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 1q9t_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 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.014 54.000 0.022 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 0.775 121.356 120.570 0.018 0.000 2.339 2 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 2 I C -0.185 175.938 176.117 0.009 0.000 0.994 2 I CA -1.195 60.109 61.300 0.008 0.000 1.191 2 I CB 1.855 39.858 38.000 0.005 0.000 1.343 2 I HN 0.165 nan 8.210 nan 0.000 0.458 3 V N 7.398 127.319 119.914 0.011 0.000 2.407 3 V HA 0.371 4.490 4.120 -0.000 0.000 0.278 3 V C 0.253 176.362 176.094 0.024 0.000 1.037 3 V CA -0.436 61.877 62.300 0.021 0.000 0.900 3 V CB 1.426 33.263 31.823 0.024 0.000 0.983 3 V HN 0.565 nan 8.190 nan 0.000 0.459 4 M N 4.045 123.663 119.600 0.031 0.000 2.294 4 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 4 M C -0.336 175.998 176.300 0.057 0.000 1.079 4 M CA -0.104 55.216 55.300 0.034 0.000 0.982 4 M CB 1.427 34.036 32.600 0.016 0.000 1.651 4 M HN 0.540 nan 8.290 nan 0.000 0.437 5 S N 2.577 118.315 115.700 0.064 0.000 2.526 5 S HA 0.675 5.145 4.470 -0.000 0.000 0.293 5 S C -0.639 174.018 174.600 0.094 0.000 1.092 5 S CA -0.850 57.395 58.200 0.076 0.000 0.980 5 S CB 2.613 65.853 63.200 0.067 0.000 1.048 5 S HN 0.593 nan 8.310 nan 0.000 0.483 6 Q N 1.004 120.866 119.800 0.104 0.000 2.399 6 Q HA 0.794 5.134 4.340 -0.000 0.000 0.276 6 Q C -1.108 174.963 176.000 0.119 0.000 1.098 6 Q CA -0.832 55.051 55.803 0.134 0.000 0.827 6 Q CB 2.249 31.078 28.738 0.150 0.000 1.386 6 Q HN 0.831 nan 8.270 nan 0.000 0.443 7 S N -0.142 115.639 115.700 0.136 0.000 2.537 7 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 7 S C -2.905 171.758 174.600 0.104 0.000 1.142 7 S CA -1.252 57.010 58.200 0.102 0.000 0.870 7 S CB 2.086 65.335 63.200 0.081 0.000 1.112 7 S HN 0.347 nan 8.310 nan 0.000 0.466 8 P HA 0.376 nan 4.420 nan 0.000 0.279 8 P C 0.377 177.715 177.300 0.063 0.000 1.282 8 P CA -0.500 62.636 63.100 0.060 0.000 0.788 8 P CB 0.685 32.412 31.700 0.045 0.000 1.139 9 S N -0.990 114.740 115.700 0.050 0.000 2.406 9 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 9 S C 1.038 175.664 174.600 0.043 0.000 1.020 9 S CA 1.032 59.259 58.200 0.044 0.000 0.965 9 S CB -0.364 62.858 63.200 0.035 0.000 0.798 9 S HN 0.792 nan 8.310 nan 0.000 0.488 10 S N -0.010 115.716 115.700 0.044 0.000 2.587 10 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 10 S C -1.194 173.435 174.600 0.048 0.000 1.154 10 S CA -1.168 57.062 58.200 0.049 0.000 0.824 10 S CB 1.537 64.763 63.200 0.043 0.000 1.118 10 S HN 0.515 nan 8.310 nan 0.000 0.462 11 L N -1.979 119.278 121.223 0.057 0.000 2.940 11 L HA 1.011 5.351 4.340 -0.000 0.000 0.270 11 L C -1.512 175.398 176.870 0.067 0.000 1.030 11 L CA -1.255 53.616 54.840 0.051 0.000 0.928 11 L CB 1.026 43.108 42.059 0.037 0.000 1.506 11 L HN 1.250 nan 8.230 nan 0.000 0.405 12 A N 0.987 123.847 122.820 0.066 0.000 2.386 12 A HA 0.881 5.200 4.320 -0.000 0.000 0.311 12 A C -1.377 176.240 177.584 0.055 0.000 1.068 12 A CA -0.566 51.522 52.037 0.084 0.000 0.743 12 A CB 2.100 21.176 19.000 0.126 0.000 1.258 12 A HN 1.111 nan 8.150 nan 0.000 0.429 13 V N 1.637 121.576 119.914 0.041 0.000 2.925 13 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 13 V C -0.120 175.973 176.094 -0.001 0.000 1.104 13 V CA -0.368 61.938 62.300 0.010 0.000 0.954 13 V CB 2.530 34.344 31.823 -0.014 0.000 1.022 13 V HN 1.032 nan 8.190 nan 0.000 0.427 14 S N 3.700 119.391 115.700 -0.016 0.000 2.610 14 S HA 0.715 5.185 4.470 -0.000 0.000 0.273 14 S C 0.300 174.874 174.600 -0.042 0.000 1.274 14 S CA 0.078 58.257 58.200 -0.034 0.000 1.023 14 S CB 1.470 64.650 63.200 -0.033 0.000 0.962 14 S HN 1.423 nan 8.310 nan 0.000 0.523 15 A N 1.181 123.971 122.820 -0.051 0.000 2.561 15 A HA 0.454 4.774 4.320 -0.000 0.000 0.234 15 A C 1.556 179.111 177.584 -0.049 0.000 1.055 15 A CA 0.423 52.430 52.037 -0.050 0.000 0.756 15 A CB -1.091 17.878 19.000 -0.050 0.000 0.986 15 A HN 1.878 nan 8.150 nan 0.000 0.505 16 G N 0.692 109.459 108.800 -0.055 0.000 2.205 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.261 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.261 16 G C 0.160 175.024 174.900 -0.061 0.000 0.980 16 G CA 0.574 45.641 45.100 -0.056 0.000 0.632 16 G HN 0.828 nan 8.290 nan 0.000 0.533 17 E N 0.116 120.279 120.200 -0.062 0.000 2.267 17 E HA 0.504 4.854 4.350 -0.000 0.000 0.258 17 E C 0.165 176.715 176.600 -0.083 0.000 1.074 17 E CA -0.709 55.654 56.400 -0.061 0.000 0.915 17 E CB 0.958 30.630 29.700 -0.047 0.000 1.186 17 E HN 0.342 nan 8.360 nan 0.000 0.439 18 K N 0.649 121.001 120.400 -0.080 0.000 2.130 18 K HA 0.387 4.707 4.320 -0.000 0.000 0.268 18 K C -1.048 175.490 176.600 -0.103 0.000 0.983 18 K CA -0.462 55.763 56.287 -0.103 0.000 0.893 18 K CB 1.011 33.458 32.500 -0.089 0.000 1.066 18 K HN 0.130 nan 8.250 nan 0.000 0.450 19 V N 2.754 122.585 119.914 -0.140 0.000 2.555 19 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 19 V C -0.637 175.363 176.094 -0.157 0.000 1.038 19 V CA -0.631 61.585 62.300 -0.140 0.000 0.887 19 V CB 2.057 33.774 31.823 -0.176 0.000 0.991 19 V HN 0.881 nan 8.190 nan 0.000 0.434 20 T N 6.535 121.017 114.554 -0.120 0.000 2.881 20 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 20 T C -0.529 174.120 174.700 -0.084 0.000 1.000 20 T CA -0.475 61.557 62.100 -0.112 0.000 0.978 20 T CB 1.275 70.102 68.868 -0.068 0.000 0.997 20 T HN 0.752 nan 8.240 nan 0.000 0.443 21 M N 0.840 120.381 119.600 -0.098 0.000 2.531 21 M HA 0.851 5.331 4.480 -0.000 0.000 0.286 21 M C -0.910 175.457 176.300 0.112 0.000 1.232 21 M CA -0.887 54.414 55.300 0.000 0.000 0.877 21 M CB 2.446 35.044 32.600 -0.003 0.000 1.726 21 M HN 0.521 nan 8.290 nan 0.000 0.463 22 S N 0.697 116.536 115.700 0.232 0.000 2.634 22 S HA 0.874 5.344 4.470 -0.000 0.000 0.296 22 S C -1.117 173.727 174.600 0.408 0.000 1.104 22 S CA -0.785 57.618 58.200 0.338 0.000 0.920 22 S CB 1.980 65.298 63.200 0.197 0.000 1.111 22 S HN 1.121 nan 8.310 nan 0.000 0.493 23 c N 1.408 120.252 118.600 0.406 0.000 2.608 23 c HA 0.800 5.370 