8.210 nan 0.000 0.443 76 T N 0.682 115.049 114.554 -0.310 0.000 2.934 76 T HA 0.318 4.667 4.350 -0.000 0.000 0.283 76 T C 0.542 175.116 174.700 -0.209 0.000 1.005 76 T CA -0.645 61.330 62.100 -0.208 0.000 1.041 76 T CB 1.458 70.235 68.868 -0.152 0.000 1.042 76 T HN 0.579 nan 8.240 nan 0.000 0.505 77 S N 0.081 115.693 115.700 -0.147 0.000 3.447 77 S HA -0.115 4.355 4.470 -0.000 0.000 0.371 77 S C 0.511 175.025 174.600 -0.142 0.000 0.951 77 S CA 0.103 58.230 58.200 -0.122 0.000 1.269 77 S CB -2.102 61.038 63.200 -0.101 0.000 0.919 77 S HN 0.834 nan 8.310 nan 0.000 0.516 78 V N 1.630 121.455 119.914 -0.150 0.000 2.814 78 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 78 V C 0.946 176.989 176.094 -0.084 0.000 1.089 78 V CA 0.741 62.956 62.300 -0.142 0.000 1.212 78 V CB 0.562 32.318 31.823 -0.112 0.000 0.912 78 V HN 0.607 nan 8.190 nan 0.000 0.497 79 Q N 2.275 122.042 119.800 -0.055 0.000 2.297 79 Q HA 0.607 4.947 4.340 -0.000 0.000 0.269 79 Q C 1.134 177.134 176.000 -0.000 0.000 1.051 79 Q CA -0.297 55.493 55.803 -0.022 0.000 0.869 79 Q CB 1.815 30.552 28.738 -0.002 0.000 1.346 79 Q HN 0.758 nan 8.270 nan 0.000 0.457 80 A N 1.187 124.001 122.820 -0.009 0.000 1.940 80 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 80 A C 1.686 179.280 177.584 0.017 0.000 1.176 80 A CA 2.172 54.203 52.037 -0.010 0.000 0.631 80 A CB -0.635 18.346 19.000 -0.031 0.000 0.814 80 A HN 0.887 nan 8.150 nan 0.000 0.446 81 E N -0.340 119.881 120.200 0.034 0.000 2.472 81 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 81 E C 0.285 176.951 176.600 0.110 0.000 1.046 81 E CA 1.029 57.463 56.400 0.057 0.000 0.871 81 E CB -0.274 29.461 29.700 0.060 0.000 0.806 81 E HN 0.464 nan 8.360 nan 0.000 0.533 82 D N 0.979 121.466 120.400 0.145 0.000 2.363 82 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 82 D C 0.483 176.941 176.300 0.263 0.000 1.020 82 D CA 0.075 54.235 54.000 0.268 0.000 0.892 82 D CB -0.103 40.844 40.800 0.246 0.000 0.900 82 D HN 0.239 nan 8.370 nan 0.000 0.531 83 L N 0.943 122.253 121.223 0.144 0.000 2.628 83 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 83 L C -0.163 176.757 176.870 0.083 0.000 1.209 83 L CA 0.263 55.171 54.840 0.113 0.000 0.930 83 L CB -0.207 41.879 42.059 0.046 0.000 1.183 83 L HN 0.036 nan 8.230 nan 0.000 0.492 84 A N 3.607 126.475 122.820 0.080 0.000 2.452 84 A HA 0.603 4.923 4.320 -0.000 0.000 0.294 84 A C -1.525 175.978 177.584 -0.136 0.000 1.010 84 A CA -0.398 51.579 52.037 -0.099 0.000 0.613 84 A CB 0.387 19.187 19.000 -0.332 0.000 1.363 84 A HN 0.500 nan 8.150 nan 0.000 0.463 85 V N 0.804 120.585 119.914 -0.222 0.000 2.427 85 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 85 V C -1.187 174.662 176.094 -0.410 0.000 1.034 85 V CA -0.155 62.018 62.300 -0.211 0.000 0.893 85 V CB 0.978 32.692 31.823 -0.181 0.000 0.982 85 V HN 0.672 nan 8.190 nan 0.000 0.452 86 Y N 4.020 124.264 120.300 -0.093 0.000 2.331 86 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 86 Y C -0.446 175.466 175.900 0.020 0.000 0.992 86 Y CA -0.495 57.664 58.100 0.098 0.000 1.121 86 Y CB 1.390 39.973 38.460 0.205 0.000 1.184 86 Y HN 0.526 nan 8.280 nan 0.000 0.469 87 Y N 1.910 122.490 120.300 0.467 0.000 2.429 87 Y HA 0.559 5.109 4.550 -0.000 0.000 0.342 87 Y C 0.218 176.314 175.900 0.326 0.000 1.004 87 Y CA -1.296 57.034 58.100 0.383 0.000 1.075 87 Y CB 1.354 40.018 38.460 0.339 0.000 1.214 87 Y HN 0.726 nan 8.280 nan 0.000 0.455 88 c N 1.564 120.239 118.600 0.126 0.000 2.401 88 c HA 0.896 5.466 4.570 -0.000 0.000 0.356 88 c C -0.699 173.321 174.090 -0.115 0.000 1.192 88 c CA -1.093 54.989 56.329 -0.412 0.000 2.028 88 c CB 1.345 43.188 42.510 -1.112 0.000 2.344 88 c HN 0.939 nan 8.230 nan 0.000 0.525 89 K N 1.495 121.738 120.400 -0.261 0.000 2.550 89 K HA 0.399 4.718 4.320 -0.000 0.000 0.252 89 K C -1.314 175.101 176.600 -0.309 0.000 0.943 89 K CA -0.025 56.041 56.287 -0.369 0.000 0.806 89 K CB 1.886 34.035 32.500 -0.585 0.000 1.289 89 K HN 0.994 nan 8.250 nan 0.000 0.435 90 Q N 1.087 120.728 119.800 -0.266 0.000 2.222 90 Q HA 0.415 4.754 4.340 -0.000 0.000 0.252 90 Q C -0.316 175.639 176.000 -0.074 0.000 0.926 90 Q CA -0.300 55.421 55.803 -0.136 0.000 0.899 90 Q CB 1.761 30.451 28.738 -0.078 0.000 1.250 90 Q HN 0.481 nan 8.270 nan 0.000 0.441 91 S N 0.482 116.226 115.700 0.072 0.000 3.021 91 S HA 0.101 4.571 4.470 -0.000 0.000 0.252 91 S C 0.189 174.963 174.600 0.291 0.000 0.996 91 S CA -0.514 57.742 58.200 0.093 0.000 1.084 91 S CB -0.491 62.707 63.200 -0.004 0.000 1.021 91 S HN 0.676 nan 8.310 nan 0.000 0.566 92 Y N 2.776 123.186 120.300 0.184 0.000 2.314 92 Y HA 0.274 4.824 4.550 -0.000 0.000 0.293 92 Y C 0.575 176.527 175.900 0.088 0.000 1.129 92 Y CA 1.108 59.296 58.100 0.147 0.000 1.201 92 Y CB 0.101 38.555 38.460 -0.011 0.000 0.999 92 Y HN 0.535 nan 8.280 nan 0.000 0.541 93 N N 0.750 119.587 118.700 0.228 0.000 2.594 93 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 93 N C -1.057 174.497 175.510 0.073 0.000 1.156 93 N CA -0.251 52.874 53.050 0.125 0.000 0.831 93 N CB 0.491 39.095 38.487 0.195 0.000 1.379 93 N HN 0.241 nan 8.380 nan 0.000 0.536 94 L N 0.153 121.397 121.223 0.036 0.000 7.212 94 L HA -0.372 3.968 4.340 -0.000 0.000 0.055 94 L C -0.450 176.415 176.870 -0.007 0.000 1.466 94 L CA 1.012 55.858 54.840 0.010 0.000 1.613 94 L CB -0.665 41.400 42.059 0.010 0.000 2.769 94 L HN 0.601 nan 8.230 nan 0.000 1.110 95 R N -1.331 119.146 120.500 -0.038 0.000 2.698 95 R HA 0.734 5.074 4.340 -0.000 0.000 0.275 95 R C -1.426 174.798 176.300 -0.126 0.000 1.001 95 R CA -0.427 55.605 56.100 -0.114 0.000 0.896 95 R CB 2.216 32.409 30.300 -0.179 0.000 1.218 95 R HN 0.506 nan 8.270 nan 0.000 0.462 96 T N 1.656 116.082 114.554 -0.213 0.000 3.032 96 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 96 T C -1.238 173.300 174.700 -0.270 0.000 1.078 96 T CA -0.611 61.405 62.100 -0.139 0.000 1.028 96 T CB 0.795 69.636 68.868 -0.045 0.000 1.091 96 T HN 0.197 nan 8.240 nan 0.000 0.457 97 F N 1.370 121.301 119.950 -0.031 0.000 2.397 97 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 97 F C 1.309 177.134 175.800 0.041 0.000 1.090 97 F CA -0.284 57.708 58.000 -0.014 0.000 1.065 97 F CB 1.155 40.108 39.000 -0.077 0.000 1.184 97 F HN 0.731 nan 8.300 nan 0.000 0.499 98 G N 0.468 109.428 108.800 0.266 0.000 2.621 98 G HA2 0.372 4.332 3.960 -0.000 0.000 0.271 98 G HA3 0.372 4.332 3.960 -0.000 0.000 0.271 98 G C 0.967 176.059 174.900 0.320 0.000 1.236 98 G CA -0.288 44.938 45.100 0.210 0.000 0.958 98 G HN 0.910 nan 8.290 nan 0.000 0.512 99 G N -1.514 107.422 108.800 0.226 0.000 2.744 99 G HA2 0.479 4.439 3.960 -0.000 0.000 0.211 99 G HA3 0.479 4.439 3.960 -0.000 0.000 0.211 99 G C 0.981 175.995 174.900 0.191 0.000 1.143 99 G CA 0.945 46.180 45.100 0.225 0.000 0.788 99 G HN 1.945 nan 8.290 nan 0.000 0.534 100 G N -1.676 107.169 108.800 0.075 0.000 2.712 100 G HA2 0.099 4.059 3.960 -0.000 0.000 0.686 100 G HA3 0.099 4.059 3.960 -0.000 0.000 0.686 100 G C -0.575 174.265 174.900 -0.100 0.000 1.321 100 G CA -0.331 44.570 45.100 -0.331 0.000 0.813 100 G HN 0.595 nan 8.290 nan 0.000 0.599 101 T N 1.329 115.845 114.554 -0.062 0.000 2.847 101 T HA 0.502 4.851 4.350 -0.000 0.000 0.291 101 T C 0.182 174.932 174.700 0.084 0.000 0.998 101 T CA -0.537 61.604 62.100 0.068 0.000 0.967 101 T CB 1.404 70.369 68.868 0.162 0.000 0.954 101 T HN 0.725 nan 8.240 nan 0.000 0.441 102 K N 3.855 124.292 120.400 0.061 0.000 2.285 102 K HA 0.459 4.779 4.320 -0.000 0.000 0.286 102 K C -0.702 175.974 176.600 0.126 0.000 1.072 102 K CA -0.727 55.607 56.287 0.078 0.000 0.913 102 K CB 0.369 32.901 32.500 0.052 0.000 1.067 102 K HN 0.342 nan 8.250 nan 0.000 0.479 103 L N 4.321 125.658 121.223 0.189 0.000 2.265 103 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 103 L C -0.526 176.434 176.870 0.149 0.000 1.033 103 L CA 0.131 55.078 54.840 0.180 0.000 0.814 103 L CB 1.211 43.428 42.059 0.264 0.000 1.203 103 L HN 0.741 nan 8.230 nan 0.000 0.423 104 E N 4.561 124.837 120.200 0.127 0.000 2.227 104 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 104 E C -1.222 175.449 176.600 0.118 0.000 0.990 104 E CA -0.911 55.573 56.400 0.141 0.000 0.856 104 E CB 1.331 31.142 29.700 0.184 0.000 1.159 104 E HN 0.520 nan 8.360 nan 0.000 0.401 105 I N 3.373 124.006 120.570 0.105 0.000 2.354 105 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 105 I C 0.237 176.380 176.117 0.044 0.000 0.989 105 I CA -0.489 60.838 61.300 0.046 0.000 1.188 105 I CB 1.064 39.057 38.000 -0.012 0.000 1.342 105 I HN 0.512 nan 8.210 nan 0.000 0.457 106 K N 7.562 127.970 120.400 0.013 0.000 2.174 106 K HA 0.589 4.909 4.320 -0.000 0.000 0.275 106 K C -0.251 176.196 176.600 -0.255 0.000 1.015 106 K CA -0.419 55.845 56.287 -0.039 0.000 0.933 106 K CB 1.365 33.898 32.500 0.054 0.000 1.025 106 K HN 0.813 nan 8.250 nan 0.000 0.463 107 R N 1.375 121.513 120.500 -0.603 0.000 2.846 107 R HA 0.618 4.957 4.340 -0.000 0.000 0.263 107 R C -1.345 174.731 176.300 -0.373 0.000 1.080 107 R CA -1.101 54.717 56.100 -0.470 0.000 0.961 107 R CB 0.669 30.669 30.300 -0.501 0.000 1.231 107 R HN 0.471 nan 8.270 nan 0.000 0.465 108 A N 1.067 123.784 122.820 -0.171 0.000 2.425 108 A HA 0.222 4.542 4.320 -0.000 0.000 0.249 108 A C -0.590 177.041 177.584 0.078 0.000 1.084 108 A CA -0.306 51.718 52.037 -0.023 0.000 0.781 108 A CB -0.104 18.897 19.000 0.001 0.000 1.019 108 A HN 0.662 nan 8.150 nan 0.000 0.490 109 D N 0.460 120.984 120.400 0.206 0.000 2.478 109 D HA 0.400 5.040 4.640 -0.000 0.000 0.234 109 D C 0.157 176.624 176.300 0.279 0.000 1.154 109 D CA 1.612 55.818 54.000 0.344 0.000 0.874 109 D CB 0.740 41.698 40.800 0.265 0.000 1.198 109 D HN 0.771 nan 8.370 nan 0.000 0.455 110 A N 0.878 123.918 122.820 0.367 0.000 2.459 110 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 110 A C -0.429 177.310 177.584 