4.570 -0.000 0.000 0.325 23 c C -1.062 173.186 174.090 0.263 0.000 1.147 23 c CA -0.401 56.077 56.329 0.250 0.000 1.359 23 c CB 0.697 43.219 42.510 0.020 0.000 1.912 23 c HN 1.143 nan 8.230 nan 0.000 0.466 24 K N 3.733 124.237 120.400 0.174 0.000 2.324 24 K HA 0.763 5.083 4.320 -0.000 0.000 0.253 24 K C -0.440 176.234 176.600 0.124 0.000 0.932 24 K CA -0.053 56.331 56.287 0.160 0.000 0.799 24 K CB 1.785 34.345 32.500 0.101 0.000 1.154 24 K HN 0.907 nan 8.250 nan 0.000 0.425 25 S N 1.110 116.893 115.700 0.138 0.000 2.537 25 S HA 0.162 4.632 4.470 -0.000 0.000 0.301 25 S C 0.744 175.369 174.600 0.042 0.000 1.092 25 S CA -0.562 57.684 58.200 0.076 0.000 1.048 25 S CB 1.604 64.853 63.200 0.081 0.000 1.053 25 S HN 0.683 nan 8.310 nan 0.000 0.501 26 S N 1.122 116.831 115.700 0.016 0.000 2.515 26 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 26 S C 0.394 174.983 174.600 -0.019 0.000 0.987 26 S CA 0.154 58.356 58.200 0.004 0.000 0.936 26 S CB -0.523 62.680 63.200 0.004 0.000 0.766 26 S HN 0.804 nan 8.310 nan 0.000 0.528 27 Q N 0.586 120.360 119.800 -0.043 0.000 2.379 27 Q HA 0.472 4.812 4.340 -0.000 0.000 0.278 27 Q C -1.105 174.811 176.000 -0.140 0.000 1.068 27 Q CA -0.537 55.207 55.803 -0.098 0.000 0.816 27 Q CB 2.172 30.825 28.738 -0.142 0.000 1.387 27 Q HN 0.226 nan 8.270 nan 0.000 0.413 28 S N 1.460 117.063 115.700 -0.162 0.000 2.552 28 S HA 0.156 4.626 4.470 -0.000 0.000 0.289 28 S C 0.187 174.572 174.600 -0.358 0.000 1.304 28 S CA 0.168 58.274 58.200 -0.157 0.000 1.063 28 S CB 0.145 63.270 63.200 -0.125 0.000 0.848 28 S HN 0.471 nan 8.310 nan 0.000 0.499 29 L N 3.564 124.713 121.223 -0.125 0.000 2.674 29 L HA 0.467 4.807 4.340 -0.000 0.000 0.182 29 L C 0.753 177.660 176.870 0.063 0.000 1.867 29 L CA -1.242 53.524 54.840 -0.123 0.000 2.994 29 L CB -0.431 41.673 42.059 0.075 0.000 2.945 29 L HN 0.606 nan 8.230 nan 0.000 0.729 30 K N 1.124 121.455 120.400 -0.116 0.000 2.463 30 K HA -0.237 4.082 4.320 -0.000 0.000 0.248 30 K C -0.652 175.934 176.600 -0.023 0.000 1.085 30 K CA 0.781 57.023 56.287 -0.076 0.000 1.110 30 K CB -0.370 32.021 32.500 -0.182 0.000 0.702 30 K HN 0.396 nan 8.250 nan 0.000 0.420 31 N N 1.602 120.405 118.700 0.172 0.000 2.426 31 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 31 N C -0.922 174.843 175.510 0.424 0.000 1.002 31 N CA -0.322 52.875 53.050 0.245 0.000 0.942 31 N CB 0.546 39.287 38.487 0.424 0.000 1.112 31 N HN 0.361 nan 8.380 nan 0.000 0.499 32 Y N 3.224 123.671 120.300 0.246 0.000 2.623 32 Y HA 0.155 4.705 4.550 -0.000 0.000 0.341 32 Y C -0.116 175.788 175.900 0.006 0.000 1.292 32 Y CA -0.568 57.659 58.100 0.212 0.000 1.840 32 Y CB 0.248 38.840 38.460 0.220 0.000 1.865 32 Y HN 0.274 nan 8.280 nan 0.000 0.440 33 L N 2.272 123.533 121.223 0.064 0.000 2.438 33 L HA 0.797 5.137 4.340 -0.000 0.000 0.270 33 L C -1.224 175.544 176.870 -0.170 0.000 0.972 33 L CA -0.330 54.342 54.840 -0.280 0.000 0.831 33 L CB 1.562 43.071 42.059 -0.916 0.000 1.273 33 L HN 0.349 nan 8.230 nan 0.000 0.405 34 A N 4.172 126.865 122.820 -0.211 0.000 2.423 34 A HA 0.821 5.141 4.320 -0.000 0.000 0.304 34 A C -2.123 175.329 177.584 -0.219 0.000 1.104 34 A CA -0.516 51.445 52.037 -0.127 0.000 0.757 34 A CB 1.153 20.093 19.000 -0.101 0.000 1.313 34 A HN 0.731 nan 8.150 nan 0.000 0.423 35 W N 0.011 121.268 121.300 -0.071 0.000 2.632 35 W HA 0.669 5.329 4.660 -0.000 0.000 0.328 35 W C -1.153 175.298 176.519 -0.113 0.000 1.044 35 W CA 0.106 57.485 57.345 0.056 0.000 1.225 35 W CB 1.488 31.006 29.460 0.096 0.000 1.396 35 W HN 0.604 nan 8.180 nan 0.000 0.499 36 Y N 1.122 121.697 120.300 0.459 0.000 2.524 36 Y HA 0.390 4.940 4.550 -0.000 0.000 0.344 36 Y C -0.102 175.963 175.900 0.275 0.000 1.012 36 Y CA -1.348 56.938 58.100 0.311 0.000 1.068 36 Y CB 2.201 40.827 38.460 0.276 0.000 1.249 36 Y HN 0.285 nan 8.280 nan 0.000 0.468 37 Q N 2.662 122.599 119.800 0.229 0.000 2.330 37 Q HA 0.338 4.678 4.340 -0.000 0.000 0.269 37 Q C -1.553 174.416 176.000 -0.051 0.000 1.022 37 Q CA -0.818 54.920 55.803 -0.107 0.000 0.796 37 Q CB 1.732 30.388 28.738 -0.136 0.000 1.271 37 Q HN 0.805 nan 8.270 nan 0.000 0.450 38 Q N 4.348 124.082 119.800 -0.110 0.000 2.401 38 Q HA 0.311 4.651 4.340 -0.000 0.000 0.260 38 Q C -1.180 174.777 176.000 -0.072 0.000 1.034 38 Q CA -0.425 55.365 55.803 -0.020 0.000 0.737 38 Q CB 1.112 29.908 28.738 0.097 0.000 1.227 38 Q HN 0.513 nan 8.270 nan 0.000 0.488 39 K N 3.179 123.542 120.400 -0.062 0.000 2.180 39 K HA 0.282 4.602 4.320 -0.000 0.000 0.251 39 K C -2.391 174.195 176.600 -0.023 0.000 1.014 39 K CA -1.647 54.612 56.287 -0.047 0.000 0.913 39 K CB 0.220 32.703 32.500 -0.028 0.000 1.008 39 K HN 0.415 nan 8.250 nan 0.000 0.490 40 P HA -0.081 nan 4.420 nan 0.000 0.261 40 P C 0.379 177.676 177.300 -0.005 0.000 1.183 40 P CA 1.004 64.102 63.100 -0.003 0.000 0.761 40 P CB 0.291 31.991 31.700 0.000 0.000 0.785 41 G N 1.895 110.694 108.800 -0.002 0.000 2.168 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 41 G C 0.080 174.972 174.900 -0.014 0.000 0.977 41 G CA -0.046 45.050 45.100 -0.007 0.000 0.659 41 G HN 0.576 nan 8.290 nan 0.000 0.533 42 Q N -0.293 119.497 119.800 -0.016 0.000 2.306 42 Q HA 0.683 5.023 4.340 -0.000 0.000 0.269 42 Q C -0.057 175.926 176.000 -0.028 0.000 1.053 42 Q CA -0.615 55.175 55.803 -0.020 0.000 0.879 42 Q CB 1.537 30.265 28.738 -0.017 0.000 1.344 42 Q HN 0.202 nan 8.270 nan 0.000 0.464 43 S N 1.497 117.179 115.700 -0.030 0.000 2.617 43 S HA 0.332 4.801 4.470 -0.000 0.000 0.269 43 S C -2.251 172.331 174.600 -0.029 0.000 1.292 43 S CA -0.948 57.225 58.200 -0.044 0.000 1.010 43 S CB 0.328 63.505 63.200 -0.040 0.000 0.944 43 S HN 0.332 nan 8.310 nan 0.000 0.536 44 P HA 0.207 nan 4.420 nan 0.000 0.269 44 P C -0.772 176.594 177.300 0.109 0.000 1.215 44 P CA -0.225 62.885 63.100 0.017 0.000 0.780 44 P CB 0.397 32.033 31.700 -0.108 0.000 0.898 45 K N 2.573 123.082 120.400 0.181 0.000 2.397 45 K HA 0.394 4.714 4.320 -0.000 0.000 0.253 45 K C -1.098 175.600 176.600 0.163 0.000 0.932 45 K CA -0.992 55.382 56.287 0.146 0.000 0.795 45 K CB 1.048 33.570 32.500 0.036 0.000 1.159 45 K HN 0.263 nan 8.250 