0.257 0.000 1.039 110 A CA -0.649 51.543 52.037 0.258 0.000 0.698 110 A CB 1.452 20.576 19.000 0.207 0.000 1.261 110 A HN 0.555 nan 8.150 nan 0.000 0.405 111 A N 3.709 126.632 122.820 0.173 0.000 2.407 111 A HA 0.699 5.019 4.320 -0.000 0.000 0.248 111 A C -2.163 175.450 177.584 0.048 0.000 1.082 111 A CA -1.084 51.007 52.037 0.090 0.000 0.785 111 A CB -0.329 18.724 19.000 0.088 0.000 1.020 111 A HN 0.605 nan 8.150 nan 0.000 0.489 112 P HA 0.264 nan 4.420 nan 0.000 0.276 112 P C -0.588 176.736 177.300 0.039 0.000 1.244 112 P CA -0.102 63.021 63.100 0.037 0.000 0.801 112 P CB 0.900 32.484 31.700 -0.192 0.000 1.006 113 T N 1.239 115.844 114.554 0.086 0.000 2.756 113 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 113 T C -0.028 174.717 174.700 0.076 0.000 0.985 113 T CA -0.315 61.825 62.100 0.067 0.000 0.955 113 T CB 0.323 69.237 68.868 0.077 0.000 0.930 113 T HN 0.072 nan 8.240 nan 0.000 0.451 114 V N 3.499 123.434 119.914 0.034 0.000 2.472 114 V HA 0.632 4.752 4.120 -0.000 0.000 0.290 114 V C 0.106 176.211 176.094 0.018 0.000 1.037 114 V CA -0.620 61.694 62.300 0.024 0.000 0.908 114 V CB 1.783 33.577 31.823 -0.048 0.000 0.985 114 V HN 0.908 nan 8.190 nan 0.000 0.454 115 S N 4.576 120.305 115.700 0.047 0.000 2.547 115 S HA 0.672 5.142 4.470 -0.000 0.000 0.281 115 S C -0.704 173.746 174.600 -0.252 0.000 1.118 115 S CA -0.400 57.746 58.200 -0.090 0.000 0.947 115 S CB 1.873 65.136 63.200 0.105 0.000 1.053 115 S HN 0.690 nan 8.310 nan 0.000 0.482 116 I N 2.799 123.086 120.570 -0.471 0.000 2.530 116 I HA 0.675 4.845 4.170 -0.000 0.000 0.297 116 I C -1.902 173.803 176.117 -0.686 0.000 1.011 116 I CA -1.079 60.032 61.300 -0.314 0.000 1.107 116 I CB 0.946 38.949 38.000 0.005 0.000 1.285 116 I HN 0.562 nan 8.210 nan 0.000 0.436 117 F N 6.808 126.733 119.950 -0.040 0.000 2.539 117 F HA 0.562 5.089 4.527 -0.000 0.000 0.318 117 F C -2.373 173.264 175.800 -0.272 0.000 1.135 117 F CA -2.216 55.679 58.000 -0.175 0.000 0.915 117 F CB 1.380 40.264 39.000 -0.193 0.000 1.176 117 F HN 0.252 nan 8.300 nan 0.000 0.440 118 P HA 0.306 nan 4.420 nan 0.000 0.276 118 P C -2.629 174.493 177.300 -0.298 0.000 1.252 118 P CA -1.477 61.211 63.100 -0.687 0.000 0.802 118 P CB 0.192 31.252 31.700 -1.067 0.000 1.035 119 P HA 0.066 nan 4.420 nan 0.000 0.269 119 P C -0.198 176.987 177.300 -0.193 0.000 1.209 119 P CA 0.107 63.031 63.100 -0.294 0.000 0.776 119 P CB 0.192 31.581 31.700 -0.519 0.000 0.876 120 S N 0.285 115.900 115.700 -0.142 0.000 2.617 120 S HA 0.163 4.633 4.470 -0.000 0.000 0.269 120 S C 1.414 175.969 174.600 -0.076 0.000 1.292 120 S CA 0.084 58.229 58.200 -0.092 0.000 1.010 120 S CB 0.730 63.885 63.200 -0.075 0.000 0.944 120 S HN 0.474 nan 8.310 nan 0.000 0.536 121 S N 0.767 116.439 115.700 -0.046 0.000 2.399 121 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 121 S C 1.609 176.190 174.600 -0.032 0.000 1.022 121 S CA 0.949 59.132 58.200 -0.028 0.000 0.983 121 S CB -0.795 62.397 63.200 -0.013 0.000 0.803 121 S HN 0.887 nan 8.310 nan 0.000 0.480 122 E N 1.494 121.673 120.200 -0.036 0.000 2.268 122 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 122 E C 2.070 178.645 176.600 -0.042 0.000 0.995 122 E CA 1.116 57.496 56.400 -0.034 0.000 0.836 122 E CB -0.442 29.239 29.700 -0.031 0.000 0.763 122 E HN 0.822 nan 8.360 nan 0.000 0.491 123 Q N 0.829 120.593 119.800 -0.060 0.000 2.123 123 Q HA 0.018 4.358 4.340 -0.000 0.000 0.196 123 Q C 2.435 178.394 176.000 -0.068 0.000 0.958 123 Q CA 0.293 56.053 55.803 -0.071 0.000 0.841 123 Q CB 0.060 28.738 28.738 -0.099 0.000 0.915 123 Q HN 0.276 nan 8.270 nan 0.000 0.455 124 L N 0.411 121.591 121.223 -0.072 0.000 2.083 124 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 124 L C 2.645 179.503 176.870 -0.020 0.000 1.083 124 L CA 1.557 56.367 54.840 -0.049 0.000 0.752 124 L CB -0.635 41.407 42.059 -0.029 0.000 0.899 124 L HN 0.328 nan 8.230 nan 0.000 0.433 125 T N -0.916 113.627 114.554 -0.018 0.000 2.778 125 T HA -0.178 4.171 4.350 -0.000 0.000 0.269 125 T C 1.836 176.530 174.700 -0.011 0.000 1.050 125 T CA 1.732 63.826 62.100 -0.009 0.000 1.137 125 T CB -0.129 68.733 68.868 -0.011 0.000 0.860 125 T HN 0.556 nan 8.240 nan 0.000 0.468 126 S N -0.945 114.744 115.700 -0.019 0.000 2.575 126 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 126 S C 1.668 176.259 174.600 -0.016 0.000 0.966 126 S CA 0.644 58.834 58.200 -0.017 0.000 0.911 126 S CB 0.115 63.302 63.200 -0.023 0.000 0.780 126 S HN 0.879 nan 8.310 nan 0.000 0.514 127 G N -0.235 108.556 108.800 -0.014 0.000 2.179 127 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.220 127 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.220 127 G C 0.293 175.183 174.900 -0.017 0.000 0.990 127 G CA -0.320 44.776 45.100 -0.008 0.000 0.646 127 G HN 1.109 nan 8.290 nan 0.000 0.517 128 G N -0.795 107.981 108.800 -0.041 0.000 2.568 128 G HA2 0.889 4.849 3.960 -0.000 0.000 0.313 128 G HA3 0.889 4.849 3.960 -0.000 0.000 0.313 128 G C -0.482 174.343 174.900 -0.124 0.000 1.227 128 G CA -0.086 44.975 45.100 -0.065 0.000 0.979 128 G HN 1.651 nan 8.290 nan 0.000 0.486 129 A N 0.367 123.083 122.820 -0.173 0.000 2.476 129 A HA 0.703 5.022 4.320 -0.000 0.000 0.280 129 A C -0.399 177.000 177.584 -0.310 0.000 1.081 129 A CA -0.437 51.396 52.037 -0.340 0.000 0.753 129 A CB 1.225 19.890 19.000 -0.558 0.000 1.248 129 A HN 0.717 nan 8.150 nan 0.000 0.424 130 S N 0.928 116.460 115.700 -0.280 0.000 2.454 130 S HA 0.630 5.100 4.470 -0.000 0.000 0.306 130 S C -0.195 174.265 174.600 -0.233 0.000 1.100 130 S CA -0.500 57.562 58.200 -0.229 0.000 1.087 130 S CB 1.519 64.623 63.200 -0.160 0.000 1.019 130 S HN 0.655 nan 8.310 nan 0.000 0.480 131 V N 3.746 123.523 119.914 -0.229 0.000 2.435 131 V HA 0.546 4.666 4.120 -0.000 0.000 0.290 131 V C -0.289 175.805 176.094 0.000 0.000 1.030 131 V CA -0.643 61.608 62.300 -0.081 0.000 0.881 131 V CB 1.560 33.370 31.823 -0.021 0.000 0.983 131 V HN 0.658 nan 8.190 nan 0.000 0.445 132 V N 3.413 123.417 119.914 0.150 0.000 2.628 132 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 132 V C -0.369 175.869 176.094 0.240 0.000 1.045 132 V CA -0.509 61.869 62.300 0.129 0.000 0.905 132 V CB 1.952 33.676 31.823 -0.164 0.000 0.997 132 V HN 1.006 nan 8.190 nan 0.000 0.436 133 c N 5.667 124.386 118.600 0.198 0.000 2.396 133 c HA 0.754 5.324 4.570 -0.000 0.000 0.321 133 c C -0.945 173.173 174.090 0.046 0.000 1.233 133 c CA -0.610 55.767 56.329 0.080 0.000 1.440 133 c CB 0.070 42.563 42.510 -0.028 0.000 2.110 133 c HN 0.665 nan 8.230 nan 0.000 0.473 134 F N 5.767 125.848 119.950 0.218 0.000 2.436 134 F HA 0.675 5.202 4.527 -0.000 0.000 0.340 134 F C -0.097 175.750 175.800 0.078 0.000 1.113 134 F CA -1.087 57.005 58.000 0.153 0.000 1.022 134 F CB 1.421 40.549 39.000 0.213 0.000 1.128 134 F HN 0.246 nan 8.300 nan 0.000 0.466 135 L N 4.949 126.329 121.223 0.263 0.000 2.366 135 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 135 L C -0.530 176.533 176.870 0.323 0.000 1.010 135 L CA -0.451 54.483 54.840 0.158 0.000 0.879 135 L CB 0.403 42.434 42.059 -0.048 0.000 1.228 135 L HN 0.408 nan 8.230 nan 0.000 0.439 136 N N 2.022 120.875 118.700 0.256 0.000 2.417 136 N HA 0.357 5.097 4.740 -0.000 0.000 0.300 136 N C -0.246 175.382 175.510 0.198 0.000 1.102 136 N CA -0.757 52.412 53.050 0.198 0.000 0.886 136 N CB 1.088 39.627 38.487 0.086 0.000 1.203 136 N HN 0.315 nan 8.380 nan 0.000 0.496 137 N N -0.096 118.642 118.700 0.064 0.000 2.671 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.261 137 N C -1.371 174.205 175.510 0.109 0.000 1.053 137 N CA 0.745 53.805 53.050 0.017 0.000 0.732 137 N CB -1.479 37.026 38.487 0.031 0.000 0.887 137 N HN 0.489 nan 8.380 nan 0.000 0.546 138 F N -1.922 118.076 119.950 0.080 0.000 2.631 138 F HA 0.863 5.390 4.527 -0.000 0.000 0.328 138 F C -0.451 175.515 175.800 0.277 0.000 1.067 138 F CA -1.436 56.592 58.000 0.047 0.000 0.969 138 F CB 1.475 40.328 39.000 -0.246 0.000 1.332 138 F HN 0.019 nan 8.300 nan 0.000 0.490 139 Y N 1.629 122.192 120.300 0.438 0.000 2.474 139 Y HA 0.490 5.039 4.550 -0.000 0.000 0.326 139 Y C -3.025 173.214 175.900 0.564 0.000 1.160 139 Y CA -2.246 56.135 58.100 0.468 0.000 1.056 139 Y CB 2.369 40.991 38.460 0.270 0.000 1.330 139 Y HN 0.534 nan 8.280 nan 0.000 0.447 140 P HA 0.130 nan 4.420 nan 0.000 0.275 140 P C -0.072 177.233 177.300 0.007 0.000 1.266 140 P CA -0.125 62.611 63.100 -0.607 0.000 0.793 140 P CB 1.369 32.812 31.700 -0.430 0.000 1.074 141 K N -0.230 119.957 120.400 -0.355 0.000 2.152 141 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 141 K C 0.591 177.330 176.600 0.231 0.000 1.048 141 K CA 1.080 57.191 56.287 -0.293 0.000 0.933 141 K CB -0.521 31.386 32.500 -0.989 0.000 0.721 141 K HN 0.422 nan 8.250 nan 0.000 0.447 142 D N 0.843 121.280 120.400 0.062 0.000 2.450 142 D HA 0.098 4.737 4.640 -0.000 0.000 0.247 142 D C -0.681 175.771 176.300 0.253 0.000 1.162 142 D CA 0.502 54.565 54.000 0.105 0.000 0.879 142 D CB 0.357 41.143 40.800 -0.023 0.000 1.163 142 D HN 0.248 nan 8.370 nan 0.000 0.472 143 I N 2.770 123.518 120.570 0.296 0.000 2.984 143 I HA 0.268 4.438 4.170 -0.000 0.000 0.303 143 I C -1.693 174.508 176.117 0.140 0.000 1.381 143 I CA -0.855 60.546 61.300 0.169 0.000 0.988 143 I CB 1.960 39.904 38.000 -0.093 0.000 1.307 143 I HN 0.342 nan 8.210 nan 0.000 0.460 144 N N 4.982 123.703 118.700 0.035 0.000 2.321 144 N HA 0.610 5.350 4.740 -0.000 0.000 0.299 144 N C -1.985 173.496 175.510 -0.047 0.000 1.048 144 N CA -0.281 52.785 53.050 0.026 0.000 0.836 144 N CB 2.334 40.828 38.487 0.013 0.000 1.269 144 N HN 0.333 nan 8.380 nan 0.000 0.486 145 V N 2.963 122.851 119.914 -0.043 0.000 2.604 145 V HA 0.505 4.624 4.120 -0.000 0.000 0.305 145 V C -0.367 175.670 176.094 -0.095 0.000 1.043 145 V CA -0.721 61.501 62.300 -0.129 0.000 0.888 145 V CB 1.928 33.654 31.823 -0.162 0.000 