nan 0.000 0.424 46 L N 5.771 127.033 121.223 0.065 0.000 2.410 46 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 46 L C -0.007 176.768 176.870 -0.159 0.000 1.152 46 L CA 0.505 55.185 54.840 -0.266 0.000 0.855 46 L CB 0.437 42.348 42.059 -0.247 0.000 1.129 46 L HN 0.872 nan 8.230 nan 0.000 0.463 47 L N 5.022 126.148 121.223 -0.162 0.000 2.433 47 L HA 0.315 4.655 4.340 -0.000 0.000 0.200 47 L C -0.037 176.822 176.870 -0.019 0.000 1.059 47 L CA 0.043 54.821 54.840 -0.102 0.000 0.835 47 L CB 0.180 42.164 42.059 -0.125 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -0.573 120.021 120.570 0.041 0.000 2.769 48 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 48 I C -1.073 175.115 176.117 0.117 0.000 1.128 48 I CA -0.656 60.697 61.300 0.088 0.000 1.031 48 I CB 1.873 39.988 38.000 0.190 0.000 1.235 48 I HN 0.014 nan 8.210 nan 0.000 0.423 49 Y N 0.784 121.065 120.300 -0.032 0.000 2.638 49 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 49 Y C -0.738 175.220 175.900 0.097 0.000 1.084 49 Y CA -1.606 56.421 58.100 -0.122 0.000 1.068 49 Y CB 0.697 38.914 38.460 -0.404 0.000 1.294 49 Y HN 0.581 nan 8.280 nan 0.000 0.480 50 W N 1.258 122.670 121.300 0.187 0.000 5.538 50 W HA -0.249 4.411 4.660 -0.000 0.000 0.377 50 W C 1.174 177.760 176.519 0.111 0.000 1.406 50 W CA 2.465 59.905 57.345 0.158 0.000 0.940 50 W CB -1.967 27.564 29.460 0.119 0.000 2.536 50 W HN 1.636 nan 8.180 nan 0.000 1.504 51 A N -2.184 120.819 122.820 0.304 0.000 2.617 51 A HA -0.420 3.900 4.320 -0.000 0.000 0.236 51 A C 1.651 179.424 177.584 0.314 0.000 0.514 51 A CA 4.054 56.292 52.037 0.335 0.000 1.126 51 A CB -1.977 17.298 19.000 0.459 0.000 1.393 51 A HN 1.472 nan 8.150 nan 0.000 0.693 52 S N -2.658 113.167 115.700 0.208 0.000 2.787 52 S HA 0.406 4.875 4.470 -0.000 0.000 0.255 52 S C 0.261 174.876 174.600 0.026 0.000 1.051 52 S CA 0.927 59.203 58.200 0.126 0.000 1.124 52 S CB 0.103 63.375 63.200 0.120 0.000 1.104 52 S HN 0.899 nan 8.310 nan 0.000 0.623 53 T N 3.697 118.208 114.554 -0.073 0.000 2.737 53 T HA 0.303 4.652 4.350 -0.000 0.000 0.296 53 T C -0.119 174.382 174.700 -0.331 0.000 0.922 53 T CA -0.233 61.717 62.100 -0.251 0.000 1.079 53 T CB 0.563 69.147 68.868 -0.473 0.000 0.892 53 T HN 0.347 nan 8.240 nan 0.000 0.514 54 R N 2.839 123.263 120.500 -0.127 0.000 2.347 54 R HA 0.147 4.487 4.340 -0.000 0.000 0.304 54 R C 0.201 176.504 176.300 0.005 0.000 1.072 54 R CA -0.572 55.503 56.100 -0.041 0.000 0.980 54 R CB 0.472 30.782 30.300 0.016 0.000 0.986 54 R HN 0.479 nan 8.270 nan 0.000 0.448 55 E N 2.341 122.586 120.200 0.074 0.000 2.392 55 E HA 0.020 4.370 4.350 -0.000 0.000 0.264 55 E C -0.801 175.846 176.600 0.078 0.000 1.024 55 E CA 0.291 56.784 56.400 0.156 0.000 0.903 55 E CB 0.882 30.653 29.700 0.119 0.000 0.963 55 E HN 0.520 nan 8.360 nan 0.000 0.432 56 S N 2.703 118.450 115.700 0.080 0.000 2.552 56 S HA 0.352 4.822 4.470 -0.000 0.000 0.289 56 S C 1.141 175.760 174.600 0.031 0.000 1.304 56 S CA 0.627 58.858 58.200 0.051 0.000 1.063 56 S CB 0.383 63.611 63.200 0.046 0.000 0.848 56 S HN 0.869 nan 8.310 nan 0.000 0.499 57 G N 1.524 110.342 108.800 0.030 0.000 2.217 57 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 57 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 57 G C 0.106 175.020 174.900 0.023 0.000 0.990 57 G CA -0.062 45.051 45.100 0.023 0.000 0.627 57 G HN 0.751 nan 8.290 nan 0.000 0.522 58 V N 3.046 122.971 119.914 0.019 0.000 2.455 58 V HA 0.386 4.506 4.120 -0.000 0.000 0.273 58 V C -1.275 174.877 176.094 0.097 0.000 1.045 58 V CA -1.158 61.147 62.300 0.007 0.000 0.976 58 V CB 1.030 32.829 31.823 -0.039 0.000 0.993 58 V HN 0.166 nan 8.190 nan 0.000 0.475 59 P HA -0.060 nan 4.420 nan 0.000 0.263 59 P C 0.595 178.046 177.300 0.252 0.000 1.168 59 P CA 0.283 63.529 63.100 0.242 0.000 0.759 59 P CB 0.434 32.357 31.700 0.370 0.000 0.782 60 D N 2.661 123.135 120.400 0.123 0.000 2.309 60 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 60 D C 1.657 177.979 176.300 0.036 0.000 0.968 60 D CA 0.795 54.840 54.000 0.077 0.000 0.882 60 D CB 0.068 40.889 40.800 0.035 0.000 0.918 60 D HN 0.400 nan 8.370 nan 0.000 0.503 61 R N -0.617 119.871 120.500 -0.020 0.000 2.328 61 R HA -0.050 4.290 4.340 -0.000 0.000 0.207 61 R C 0.080 176.189 176.300 -0.319 0.000 1.056 61 R CA 0.251 56.233 56.100 -0.196 0.000 1.016 61 R CB -0.587 29.530 30.300 -0.305 0.000 0.872 61 R HN 0.090 nan 8.270 nan 0.000 0.471 62 F N 1.678 121.591 119.950 -0.061 0.000 2.405 62 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 62 F C 0.119 175.860 175.800 -0.098 0.000 1.121 62 F CA -0.302 57.641 58.000 -0.096 0.000 1.112 62 F CB 1.982 40.942 39.000 -0.065 0.000 1.126 62 F HN -0.218 nan 8.300 nan 0.000 0.481 63 T N 2.321 116.877 114.554 0.004 0.000 2.879 63 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 63 T C 0.033 174.687 174.700 -0.077 0.000 0.993 63 T CA -0.903 61.183 62.100 -0.022 0.000 0.975 63 T CB 1.547 70.392 68.868 -0.037 0.000 0.981 63 T HN 0.776 nan 8.240 nan 0.000 0.439 64 G N 1.776 110.561 108.800 -0.025 0.000 2.371 64 G HA2 0.645 4.605 3.960 -0.000 0.000 0.326 64 G HA3 0.645 4.605 3.960 -0.000 0.000 0.326 64 G C -0.324 174.646 174.900 0.116 0.000 1.127 64 G CA -0.519 44.591 45.100 0.017 0.000 0.885 64 G HN 0.863 nan 8.290 nan 0.000 0.477 65 S N 0.027 115.833 115.700 0.176 0.000 2.720 65 S HA 0.958 5.428 4.470 -0.000 0.000 0.287 65 S C 0.064 174.800 174.600 0.226 0.000 1.168 65 S CA -0.095 58.201 58.200 0.161 0.000 0.832 65 S CB 1.593 64.833 63.200 0.067 0.000 1.166 65 S HN 2.527 nan 8.310 nan 0.000 0.493 66 G N -0.315 108.539 108.800 0.090 0.000 2.603 66 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 66 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 66 G C -0.492 174.295 174.900 -0.188 0.000 1.286 66 G CA -0.097 44.946 45.100 -0.095 0.000 0.871 66 G HN 1.908 nan 8.290 nan 0.000 0.568 67 S N -1.250 114.125 115.700 -0.542 0.000 2.587 67 S HA 0.838 5.308 4.470 -0.000 0.000 0.269 67 S C 1.154 175.459 174.600 -0.493 0.000 1.154 67 S CA 1.262 59.245 58.200 -0.360 0.000 0.824 67 S CB 0.965 64.102 63.200 -0.104 0.000 1.118 67 S HN 3.034 