0.995 145 V HN 0.579 nan 8.190 nan 0.000 0.429 146 K N 2.868 123.161 120.400 -0.179 0.000 2.422 146 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 146 K C -1.831 174.645 176.600 -0.207 0.000 0.933 146 K CA -0.570 55.663 56.287 -0.090 0.000 0.798 146 K CB 2.768 35.237 32.500 -0.051 0.000 1.238 146 K HN 0.587 nan 8.250 nan 0.000 0.428 147 W N 2.275 123.566 121.300 -0.014 0.000 2.478 147 W HA 0.380 5.040 4.660 -0.000 0.000 0.318 147 W C -0.107 176.384 176.519 -0.046 0.000 1.062 147 W CA -0.521 56.816 57.345 -0.014 0.000 1.210 147 W CB 1.418 30.886 29.460 0.012 0.000 1.325 147 W HN 0.174 nan 8.180 nan 0.000 0.496 148 K N 4.200 124.689 120.400 0.148 0.000 2.324 148 K HA 0.629 4.949 4.320 -0.000 0.000 0.253 148 K C -0.937 175.621 176.600 -0.070 0.000 0.932 148 K CA -0.843 55.451 56.287 0.012 0.000 0.799 148 K CB 2.209 34.681 32.500 -0.046 0.000 1.154 148 K HN 0.357 nan 8.250 nan 0.000 0.425 149 I N 2.591 123.046 120.570 -0.191 0.000 2.418 149 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 149 I C -0.509 175.375 176.117 -0.389 0.000 1.008 149 I CA -0.456 60.582 61.300 -0.437 0.000 1.104 149 I CB 1.652 39.345 38.000 -0.511 0.000 1.264 149 I HN 0.679 nan 8.210 nan 0.000 0.438 150 D N 5.331 125.511 120.400 -0.366 0.000 2.751 150 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 150 D C 1.157 177.366 176.300 -0.152 0.000 1.149 150 D CA 1.759 55.632 54.000 -0.212 0.000 0.682 150 D CB -0.817 39.904 40.800 -0.132 0.000 1.068 150 D HN 1.143 nan 8.370 nan 0.000 0.429 151 G N -1.720 106.991 108.800 -0.149 0.000 2.199 151 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.254 151 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.254 151 G C 0.376 175.223 174.900 -0.089 0.000 0.982 151 G CA 0.480 45.519 45.100 -0.102 0.000 0.632 151 G HN 0.590 nan 8.290 nan 0.000 0.529 152 S N 0.648 116.281 115.700 -0.111 0.000 2.442 152 S HA 0.512 4.982 4.470 -0.000 0.000 0.297 152 S C 0.091 174.649 174.600 -0.069 0.000 1.131 152 S CA -0.466 57.682 58.200 -0.086 0.000 1.092 152 S CB 2.045 65.186 63.200 -0.099 0.000 0.998 152 S HN 0.524 nan 8.310 nan 0.000 0.478 153 E N 2.120 122.300 120.200 -0.033 0.000 2.415 153 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 153 E C -0.016 176.590 176.600 0.009 0.000 1.038 153 E CA -0.021 56.382 56.400 0.005 0.000 0.921 153 E CB 0.537 30.245 29.700 0.012 0.000 0.950 153 E HN 0.518 nan 8.360 nan 0.000 0.438 154 R N 2.443 122.976 120.500 0.055 0.000 2.574 154 R HA 0.109 4.449 4.340 -0.000 0.000 0.288 154 R C 0.250 176.599 176.300 0.082 0.000 1.004 154 R CA -0.258 55.866 56.100 0.040 0.000 0.895 154 R CB 0.910 31.217 30.300 0.012 0.000 1.191 154 R HN 0.722 nan 8.270 nan 0.000 0.444 155 Q N 1.987 121.820 119.800 0.054 0.000 2.353 155 Q HA 0.135 4.475 4.340 -0.000 0.000 0.240 155 Q C -0.321 175.703 176.000 0.040 0.000 0.868 155 Q CA -0.442 55.402 55.803 0.068 0.000 0.944 155 Q CB 0.231 29.006 28.738 0.061 0.000 1.104 155 Q HN 0.556 nan 8.270 nan 0.000 0.531 156 N N 1.256 119.966 118.700 0.017 0.000 2.530 156 N HA 0.229 4.969 4.740 -0.000 0.000 0.273 156 N C 0.765 176.261 175.510 -0.023 0.000 1.173 156 N CA 0.804 53.857 53.050 0.004 0.000 0.967 156 N CB 1.033 39.523 38.487 0.005 0.000 1.109 156 N HN 0.356 nan 8.380 nan 0.000 0.453 157 G N -0.312 108.474 108.800 -0.024 0.000 2.136 157 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 157 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 157 G C -0.594 174.252 174.900 -0.090 0.000 0.989 157 G CA 0.249 45.318 45.100 -0.053 0.000 0.682 157 G HN 0.601 nan 8.290 nan 0.000 0.522 158 V N 1.329 121.213 119.914 -0.050 0.000 2.370 158 V HA 0.688 4.807 4.120 -0.000 0.000 0.283 158 V C 0.506 176.623 176.094 0.038 0.000 1.023 158 V CA -0.600 61.677 62.300 -0.038 0.000 0.857 158 V CB 1.651 33.505 31.823 0.051 0.000 0.985 158 V HN 0.304 nan 8.190 nan 0.000 0.443 159 L N 5.317 126.566 121.223 0.042 0.000 2.346 159 L HA 0.651 4.991 4.340 -0.000 0.000 0.276 159 L C -0.435 176.502 176.870 0.111 0.000 1.006 159 L CA -0.549 54.338 54.840 0.078 0.000 0.817 159 L CB 2.062 44.153 42.059 0.053 0.000 1.272 159 L HN 0.564 nan 8.230 nan 0.000 0.421 160 N N 1.186 119.971 118.700 0.142 0.000 2.319 160 N HA 0.523 5.263 4.740 -0.000 0.000 0.305 160 N C -1.218 174.403 175.510 0.185 0.000 1.103 160 N CA -0.458 52.664 53.050 0.120 0.000 0.815 160 N CB 2.365 40.916 38.487 0.108 0.000 1.288 160 N HN 0.434 nan 8.380 nan 0.000 0.493 161 S N 0.809 116.577 115.700 0.112 0.000 2.614 161 S HA 0.458 4.928 4.470 -0.000 0.000 0.275 161 S C -1.635 173.092 174.600 0.211 0.000 1.161 161 S CA -0.745 57.597 58.200 0.237 0.000 0.969 161 S CB 0.647 63.948 63.200 0.169 0.000 1.059 161 S HN 0.415 nan 8.310 nan 0.000 0.482 162 W N 3.726 125.100 121.300 0.123 0.000 2.496 162 W HA 0.334 4.993 4.660 -0.000 0.000 0.327 162 W C 0.856 177.445 176.519 0.116 0.000 1.086 162 W CA -0.707 56.721 57.345 0.138 0.000 1.222 162 W CB 1.898 31.428 