nan 8.310 nan 0.000 0.462 68 G N 2.157 110.873 108.800 -0.141 0.000 2.846 68 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.317 68 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.317 68 G C 0.970 175.862 174.900 -0.013 0.000 1.210 68 G CA 1.688 46.747 45.100 -0.069 0.000 0.972 68 G HN 2.016 nan 8.290 nan 0.000 0.567 69 T N -2.058 112.424 114.554 -0.119 0.000 3.044 69 T HA 0.442 4.792 4.350 -0.000 0.000 0.260 69 T C 0.124 174.806 174.700 -0.030 0.000 1.019 69 T CA 1.059 63.167 62.100 0.013 0.000 0.921 69 T CB 0.561 69.423 68.868 -0.009 0.000 1.053 69 T HN 0.527 nan 8.240 nan 0.000 0.533 70 D N 0.629 120.796 120.400 -0.388 0.000 2.757 70 D HA 0.526 5.165 4.640 -0.000 0.000 0.249 70 D C -1.464 174.471 176.300 -0.607 0.000 1.168 70 D CA -0.319 53.520 54.000 -0.268 0.000 0.870 70 D CB 1.945 42.658 40.800 -0.145 0.000 1.411 70 D HN 0.182 nan 8.370 nan 0.000 0.525 71 F N 0.056 120.097 119.950 0.152 0.000 2.603 71 F HA 0.486 5.013 4.527 -0.000 0.000 0.317 71 F C 0.388 176.407 175.800 0.364 0.000 1.066 71 F CA -0.519 57.635 58.000 0.258 0.000 0.941 71 F CB 2.450 41.623 39.000 0.289 0.000 1.291 71 F HN -0.056 nan 8.300 nan 0.000 0.472 72 T N 2.516 117.377 114.554 0.512 0.000 2.912 72 T HA 0.571 4.920 4.350 -0.000 0.000 0.299 72 T C -1.866 172.798 174.700 -0.059 0.000 1.052 72 T CA -0.491 61.759 62.100 0.250 0.000 0.996 72 T CB 1.980 70.899 68.868 0.084 0.000 1.070 72 T HN 0.449 nan 8.240 nan 0.000 0.465 73 L N 2.799 123.708 121.223 -0.522 0.000 2.325 73 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 73 L C -0.589 176.000 176.870 -0.469 0.000 1.004 73 L CA 0.135 54.438 54.840 -0.894 0.000 0.823 73 L CB 1.470 42.471 42.059 -1.763 0.000 1.236 73 L HN 0.656 nan 8.230 nan 0.000 0.415 74 T N 6.469 120.830 114.554 -0.321 0.000 2.829 74 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 74 T C -0.336 174.203 174.700 -0.269 0.000 0.999 74 T CA -0.149 61.806 62.100 -0.241 0.000 0.983 74 T CB 1.038 69.811 68.868 -0.159 0.000 0.968 74 T HN 0.435 nan 8.240 nan 0.000 0.446 75 I N 3.512 123.897 120.570 -0.308 0.000 2.411 75 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 75 I C 0.772 176.697 176.117 -0.320 0.000 1.012 75 I CA -0.875 60.167 61.300 -0.431 0.000 1.119 75 I CB 1.746 39.428 38.000 -0.530 0.000 1.261 75 I HN 0.644 nan 8.210 nan 0.000 0.448 76 T N 0.709 115.088 114.554 -0.292 0.000 2.902 76 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 76 T C 0.589 175.167 174.700 -0.203 0.000 0.992 76 T CA -0.653 61.327 62.100 -0.201 0.000 1.015 76 T CB 1.338 70.117 68.868 -0.149 0.000 1.044 76 T HN 0.582 nan 8.240 nan 0.000 0.520 77 S N -0.408 115.207 115.700 -0.142 0.000 3.336 77 S HA -0.127 4.343 4.470 -0.000 0.000 0.362 77 S C 0.324 174.840 174.600 -0.140 0.000 0.941 77 S CA 0.256 58.385 58.200 -0.118 0.000 1.297 77 S CB -2.095 61.047 63.200 -0.097 0.000 0.915 77 S HN 1.087 nan 8.310 nan 0.000 0.527 78 V N 1.514 121.342 119.914 -0.144 0.000 2.788 78 V HA 0.074 4.194 4.120 -0.000 0.000 0.307 78 V C 0.619 176.664 176.094 -0.081 0.000 1.069 78 V CA 0.695 62.911 62.300 -0.139 0.000 1.173 78 V CB 1.052 32.808 31.823 -0.111 0.000 0.925 78 V HN 0.671 nan 8.190 nan 0.000 0.492 79 Q N 4.186 123.955 119.800 -0.053 0.000 2.297 79 Q HA 0.584 4.923 4.340 -0.000 0.000 0.268 79 Q C 1.084 177.086 176.000 0.004 0.000 1.045 79 Q CA -0.245 55.547 55.803 -0.019 0.000 0.861 79 Q CB 1.823 30.562 28.738 0.001 0.000 1.344 79 Q HN 0.878 nan 8.270 nan 0.000 0.452 80 A N 1.620 124.436 122.820 -0.007 0.000 1.986 80 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 80 A C 1.590 179.182 177.584 0.014 0.000 1.171 80 A CA 1.926 53.957 52.037 -0.010 0.000 0.640 80 A CB -0.393 18.589 19.000 -0.030 0.000 0.811 80 A HN 0.814 nan 8.150 nan 0.000 0.451 81 E N 0.171 120.390 120.200 0.031 0.000 2.478 81 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 81 E C 0.015 176.675 176.600 0.101 0.000 1.046 81 E CA 0.898 57.328 56.400 0.051 0.000 0.870 81 E CB -0.468 29.263 29.700 0.051 0.000 0.818 81 E HN 0.546 nan 8.360 nan 0.000 0.527 82 D N 1.210 121.691 120.400 0.135 0.000 2.349 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 82 D C 0.725 177.171 176.300 0.244 0.000 1.029 82 D CA -0.057 54.092 54.000 0.249 0.000 0.879 82 D CB -0.174 40.767 40.800 0.234 0.000 0.906 82 D HN 0.190 nan 8.370 nan 0.000 0.528 83 L N 0.902 122.204 121.223 0.132 0.000 2.628 83 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 83 L C -0.132 176.776 176.870 0.064 0.000 1.209 83 L CA 0.338 55.237 54.840 0.099 0.000 0.930 83 L CB -0.085 41.995 42.059 0.035 0.000 1.183 83 L HN 0.045 nan 8.230 nan 0.000 0.492 84 A N 3.501 126.351 122.820 0.050 0.000 2.415 84 A HA 0.599 4.919 4.320 -0.000 0.000 0.294 84 A C -1.591 175.897 177.584 -0.160 0.000 1.019 84 A CA -0.329 51.638 52.037 -0.117 0.000 0.603 84 A CB 0.308 19.106 19.000 -0.337 0.000 1.382 84 A HN 0.548 nan 8.150 nan 0.000 0.483 85 V N 0.711 120.473 119.914 -0.254 0.000 2.435 85 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 85 V C -1.271 174.559 176.094 -0.440 0.000 1.030 85 V CA -0.248 61.902 62.300 -0.250 0.000 0.881 85 V CB 1.079 32.777 31.823 -0.209 0.000 0.983 85 V HN 0.678 nan 8.190 nan 0.000 0.445 86 Y N 3.998 124.229 120.300 -0.114 0.000 2.341 86 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 86 Y C -0.449 175.445 175.900 -0.009 0.000 1.014 86 Y CA -0.482 57.669 58.100 0.085 0.000 1.111 86 Y CB 1.430 40.011 38.460 0.202 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.462 87 Y N 1.783 122.349 120.300 0.443 0.000 2.446 87 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 87 Y C 0.103 176.187 175.900 0.307 0.000 0.984 87 Y CA -1.323 56.983 58.100 0.343 0.000 1.058 87 Y CB 1.387 39.995 38.460 0.248 0.000 1.220 87 Y HN 0.721 nan 8.280 nan 0.000 0.455 88 c N 1.549 120.225 118.600 0.127 0.000 2.358 88 c HA 0.863 5.433 4.570 -0.000 0.000 0.354 88 c C -0.622 173.438 174.090 -0.050 0.000 1.183 88 c CA -1.123 54.983 56.329 -0.371 0.000 2.150 88 c CB 1.145 43.053 42.510 -1.003 0.000 2.361 88 c HN 0.937 nan 8.230 nan 0.000 0.535 89 K N 1.806 122.103 120.400 -0.172 0.000 2.553 89 K HA 0.400 4.720 4.320 -0.000 0.000 0.250 89 K C -0.998 175.441 176.600 -0.267 0.000 0.953 89 K CA -0.037 56.085 56.287 -0.276 0.000 0.800 89 K CB 1.687 33.925 32.500 -0.435 0.000 1.243 89 K HN 0.980 nan 8.250 nan 0.000 0.435 90 Q N 1.300 120.955 119.800 -0.241 0.000 2.259 90 Q HA 0.346 4.686 4.340 -0.000 0.000 0.246 90 Q C -0.263 175.687 176.000 -0.083 0.000 0.920 90 Q CA -0.238 55.487 55.803 -0.130 0.000 0.895 90 Q CB 1.683 30.377 28.738 -0.073 0.000 1.220 90 Q HN 0.484 nan 8.270 nan 0.000 0.439 91 S N 0.449 116.177 115.700 0.048 0.000 2.952 91 S HA 0.100 4.570 4.470 -0.000 0.000 0.251 91 S C 0.278 175.004 174.600 0.211 0.000 1.021 91 S CA -0.513 57.709 58.200 0.035 0.000 1.067 91 S CB -0.473 62.681 63.200 -0.077 0.000 1.002 91 S HN 0.674 nan 8.310 nan 0.000 0.574 92 Y N 2.887 123.306 120.300 0.198 0.000 2.220 92 Y HA 0.235 4.785 4.550 -0.000 0.000 0.291 92 Y C 0.723 176.712 175.900 0.149 0.000 1.129 92 Y CA 1.309 59.570 58.100 0.269 0.000 1.161 92 Y CB 0.074 38.602 38.460 0.113 0.000 0.997 92 Y HN 0.510 nan 8.280 nan 0.000 0.522 93 N N 0.798 119.664 118.700 0.276 0.000 2.609 93 N HA 0.297 5.036 4.740 -0.000 0.000 0.268 93 N C -0.941 174.614 175.510 0.074 0.000 1.106 93 N CA -0.170 52.974 53.050 0.157 0.000 0.823 93 N CB 0.418 39.037 38.487 0.219 0.000 1.263 93 N HN 0.302 nan 8.380 nan 0.000 0.533 94 L N 0.242 121.482 121.223 0.029 0.000 6.963 94 L HA -0.373 3.967 4.340 -0.000 0.000 0.053 94 L C -0.480 176.370 176.870 -0.033 0.000 1.740 94 L CA 0.998 55.833 54.840 -0.008 0.000 1.613 94 L CB -0.742 41.314 42.059 -0.005 0.000 2.780 94 L HN 0.591 nan 8.230 nan 0.000 1.092 95 R N -1.264 119.194 120.500 -0.070 0.000 2.651 95 R HA 0.718 5.058 4.340 -0.000 0.000 0.278 95 R C -1.480 174.715 176.300 -0.175 0.000 1.010 95 R CA -0.375 55.630 56.100 -0.158 0.000 0.896 95 R CB 2.234 32.390 30.300 -0.240 0.000 1.211 95 R HN 0.489 nan 8.270 nan 0.000 0.456 96 T N 1.749 116.155 114.554 -0.245 0.000 2.993 96 T HA 0.521 4.871 4.350 -0.000 0.000 0.312 96 T C -1.201 173.348 174.700 -0.251 0.000 1.115 96 T CA -0.629 61.375 62.100 -0.160 0.000 1.027 96 T CB 0.851 69.689 68.868 -0.051 0.000 1.116 96 T HN 0.190 nan 8.240 nan 0.000 0.464 97 F N 1.203 121.121 119.950 -0.053 0.000 2.425 97 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 97 F C 1.298 177.110 175.800 0.019 0.000 1.085 97 F CA -0.340 57.634 58.000 -0.043 0.000 1.028 97 F CB 1.131 40.059 39.000 -0.121 0.000 1.177 97 F HN 0.737 nan 8.300 nan 0.000 0.487 98 G N 0.286 109.252 108.800 0.277 0.000 2.621 98 G HA2 0.378 4.338 3.960 -0.000 0.000 0.271 98 G HA3 0.378 4.338 3.960 -0.000 0.000 0.271 98 G C 0.965 176.045 174.900 0.301 0.000 1.236 98 G CA -0.283 44.942 45.100 0.208 0.000 0.958 98 G HN 0.904 nan 8.290 nan 0.000 0.512 99 G N -1.561 107.365 108.800 0.210 0.000 2.650 99 G HA2 0.471 4.431 3.960 -0.000 0.000 0.214 99 G HA3 0.471 4.431 3.960 -0.000 0.000 0.214 99 G C 0.970 175.972 174.900 0.169 0.000 1.136 99 G CA 0.961 46.182 45.100 0.202 0.000 0.789 99 G HN 1.968 nan 8.290 nan 0.000 0.536 100 G N -1.783 107.051 108.800 0.057 0.000 2.692 100 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 100 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 100 G C -0.601 174.230 174.900 -0.115 0.000 1.243 100 G CA -0.346 44.547 45.100 -0.344 0.000 0.782 100 G HN 0.562 nan 8.290 nan 0.000 0.625 101 T N 2.245 116.752 114.554 -0.078 0.000 2.840 101 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 101 T C 0.157 174.895 174.700 0.063 0.000 0.991 101 T CA -0.630 61.503 62.100 0.055 0.000 0.964 101 T CB 1.208 70.169 68.868 0.154 0.000 0.954 101 T HN 0.619 nan 8.240 nan 0.000 0.438 102 K N 2.593 123.022 120.400 0.049 0.000 2.248 102 K HA 0.468 4.787 4.320 -0.000 0.000 0.281 102 K C -0.689 175.981 176.600 0.115 0.000 1.054 102 K CA -0.760 55.566 56.287 0.064 0.000 0.903 102 K CB 0.918 33.442 32.500 0.040 0.000 1.077 102 K HN 0.254 nan 8.250 nan 0.000 0.474 103 L N 3.390 124.718 121.223 0.174 0.000 2.265 103 L HA 0.265 4.605 4.340 -0.000 0.000 0.289 103 L C -0.521 176.434 176.870 0.141 0.000 1.033 103 L CA 0.135 55.081 54.840 0.176 0.000 0.814 103 L CB 0.750 42.978 42.059 0.282 0.000 1.203 103 L HN 0.530 nan 8.230 nan 0.000 0.423 104 E N 4.756 125.028 120.200 0.120 0.000 2.222 104 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 104 E C -0.947 175.720 176.600 0.112 0.000 0.963 104 E CA -0.815 55.664 56.400 0.130 0.000 0.837 104 E CB 2.413 32.217 29.700 0.174 0.000 1.183 104 E HN 0.410 nan 8.360 nan 0.000 0.403 105 I N 1.558 122.189 120.570 0.102 0.000 2.377 105 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 105 I C 0.320 176.469 176.117 0.053 0.000 0.987 105 I CA -0.658 60.671 61.300 0.048 0.000 1.185 105 I CB 1.264 39.260 38.000 -0.008 0.000 1.341 105 I HN 0.273 nan 8.210 nan 0.000 0.455 106 K N 6.940 127.346 120.400 0.011 0.000 2.172 106 K HA 0.612 4.931 4.320 -0.000 0.000 0.276 106 K C -0.350 176.103 176.600 -0.246 0.000 1.013 106 K CA -0.468 55.798 56.287 -0.034 0.000 0.913 106 K CB 1.468 33.999 32.500 0.053 0.000 1.055 106 K HN 0.790 nan 8.250 nan 0.000 0.461 107 R N 1.495 121.640 120.500 -0.592 0.000 2.846 107 R HA 0.645 4.985 4.340 -0.000 0.000 0.263 107 R C -1.297 174.775 176.300 -0.381 0.000 1.080 107 R CA -1.144 54.671 56.100 -0.475 0.000 0.961 107 R CB 0.664 30.662 30.300 -0.503 0.000 1.231 107 R HN 0.469 nan 8.270 nan 0.000 0.465 108 A N 1.036 123.751 122.820 -0.175 0.000 2.407 108 A HA 0.221 4.541 4.320 -0.000 0.000 0.248 108 A C -0.617 177.017 177.584 0.083 0.000 1.082 108 A CA -0.298 51.725 52.037 -0.022 0.000 0.785 108 A CB -0.113 18.888 19.000 0.001 0.000 1.020 108 A HN 0.658 nan 8.150 nan 0.000 0.489 109 D N 0.477 121.002 120.400 0.208 0.000 2.472 109 D HA 0.412 5.052 4.640 -0.000 0.000 0.237 109 D C 0.147 176.612 176.300 0.276 0.000 1.141 109 D CA 1.590 55.794 54.000 0.341 0.000 0.875 109 D CB 0.764 41.721 40.800 0.262 0.000 1.192 109 D HN 0.770 nan 8.370 nan 0.000 0.450 110 A N 0.928 123.963 122.820 0.358 0.000 2.427 110 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 110 A C -0.480 177.251 177.584 0.245 0.000 1.036 110 A CA -0.666 51.520 52.037 0.249 0.000 0.701 110 A CB 1.467 