29.460 0.116 0.000 1.304 162 W HN 0.785 nan 8.180 nan 0.000 0.547 163 T N -0.869 113.877 114.554 0.320 0.000 2.816 163 T HA 0.137 4.487 4.350 -0.000 0.000 0.282 163 T C 0.133 174.988 174.700 0.259 0.000 0.993 163 T CA -0.675 61.547 62.100 0.203 0.000 0.994 163 T CB 1.296 70.221 68.868 0.094 0.000 1.025 163 T HN 0.216 nan 8.240 nan 0.000 0.529 164 D N 0.494 120.987 120.400 0.154 0.000 2.358 164 D HA 0.115 4.755 4.640 -0.000 0.000 0.244 164 D C 0.410 176.729 176.300 0.031 0.000 1.163 164 D CA -0.217 53.869 54.000 0.142 0.000 0.945 164 D CB 0.656 41.500 40.800 0.073 0.000 1.152 164 D HN 0.647 nan 8.370 nan 0.000 0.451 165 Q N 0.559 120.300 119.800 -0.099 0.000 2.386 165 Q HA -0.053 4.286 4.340 -0.000 0.000 0.282 165 Q C -0.675 175.183 176.000 -0.237 0.000 1.050 165 Q CA 0.084 55.600 55.803 -0.478 0.000 0.918 165 Q CB 0.578 29.028 28.738 -0.479 0.000 1.266 165 Q HN 0.299 nan 8.270 nan 0.000 0.423 166 D N 0.453 120.702 120.400 -0.251 0.000 2.351 166 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 166 D C 0.204 176.443 176.300 -0.102 0.000 1.137 166 D CA 0.196 54.113 54.000 -0.140 0.000 0.879 166 D CB 0.931 41.654 40.800 -0.128 0.000 1.181 166 D HN 0.470 nan 8.370 nan 0.000 0.448 167 S N 2.447 118.110 115.700 -0.062 0.000 2.507 167 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 167 S C 1.420 176.000 174.600 -0.032 0.000 0.988 167 S CA 0.629 58.808 58.200 -0.035 0.000 0.944 167 S CB 0.010 63.199 63.200 -0.017 0.000 0.762 167 S HN 0.433 nan 8.310 nan 0.000 0.526 168 K N 1.916 122.290 120.400 -0.043 0.000 2.286 168 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 168 K C 0.904 177.476 176.600 -0.048 0.000 1.078 168 K CA 1.245 57.510 56.287 -0.037 0.000 0.957 168 K CB -0.028 32.453 32.500 -0.031 0.000 1.018 168 K HN 0.273 nan 8.250 nan 0.000 0.484 169 D N -1.146 119.217 120.400 -0.062 0.000 2.398 169 D HA 0.145 4.785 4.640 -0.000 0.000 0.210 169 D C -0.392 175.850 176.300 -0.097 0.000 1.094 169 D CA 0.243 54.203 54.000 -0.067 0.000 0.839 169 D CB 0.291 41.060 40.800 -0.050 0.000 0.963 169 D HN 0.049 nan 8.370 nan 0.000 0.506 170 S N -0.895 114.733 115.700 -0.120 0.000 3.476 170 S HA -0.192 4.278 4.470 -0.000 0.000 0.309 170 S C 0.598 175.093 174.600 -0.175 0.000 1.222 170 S CA 1.122 59.225 58.200 -0.162 0.000 0.922 170 S CB -2.638 60.460 63.200 -0.170 0.000 1.023 170 S HN 0.855 nan 8.310 nan 0.000 0.591 171 T N -1.403 113.048 114.554 -0.171 0.000 2.912 171 T HA 0.757 5.107 4.350 -0.000 0.000 0.280 171 T C -0.205 174.255 174.700 -0.399 0.000 0.989 171 T CA -0.622 61.397 62.100 -0.135 0.000 0.995 171 T CB 1.042 69.871 68.868 -0.066 0.000 1.077 171 T HN 0.172 nan 8.240 nan 0.000 0.531 172 Y N -0.757 119.361 120.300 -0.304 0.000 2.621 172 Y HA 0.689 5.238 4.550 -0.000 0.000 0.334 172 Y C 0.570 176.032 175.900 -0.729 0.000 1.074 172 Y CA -0.820 57.021 58.100 -0.432 0.000 1.149 172 Y CB 2.492 40.682 38.460 -0.450 0.000 1.302 172 Y HN 0.790 nan 8.280 nan 0.000 0.501 173 S N 1.621 117.181 115.700 -0.233 0.000 2.588 173 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 173 S C -1.448 173.188 174.600 0.060 0.000 1.130 173 S CA -0.879 57.274 58.200 -0.079 0.000 0.855 173 S CB 2.046 65.225 63.200 -0.036 0.000 1.116 173 S HN 0.595 nan 8.310 nan 0.000 0.472 174 M N 1.812 121.488 119.600 0.125 0.000 2.484 174 M HA 0.538 5.018 4.480 -0.000 0.000 0.289 174 M C -1.581 174.721 176.300 0.002 0.000 1.206 174 M CA -0.360 54.841 55.300 -0.164 0.000 0.892 174 M CB 2.258 34.447 32.600 -0.685 0.000 1.712 174 M HN 0.664 nan 8.290 nan 0.000 0.462 175 S N 1.272 116.980 115.700 0.014 0.000 2.482 175 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 175 S C -1.272 173.378 174.600 0.084 0.000 1.091 175 S CA -0.382 57.934 58.200 0.193 0.000 1.057 175 S CB 1.650 65.025 63.200 0.292 0.000 1.031 175 S HN 0.657 nan 8.310 nan 0.000 0.485 176 S N 2.807 118.598 115.700 0.151 0.000 2.605 176 S HA 0.651 5.121 4.470 -0.000 0.000 0.308 176 S C -1.121 173.686 174.600 0.344 0.000 1.113 176 S CA -0.408 57.938 58.200 0.244 0.000 1.049 176 S CB 1.026 64.407 63.200 0.301 0.000 1.001 176 S HN 0.709 nan 8.310 nan 0.000 0.480 177 T N 5.128 119.789 114.554 0.179 0.000 2.809 177 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 177 T C -1.015 173.565 174.700 -0.199 0.000 0.992 177 T CA -0.412 61.695 62.100 0.011 0.000 0.957 177 T CB 1.091 69.953 68.868 -0.009 0.000 0.942 177 T HN 0.531 nan 8.240 nan 0.000 0.439 178 L N 4.016 124.923 121.223 -0.527 0.000 2.287 178 L HA 0.630 4.970 4.340 -0.000 0.000 0.287 178 L C -0.352 176.288 176.870 -0.385 0.000 1.022 178 L CA 0.158 54.592 54.840 -0.676 0.000 0.814 178 L CB 1.134 42.373 42.059 -1.368 0.000 1.217 178 L HN 0.563 nan 8.230 nan 0.000 0.420 179 T N 6.296 120.706 114.554 -0.240 0.000 2.779 179 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 179 T C -0.646 173.990 174.700 -0.107 0.000 0.987 179 T CA -0.468 61.536 62.100 -0.160 0.000 0.966 179 T CB 