20.588 19.000 0.202 0.000 1.250 110 A HN 0.552 nan 8.150 nan 0.000 0.412 111 A N 3.625 126.543 122.820 0.163 0.000 2.371 111 A HA 0.741 5.061 4.320 -0.000 0.000 0.257 111 A C -2.164 175.444 177.584 0.040 0.000 1.089 111 A CA -1.246 50.839 52.037 0.080 0.000 0.794 111 A CB -0.265 18.786 19.000 0.085 0.000 1.029 111 A HN 0.621 nan 8.150 nan 0.000 0.488 112 P HA 0.247 nan 4.420 nan 0.000 0.277 112 P C -0.595 176.720 177.300 0.025 0.000 1.240 112 P CA -0.021 63.087 63.100 0.013 0.000 0.798 112 P CB 0.869 32.438 31.700 -0.217 0.000 0.979 113 T N 1.401 115.998 114.554 0.072 0.000 2.758 113 T HA 0.346 4.696 4.350 -0.000 0.000 0.285 113 T C -0.039 174.701 174.700 0.066 0.000 0.981 113 T CA -0.344 61.790 62.100 0.057 0.000 0.965 113 T CB 0.537 69.447 68.868 0.070 0.000 0.927 113 T HN 0.092 nan 8.240 nan 0.000 0.448 114 V N 3.304 123.236 119.914 0.030 0.000 2.483 114 V HA 0.644 4.763 4.120 -0.000 0.000 0.295 114 V C 0.025 176.135 176.094 0.027 0.000 1.035 114 V CA -0.687 61.627 62.300 0.024 0.000 0.896 114 V CB 1.836 33.630 31.823 -0.047 0.000 0.986 114 V HN 0.921 nan 8.190 nan 0.000 0.447 115 S N 4.545 120.289 115.700 0.074 0.000 2.538 115 S HA 0.695 5.165 4.470 -0.000 0.000 0.288 115 S C -0.691 173.809 174.600 -0.167 0.000 1.108 115 S CA -0.411 57.766 58.200 -0.039 0.000 0.971 115 S CB 1.917 65.207 63.200 0.150 0.000 1.041 115 S HN 0.692 nan 8.310 nan 0.000 0.483 116 I N 2.687 123.006 120.570 -0.418 0.000 2.530 116 I HA 0.666 4.835 4.170 -0.000 0.000 0.297 116 I C -1.906 173.808 176.117 -0.672 0.000 1.011 116 I CA -1.090 60.050 61.300 -0.266 0.000 1.107 116 I CB 0.999 39.023 38.000 0.039 0.000 1.285 116 I HN 0.563 nan 8.210 nan 0.000 0.436 117 F N 6.723 126.665 119.950 -0.013 0.000 2.536 117 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 117 F C -2.373 173.288 175.800 -0.232 0.000 1.144 117 F CA -2.151 55.761 58.000 -0.146 0.000 0.924 117 F CB 1.335 40.241 39.000 -0.157 0.000 1.181 117 F HN 0.241 nan 8.300 nan 0.000 0.438 118 P HA 0.270 nan 4.420 nan 0.000 0.274 118 P C -2.604 174.542 177.300 -0.257 0.000 1.256 118 P CA -1.358 61.402 63.100 -0.566 0.000 0.795 118 P CB 0.140 31.286 31.700 -0.923 0.000 1.038 119 P HA 0.051 nan 4.420 nan 0.000 0.268 119 P C -0.180 177.005 177.300 -0.192 0.000 1.205 119 P CA 0.126 63.046 63.100 -0.300 0.000 0.771 119 P CB 0.138 31.514 31.700 -0.541 0.000 0.858 120 S N 0.663 116.278 115.700 -0.141 0.000 2.603 120 S HA 0.117 4.587 4.470 -0.000 0.000 0.268 120 S C 1.426 175.979 174.600 -0.078 0.000 1.317 120 S CA 0.127 58.272 58.200 -0.092 0.000 1.012 120 S CB 0.557 63.712 63.200 -0.074 0.000 0.926 120 S HN 0.482 nan 8.310 nan 0.000 0.539 121 S N 0.804 116.474 115.700 -0.049 0.000 2.402 121 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 121 S C 1.617 176.197 174.600 -0.034 0.000 1.021 121 S CA 0.823 59.004 58.200 -0.032 0.000 0.974 121 S CB -0.755 62.435 63.200 -0.016 0.000 0.800 121 S HN 0.884 nan 8.310 nan 0.000 0.484 122 E N 1.544 121.721 120.200 -0.037 0.000 2.204 122 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 122 E C 2.105 178.679 176.600 -0.043 0.000 0.989 122 E CA 1.163 57.543 56.400 -0.034 0.000 0.824 122 E CB -0.484 29.197 29.700 -0.032 0.000 0.756 122 E HN 0.801 nan 8.360 nan 0.000 0.477 123 Q N 0.816 120.579 119.800 -0.061 0.000 2.163 123 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 123 Q C 2.474 178.432 176.000 -0.069 0.000 0.954 123 Q CA 0.349 56.110 55.803 -0.071 0.000 0.851 123 Q CB 0.068 28.746 28.738 -0.100 0.000 0.928 123 Q HN 0.285 nan 8.270 nan 0.000 0.459 124 L N 0.332 121.510 121.223 -0.074 0.000 2.046 124 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 124 L C 2.392 179.248 176.870 -0.022 0.000 1.077 124 L CA 1.558 56.367 54.840 -0.052 0.000 0.747 124 L CB -0.583 41.455 42.059 -0.034 0.000 0.896 124 L HN 0.255 nan 8.230 nan 0.000 0.432 125 T N -1.629 112.914 114.554 -0.020 0.000 2.803 125 T HA -0.212 4.137 4.350 -0.000 0.000 0.269 125 T C 2.060 176.753 174.700 -0.012 0.000 1.052 125 T CA 1.691 63.784 62.100 -0.011 0.000 1.136 125 T CB -0.163 68.698 68.868 -0.012 0.000 0.864 125 T HN 0.233 nan 8.240 nan 0.000 0.467 126 S N -0.691 114.997 115.700 -0.021 0.000 2.522 126 S HA 0.237 4.707 4.470 -0.000 0.000 0.227 126 S C 1.742 176.332 174.600 -0.017 0.000 0.986 126 S CA 0.988 59.176 58.200 -0.020 0.000 0.929 126 S CB -0.393 62.790 63.200 -0.028 0.000 0.769 126 S HN 0.786 nan 8.310 nan 0.000 0.529 127 G N -0.513 108.277 108.800 -0.016 0.000 2.179 127 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 127 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 127 G C 0.222 175.112 174.900 -0.017 0.000 0.990 127 G CA -0.134 44.961 45.100 -0.008 0.000 0.646 127 G HN 0.921 nan 8.290 nan 0.000 0.517 128 G N -0.922 107.853 108.800 -0.041 0.000 2.537 128 G HA2 0.914 4.874 3.960 -0.000 0.000 0.308 128 G HA3 0.914 4.874 3.960 -0.000 0.000 0.308 128 G C -0.515 174.311 174.900 -0.124 0.000 1.237 128 G CA -0.119 44.942 45.100 -0.065 0.000 0.968 128 G HN 1.679 nan 8.290 nan 0.000 0.481 129 A N 0.442 123.160 122.820 -0.170 0.000 2.530 129 A HA 0.697 5.017 4.320 -0.000 0.000 0.279 129 A C -0.404 176.994 177.584 -0.311 0.000 1.109 129 A CA -0.451 51.387 52.037 -0.332 0.000 0.763 129 A CB 1.137 19.799 19.000 -0.563 0.000 1.257 129 A HN 0.767 nan 8.150 nan 0.000 0.424 130 S N 0.962 116.495 115.700 -0.278 0.000 2.451 130 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 130 S C -0.154 174.302 174.600 -0.240 0.000 1.116 130 S CA -0.536 57.523 58.200 -0.236 0.000 1.093 130 S CB 1.532 64.632 63.200 -0.168 0.000 1.017 130 S HN 0.669 nan 8.310 nan 0.000 0.482 131 V N 3.792 123.560 119.914 -0.244 0.000 2.398 131 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 131 V C -0.211 175.873 176.094 -0.017 0.000 1.026 131 V CA -0.655 61.585 62.300 -0.100 0.000 0.868 131 V CB 1.346 33.122 31.823 -0.078 0.000 0.982 131 V HN 0.669 nan 8.190 nan 0.000 0.443 132 V N 3.663 123.655 119.914 0.131 0.000 2.581 132 V HA 0.504 4.623 4.120 -0.000 0.000 0.303 132 V C -0.235 176.002 176.094 0.238 0.000 1.041 132 V CA -0.499 61.861 62.300 0.100 0.000 0.907 132 V CB 1.896 33.591 31.823 -0.212 0.000 0.994 132 V HN 1.006 nan 8.190 nan 0.000 0.442 133 c N 5.726 124.429 118.600 0.171 0.000 2.396 133 c HA 0.754 5.324 4.570 -0.000 0.000 0.321 133 c C -0.950 173.143 174.090 0.005 0.000 1.233 133 c CA -0.616 55.756 56.329 0.072 0.000 1.440 133 c CB 0.018 42.496 42.510 -0.053 0.000 2.110 133 c HN 0.668 nan 8.230 nan 0.000 0.473 134 F N 6.222 126.295 119.950 0.206 0.000 2.443 134 F HA 0.673 5.200 4.527 -0.000 0.000 0.335 134 F C 0.022 175.862 175.800 0.066 0.000 1.104 134 F CA -1.159 56.922 58.000 0.136 0.000 1.013 134 F CB 1.432 40.548 39.000 0.194 0.000 1.136 134 F HN 0.206 nan 8.300 nan 0.000 0.470 135 L N 3.899 125.272 121.223 0.250 0.000 2.353 135 L HA 0.386 4.726 4.340 -0.000 0.000 0.270 135 L C -0.679 176.371 176.870 0.300 0.000 1.003 135 L CA -0.435 54.490 54.840 0.142 0.000 0.862 135 L CB 0.782 42.803 42.059 -0.063 0.000 1.221 135 L HN 0.643 nan 8.230 nan 0.000 0.430 136 N N 2.629 121.475 118.700 0.243 0.000 2.430 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.298 136 N C -0.336 175.300 175.510 0.209 0.000 1.130 136 N CA -0.801 52.370 53.050 0.200 0.000 0.894 136 N CB 0.911 39.449 38.487 0.085 0.000 1.209 136 N HN 0.378 nan 8.380 nan 0.000 0.503 137 N N 0.596 119.354 118.700 0.096 0.000 2.696 137 N HA -0.192 4.548 4.740 -0.000 0.000 0.256 137 N C -1.597 173.991 175.510 0.131 0.000 1.031 137 N CA 0.826 53.904 53.050 0.046 0.000 0.730 137 N CB -1.289 37.226 38.487 0.046 0.000 0.894 137 N HN 0.430 nan 8.380 nan 0.000 0.544 138 F N -2.024 117.982 119.950 0.093 0.000 2.618 138 F HA 0.866 5.392 4.527 -0.000 0.000 0.332 138 F C -0.375 175.602 175.800 0.295 0.000 1.061 138 F CA -1.423 56.614 58.000 0.060 0.000 0.974 138 F CB 1.405 40.270 39.000 -0.226 0.000 1.310 138 F HN 0.012 nan 8.300 nan 0.000 0.491 139 Y N 1.490 122.044 120.300 0.424 0.000 2.474 139 Y HA 0.442 4.992 4.550 -0.000 0.000 0.326 139 Y C -2.988 173.246 175.900 0.558 0.000 1.160 139 Y CA -2.134 56.236 58.100 0.450 0.000 1.056 139 Y CB 2.253 40.875 38.460 0.269 0.000 1.330 139 Y HN 0.542 nan 8.280 nan 0.000 0.447 140 P HA 0.122 nan 4.420 nan 0.000 0.277 140 P C -0.083 177.173 177.300 -0.073 0.000 1.276 140 P CA -0.106 62.595 63.100 -0.665 0.000 0.788 140 P CB 1.383 32.806 31.700 -0.461 0.000 1.114 141 K N -0.538 119.591 120.400 -0.451 0.000 2.147 141 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 141 K C 0.271 176.955 176.600 0.140 0.000 1.049 141 K CA 0.993 57.035 56.287 -0.408 0.000 0.936 141 K CB -0.342 31.499 32.500 -1.098 0.000 0.722 141 K HN 0.422 nan 8.250 nan 0.000 0.446 142 D N 0.982 121.385 120.400 0.004 0.000 2.450 142 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 142 D C -0.368 176.057 176.300 0.209 0.000 1.162 142 D CA 0.750 54.784 54.000 0.057 0.000 0.879 142 D CB 0.699 41.471 40.800 -0.047 0.000 1.163 142 D HN 0.197 nan 8.370 nan 0.000 0.472 143 I N 1.983 122.702 120.570 0.249 0.000 2.908 143 I HA 0.202 4.372 4.170 -0.000 0.000 0.300 143 I C -1.537 174.661 176.117 0.135 0.000 1.385 143 I CA -0.752 60.646 61.300 0.163 0.000 1.004 143 I CB 2.324 40.293 38.000 -0.051 0.000 1.309 143 I HN 0.141 nan 8.210 nan 0.000 0.449 144 N N 5.520 124.242 118.700 0.036 0.000 2.354 144 N HA 0.529 5.269 4.740 -0.000 0.000 0.287 144 N C -2.071 173.412 175.510 -0.046 0.000 1.016 144 N CA -0.251 52.813 53.050 0.025 0.000 0.871 144 N CB 2.273 40.766 38.487 0.011 0.000 1.299 144 N HN 0.345 nan 8.380 nan 0.000 0.482 145 V N 4.073 123.958 119.914 -0.048 0.000 2.540 145 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 145 V C -0.242 175.782 176.094 -0.117 0.000 1.035 145 V CA -0.751 61.463 62.300 -0.144 0.000 0.873 145 V CB 1.745 33.452 31.823 -0.192 0.000 0.992 145 V HN 0.667 nan 8.190 nan 0.000 0.428 146 K N 2.997 123.286 120.400 -0.185 0.000 2.375 146 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 146 K C -1.864 174.616 176.600 -0.199 0.000 0.942 146 K CA -0.810 55.419 56.287 -0.095 0.000 0.806 146 K CB 2.336 34.810 32.500 -0.043 0.000 1.227 146 K HN 0.487 nan 8.250 nan 0.000 0.430 147 W N 1.941 123.232 121.300 -0.015 0.000 2.478 147 W HA 0.408 5.068 4.660 -0.000 0.000 0.318 147 W C -0.309 176.182 176.519 -0.046 0.000 1.062 147 W CA -0.578 56.758 57.345 -0.015 0.000 1.210 147 W CB 1.906 31.371 29.460 0.009 0.000 1.325 147 W HN 0.283 nan 8.180 nan 0.000 0.496 148 K N 4.717 125.215 120.400 0.163 0.000 2.426 148 K HA 0.530 4.850 4.320 -0.000 0.000 0.254 148 K C -0.975 175.588 176.600 -0.061 0.000 0.936 148 K CA -0.831 55.469 56.287 0.022 0.000 0.801 148 K CB 2.087 34.567 32.500 -0.034 0.000 1.139 148 K HN 0.391 nan 8.250 nan 0.000 0.424 149 I N 2.853 123.320 120.570 -0.171 0.000 2.362 149 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 149 I C -0.269 175.641 176.117 -0.345 0.000 0.994 149 I CA -0.369 60.685 61.300 -0.409 0.000 1.158 149 I CB 1.358 39.072 38.000 -0.477 0.000 1.315 149 I HN 0.653 nan 8.210 nan 0.000 0.451 150 D N 5.428 125.629 120.400 -0.332 0.000 2.811 150 D HA -0.210 4.429 4.640 -0.000 0.000 0.231 150 D C 1.138 177.359 176.300 -0.130 0.000 1.157 150 D CA 1.716 55.604 54.000 -0.186 0.000 0.716 150 D CB -0.836 39.906 40.800 -0.098 0.000 1.077 150 D HN 1.139 nan 8.370 nan 0.000 0.428 151 G N -1.442 107.280 108.800 -0.130 0.000 2.217 151 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.246 151 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.246 151 G C 0.289 175.144 174.900 -0.075 0.000 0.990 151 G CA 0.764 45.812 45.100 -0.087 0.000 0.627 151 G HN 1.266 nan 8.290 nan 0.000 0.522 152 S N -0.194 115.451 115.700 -0.091 0.000 2.501 152 S HA 0.679 5.149 4.470 -0.000 0.000 0.301 152 S C -0.237 174.329 174.600 -0.057 0.000 1.096 152 S CA 0.079 58.238 58.200 -0.069 0.000 1.063 152 S CB 2.623 65.781 63.200 -0.070 0.000 1.042 152 S HN 0.686 nan 8.310 nan 0.000 0.494 153 E N 1.322 121.507 120.200 -0.026 0.000 2.392 153 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 153 E C -0.207 176.400 176.600 0.011 0.000 1.024 153 E CA -0.401 56.005 56.400 0.009 0.000 0.903 153 E CB 0.581 30.291 29.700 0.017 0.000 0.963 153 E HN 0.677 nan 8.360 nan 0.000 0.432 154 R N 3.129 123.661 120.500 0.053 0.000 2.561 154 R HA 0.169 4.509 