1.113 69.914 68.868 -0.111 0.000 0.933 179 T HN 0.305 nan 8.240 nan 0.000 0.442 180 L N 2.351 123.524 121.223 -0.082 0.000 2.303 180 L HA 0.640 4.979 4.340 -0.000 0.000 0.256 180 L C 0.930 177.799 176.870 -0.003 0.000 1.034 180 L CA -0.995 53.841 54.840 -0.006 0.000 0.832 180 L CB 1.300 43.411 42.059 0.086 0.000 1.403 180 L HN 0.773 nan 8.230 nan 0.000 0.419 181 T N -2.835 111.743 114.554 0.039 0.000 2.849 181 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 181 T C 0.997 175.744 174.700 0.078 0.000 1.004 181 T CA -0.444 61.678 62.100 0.036 0.000 1.021 181 T CB 1.543 70.435 68.868 0.040 0.000 1.013 181 T HN 0.688 nan 8.240 nan 0.000 0.527 182 K N 0.425 120.863 120.400 0.064 0.000 2.057 182 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 182 K C 1.450 178.135 176.600 0.142 0.000 1.049 182 K CA 1.780 58.136 56.287 0.115 0.000 0.931 182 K CB -0.372 32.170 32.500 0.070 0.000 0.714 182 K HN 0.620 nan 8.250 nan 0.000 0.440 183 D N 0.562 121.014 120.400 0.087 0.000 2.133 183 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 183 D C 1.838 178.186 176.300 0.079 0.000 0.997 183 D CA 1.331 55.371 54.000 0.066 0.000 0.840 183 D CB -0.086 40.739 40.800 0.042 0.000 0.947 183 D HN 0.341 nan 8.370 nan 0.000 0.452 184 E N -0.603 119.667 120.200 0.117 0.000 2.076 184 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 184 E C 1.943 178.692 176.600 0.249 0.000 0.979 184 E CA 0.540 57.034 56.400 0.157 0.000 0.807 184 E CB -0.489 29.309 29.700 0.163 0.000 0.761 184 E HN 0.332 nan 8.360 nan 0.000 0.454 185 Y N 1.702 122.086 120.300 0.139 0.000 2.207 185 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 185 Y C 1.433 177.445 175.900 0.188 0.000 1.156 185 Y CA 2.123 60.333 58.100 0.183 0.000 1.182 185 Y CB -0.059 38.422 38.460 0.035 0.000 0.979 185 Y HN 0.127 nan 8.280 nan 0.000 0.521 186 E N -0.399 119.826 120.200 0.042 0.000 2.511 186 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 186 E C 1.704 178.242 176.600 -0.103 0.000 1.066 186 E CA 0.091 56.450 56.400 -0.070 0.000 0.871 186 E CB 0.016 29.721 29.700 0.008 0.000 0.863 186 E HN 0.497 nan 8.360 nan 0.000 0.520 187 R N -0.198 120.217 120.500 -0.142 0.000 2.312 187 R HA 0.116 4.456 4.340 -0.000 0.000 0.205 187 R C 0.366 176.307 176.300 -0.599 0.000 0.904 187 R CA 0.268 56.153 56.100 -0.358 0.000 1.052 187 R CB 0.480 30.496 30.300 -0.474 0.000 1.014 187 R HN 0.115 nan 8.270 nan 0.000 0.503 188 H N -1.686 117.355 119.070 -0.049 0.000 2.834 188 H HA 0.201 4.757 4.556 -0.000 0.000 0.369 188 H C -0.093 175.174 175.328 -0.102 0.000 1.174 188 H CA -0.681 55.299 56.048 -0.113 0.000 1.165 188 H CB 1.862 31.502 29.762 -0.203 0.000 1.820 188 H HN -0.069 nan 8.280 nan 0.000 0.558 189 N N -0.050 118.634 118.700 -0.028 0.000 2.606 189 N HA -0.049 4.691 4.740 -0.000 0.000 0.208 189 N C -0.010 175.451 175.510 -0.081 0.000 1.046 189 N CA 0.198 53.236 53.050 -0.022 0.000 0.891 189 N CB 0.731 39.202 38.487 -0.027 0.000 1.344 189 N HN 0.247 nan 8.380 nan 0.000 0.437 190 S N 0.188 115.742 115.700 -0.243 0.000 2.465 190 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 190 S C -1.497 172.739 174.600 -0.607 0.000 1.201 190 S CA -0.343 57.676 58.200 -0.303 0.000 1.053 190 S CB -0.037 63.039 63.200 -0.207 0.000 0.953 190 S HN 0.203 nan 8.310 nan 0.000 0.488 191 Y N 2.586 122.625 120.300 -0.435 0.000 2.326 191 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 191 Y C 0.508 176.288 175.900 -0.200 0.000 0.962 191 Y CA -0.642 57.250 58.100 -0.347 0.000 1.167 191 Y CB 2.103 40.168 38.460 -0.658 0.000 1.148 191 Y HN 0.432 nan 8.280 nan 0.000 0.463 192 T N 2.689 117.279 114.554 0.059 0.000 2.861 192 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 192 T C -1.340 173.263 174.700 -0.163 0.000 1.003 192 T CA -0.572 61.510 62.100 -0.030 0.000 0.977 192 T CB 1.229 70.048 68.868 -0.082 0.000 0.996 192 T HN 0.710 nan 8.240 nan 0.000 0.448 193 c N 4.006 122.374 118.600 -0.385 0.000 2.298 193 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 193 c C -0.403 173.425 174.090 -0.435 0.000 1.284 193 c CA -0.415 55.438 56.329 -0.793 0.000 1.577 193 c CB -0.668 41.337 42.510 -0.842 0.000 2.249 193 c HN 0.917 nan 8.230 nan 0.000 0.497 194 E N 3.963 123.929 120.200 -0.390 0.000 2.191 194 E HA 0.587 4.937 4.350 -0.000 0.000 0.263 194 E C -0.729 175.740 176.600 -0.219 0.000 0.881 194 E CA -0.286 55.973 56.400 -0.235 0.000 0.757 194 E CB 1.958 31.561 29.700 -0.162 0.000 1.147 194 E HN 0.829 nan 8.360 nan 0.000 0.414 195 A N 2.720 125.432 122.820 -0.180 0.000 2.288 195 A HA 0.529 4.849 4.320 -0.000 0.000 0.320 195 A C -0.348 177.174 177.584 -0.104 0.000 1.217 195 A CA -0.515 51.422 52.037 -0.166 0.000 0.840 195 A CB 0.981 19.862 19.000 -0.198 0.000 1.179 195 A HN 0.468 nan 8.150 nan 0.000 0.504 196 T N 3.316 117.824 114.554 -0.076 0.000 2.791 196 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 196 T C -0.621 174.092 174.700 0.021 0.000 0.999 196 T CA -0.119 61.965 62.100 -0.028 0.000 0.952 196 T CB 0.233 69.083 68.868 -0.030 0.000 0.938 196 T HN 0.724 nan 8.240 nan 0.000 0.444 197 H N 2.295 121.312 119.070 -0.089 0.000 2.821 197 H HA 0.287 4.843 4.556 -0.000 0.000 0.373 197 H C 0.898 176.210 175.328 -0.025 0.000 1.165 197 H CA -0.833 55.169 56.048 -0.078 0.000 1.154 197 H CB 1.871 31.559 29.762 -0.123 0.000 1.765 197 H HN 0.635 nan 8.280 nan 0.000 0.549 198 K N 0.643 120.749 120.400 -0.490 0.000 2.360 198 K HA -0.104 4.215 4.320 -0.000 0.000 0.201 198 K C 1.079 177.621 176.600 -0.097 0.000 1.046 198 K CA 1.882 58.017 56.287 -0.252 0.000 0.940 198 K CB -0.170 32.174 32.500 -0.260 0.000 0.748 198 K HN 0.510 nan 8.250 nan 0.000 0.465 199 T N -2.311 112.254 114.554 0.018 0.000 3.051 199 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 199 T C 0.787 175.538 174.700 0.086 0.000 1.127 199 T CA 0.421 62.601 62.100 0.134 0.000 1.107 199 T CB 0.047 69.086 68.868 0.285 0.000 0.898 199 T HN 0.200 nan 8.240 nan 0.000 0.517 200 S N 0.066 115.803 115.700 0.061 0.000 2.537 200 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 200 S C 0.835 175.443 174.600 0.014 0.000 1.142 200 S CA -0.107 58.114 58.200 0.035 0.000 0.870 200 S CB 1.615 64.837 63.200 0.038 0.000 1.112 200 S HN 0.361 nan 8.310 nan 0.000 0.466 201 T N 0.481 115.039 114.554 0.006 0.000 3.085 201 T HA 0.196 4.546 4.350 -0.000 0.000 0.263 201 T C 0.541 175.237 174.700 -0.006 0.000 1.127 201 T CA 0.281 62.379 62.100 -0.003 0.000 1.103 201 T CB -0.163 68.703 68.868 -0.004 0.000 0.921 201 T HN 0.335 nan 8.240 nan 0.000 0.510 202 S N 3.448 119.147 115.700 -0.002 0.000 2.438 202 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 202 S C -2.490 172.102 174.600 -0.014 0.000 1.141 202 S CA -1.059 57.136 58.200 -0.009 0.000 1.080 202 S CB 1.203 64.399 63.200 -0.006 0.000 0.978 202 S HN 0.290 nan 8.310 nan 0.000 0.479 203 P HA 0.263 nan 4.420 nan 0.000 0.272 203 P C -0.714 176.558 177.300 -0.046 0.000 1.223 203 P CA -0.346 62.730 63.100 -0.041 0.000 0.784 203 P CB 0.419 32.087 31.700 -0.054 0.000 0.923 204 I N 1.739 122.273 120.570 -0.060 0.000 2.325 204 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 204 I C -0.249 175.816 176.117 -0.088 0.000 1.019 204 I CA -0.575 60.688 61.300 -0.062 0.000 1.302 204 I CB 0.970 38.932 38.000 -0.063 0.000 1.401 204 I HN -0.049 nan 8.210 nan 0.000 0.485 205 V N 7.370 127.238 119.914 -0.077 0.000 2.459 205 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 205 V C -0.067 175.978 176.094 -0.081 0.000 1.029 205 V CA -0.713 61.532 62.300 -0.092 0.000 0.874 205 V CB 1.747 33.525 31.823 -0.075 0.000 0.985 205 V HN 0.557 nan 8.190 nan 0.000 0.438 206 K N 3.041 123.380 120.400 -0.101 0.000 2.422 206 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 206 K C -0.587 175.986 176.600 -0.045 0.000 0.933 206 K CA -0.415 55.830 56.287 -0.071 0.000 0.798 206 K CB 2.331 34.778 32.500 -0.089 0.000 1.238 206 K HN 0.904 nan 8.250 nan 0.000 0.428 207 S N 0.755 116.464 115.700 0.015 0.000 2.643 207 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 207 S C -1.158 173.544 174.600 0.170 0.000 1.166 207 S CA -0.952 57.279 58.200 0.052 0.000 0.815 207 S CB 1.288 64.472 63.200 -0.027 0.000 1.139 207 S HN 0.518 nan 8.310 nan 0.000 0.472 208 F N -0.744 119.263 119.950 0.095 0.000 2.654 208 F HA 0.782 5.309 4.527 -0.000 0.000 0.308 208 F C -1.623 174.267 175.800 0.150 0.000 1.108 208 F CA -0.944 57.112 58.000 0.094 0.000 0.957 208 F CB 1.210 40.259 39.000 0.081 0.000 1.309 208 F HN 0.538 nan 8.300 nan 0.000 0.446 209 N N 2.174 121.013 118.700 0.231 0.000 2.342 209 N HA 0.374 5.114 4.740 -0.000 0.000 0.293 209 N C 0.397 176.073 175.510 0.277 0.000 1.026 209 N CA -0.740 52.389 53.050 0.131 0.000 0.857 209 N CB 2.510 41.041 38.487 0.073 0.000 1.256 209 N HN 0.731 nan 8.380 nan 0.000 0.484 210 R N 1.300 121.942 120.500 0.236 0.000 2.105 210 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 210 R C 1.363 177.743 176.300 0.133 0.000 1.135 210 R CA 1.946 58.178 56.100 0.220 0.000 0.967 210 R CB -0.217 30.121 30.300 0.063 0.000 0.861 210 R HN 0.690 nan 8.270 nan 0.000 0.442 211 N N 0.653 119.404 118.700 0.086 0.000 2.443 211 N HA -0.181 4.558 4.740 -0.000 0.000 0.184 211 N C 0.891 176.441 175.510 0.068 0.000 1.037 211 N CA 1.202 54.286 53.050 0.057 0.000 0.896 211 N CB -0.016 38.492 38.487 0.035 0.000 0.959 211 N HN 0.342 nan 8.380 nan 0.000 0.442 212 E N -0.662 119.596 120.200 0.097 0.000 2.479 212 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 212 E C 0.047 176.700 176.600 0.088 0.000 1.049 212 E CA -0.419 56.033 56.400 0.087 0.000 0.870 212 E CB 0.221 29.979 29.700 0.097 0.000 0.944 212 E HN 0.351 nan 8.360 nan 0.000 0.492 213 C N 0.000 119.363 119.300 0.105 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.065 59.018 0.078 0.000 1.963 213 C CB 0.000 27.800 27.740 0.100 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568