4.340 -0.000 0.000 0.297 154 R C 0.144 176.492 176.300 0.079 0.000 0.969 154 R CA -0.285 55.836 56.100 0.036 0.000 0.879 154 R CB 1.119 31.420 30.300 0.002 0.000 1.178 154 R HN 0.682 nan 8.270 nan 0.000 0.445 155 Q N 1.461 121.292 119.800 0.052 0.000 2.391 155 Q HA 0.068 4.408 4.340 -0.000 0.000 0.243 155 Q C -0.143 175.881 176.000 0.041 0.000 0.874 155 Q CA -0.048 55.797 55.803 0.069 0.000 0.950 155 Q CB 0.521 29.295 28.738 0.060 0.000 1.103 155 Q HN 0.523 nan 8.270 nan 0.000 0.544 156 N N 0.211 118.920 118.700 0.016 0.000 2.513 156 N HA 0.179 4.918 4.740 -0.000 0.000 0.268 156 N C 0.531 176.025 175.510 -0.026 0.000 1.180 156 N CA 1.503 54.554 53.050 0.002 0.000 0.948 156 N CB 0.639 39.126 38.487 0.001 0.000 1.083 156 N HN 0.314 nan 8.380 nan 0.000 0.455 157 G N 1.097 109.881 108.800 -0.026 0.000 2.132 157 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 157 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 157 G C -0.414 174.433 174.900 -0.087 0.000 0.989 157 G CA 0.224 45.290 45.100 -0.057 0.000 0.676 157 G HN 0.554 nan 8.290 nan 0.000 0.522 158 V N 1.760 121.649 119.914 -0.042 0.000 2.481 158 V HA 0.647 4.767 4.120 -0.000 0.000 0.286 158 V C 0.468 176.587 176.094 0.041 0.000 1.042 158 V CA -0.800 61.492 62.300 -0.014 0.000 0.928 158 V CB 1.842 33.716 31.823 0.086 0.000 0.986 158 V HN 0.221 nan 8.190 nan 0.000 0.462 159 L N 4.871 126.124 121.223 0.049 0.000 2.343 159 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 159 L C -0.353 176.577 176.870 0.099 0.000 0.996 159 L CA -0.015 54.867 54.840 0.069 0.000 0.831 159 L CB 1.451 43.533 42.059 0.040 0.000 1.232 159 L HN 0.747 nan 8.230 nan 0.000 0.413 160 N N 1.649 120.424 118.700 0.126 0.000 2.362 160 N HA 0.516 5.256 4.740 -0.000 0.000 0.298 160 N C -0.861 174.743 175.510 0.156 0.000 1.048 160 N CA -0.282 52.822 53.050 0.089 0.000 0.858 160 N CB 2.348 40.910 38.487 0.125 0.000 1.218 160 N HN 0.399 nan 8.380 nan 0.000 0.488 161 S N 1.650 117.384 115.700 0.057 0.000 2.614 161 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 161 S C -1.673 173.028 174.600 0.168 0.000 1.161 161 S CA -0.670 57.656 58.200 0.209 0.000 0.969 161 S CB 0.675 63.969 63.200 0.157 0.000 1.059 161 S HN 0.484 nan 8.310 nan 0.000 0.482 162 W N 3.497 124.877 121.300 0.133 0.000 2.512 162 W HA 0.354 5.014 4.660 -0.000 0.000 0.335 162 W C 0.776 177.371 176.519 0.126 0.000 1.088 162 W CA -0.730 56.706 57.345 0.151 0.000 1.236 162 W CB 1.878 31.421 29.460 0.138 0.000 1.307 162 W HN 0.752 nan 8.180 nan 0.000 0.567 163 T N -0.989 113.762 114.554 0.329 0.000 2.847 163 T HA 0.162 4.512 4.350 -0.000 0.000 0.279 163 T C 0.033 174.875 174.700 0.236 0.000 0.984 163 T CA -0.728 61.492 62.100 0.200 0.000 0.988 163 T CB 1.415 70.338 68.868 0.091 0.000 1.040 163 T HN 0.166 nan 8.240 nan 0.000 0.528 164 D N 0.544 121.023 120.400 0.130 0.000 2.360 164 D HA 0.127 4.767 4.640 -0.000 0.000 0.242 164 D C 0.421 176.705 176.300 -0.026 0.000 1.184 164 D CA -0.202 53.860 54.000 0.103 0.000 0.930 164 D CB 0.597 41.427 40.800 0.051 0.000 1.161 164 D HN 0.642 nan 8.370 nan 0.000 0.447 165 Q N 0.496 120.196 119.800 -0.166 0.000 2.386 165 Q HA -0.058 4.282 4.340 -0.000 0.000 0.282 165 Q C -0.668 175.180 176.000 -0.252 0.000 1.050 165 Q CA 0.149 55.651 55.803 -0.502 0.000 0.918 165 Q CB 0.527 28.986 28.738 -0.464 0.000 1.266 165 Q HN 0.299 nan 8.270 nan 0.000 0.423 166 D N 0.466 120.710 120.400 -0.260 0.000 2.348 166 D HA 0.045 4.685 4.640 -0.000 0.000 0.253 166 D C 0.199 176.435 176.300 -0.105 0.000 1.161 166 D CA 0.205 54.118 54.000 -0.144 0.000 0.876 166 D CB 0.893 41.615 40.800 -0.129 0.000 1.160 166 D HN 0.456 nan 8.370 nan 0.000 0.459 167 S N 2.960 118.620 115.700 -0.066 0.000 2.507 167 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 167 S C 1.474 176.053 174.600 -0.034 0.000 0.988 167 S CA 0.562 58.739 58.200 -0.038 0.000 0.944 167 S CB 0.039 63.227 63.200 -0.020 0.000 0.762 167 S HN 0.514 nan 8.310 nan 0.000 0.526 168 K N 1.047 121.420 120.400 -0.044 0.000 2.216 168 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 168 K C 0.949 177.521 176.600 -0.047 0.000 1.041 168 K CA 1.177 57.442 56.287 -0.037 0.000 0.966 168 K CB 0.128 32.609 32.500 -0.031 0.000 0.955 168 K HN 0.266 nan 8.250 nan 0.000 0.468 169 D N -0.754 119.611 120.400 -0.059 0.000 2.369 169 D HA 0.069 4.708 4.640 -0.000 0.000 0.211 169 D C -0.207 176.039 176.300 -0.090 0.000 1.077 169 D CA 0.144 54.107 54.000 -0.062 0.000 0.842 169 D CB 0.636 41.408 40.800 -0.045 0.000 0.947 169 D HN 0.084 nan 8.370 nan 0.000 0.509 170 S N -0.928 114.705 115.700 -0.112 0.000 3.476 170 S HA -0.190 4.280 4.470 -0.000 0.000 0.309 170 S C 0.604 175.112 174.600 -0.153 0.000 1.222 170 S CA 1.111 59.222 58.200 -0.149 0.000 0.922 170 S CB -2.639 60.468 63.200 -0.155 0.000 1.023 170 S HN 0.849 nan 8.310 nan 0.000 0.591 171 T N -1.533 112.930 114.554 -0.152 0.000 2.923 171 T HA 0.768 5.118 4.350 -0.000 0.000 0.281 171 T C -0.250 174.229 174.700 -0.367 0.000 0.995 171 T CA -0.646 61.392 62.100 -0.104 0.000 0.985 171 T CB 1.023 69.867 68.868 -0.040 0.000 1.114 171 T HN 0.161 nan 8.240 nan 0.000 0.548 172 Y N -0.910 119.202 120.300 -0.313 0.000 2.587 172 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 172 Y C 0.537 176.022 175.900 -0.692 0.000 1.065 172 Y CA -0.833 56.997 58.100 -0.450 0.000 1.126 172 Y CB 2.565 40.708 38.460 -0.528 0.000 1.279 172 Y HN 0.775 nan 8.280 nan 0.000 0.489 173 S N 1.752 117.351 115.700 -0.169 0.000 2.588 173 S HA 0.713 5.183 4.470 -0.000 0.000 0.275 173 S C -1.453 173.220 174.600 0.122 0.000 1.130 173 S CA -0.876 57.325 58.200 0.002 0.000 0.855 173 S CB 1.992 65.195 63.200 0.005 0.000 1.116 173 S HN 0.626 nan 8.310 nan 0.000 0.472 174 M N 1.795 121.494 119.600 0.166 0.000 2.470 174 M HA 0.581 5.061 4.480 -0.000 0.000 0.285 174 M C -1.660 174.644 176.300 0.007 0.000 1.213 174 M CA -0.330 54.885 55.300 -0.142 0.000 0.901 174 M CB 2.134 34.379 32.600 -0.592 0.000 1.718 174 M HN 0.628 nan 8.290 nan 0.000 0.469 175 S N 1.595 117.292 115.700 -0.006 0.000 2.500 175 S HA 0.709 5.179 4.470 -0.000 0.000 0.301 175 S C -1.410 173.211 174.600 0.035 0.000 1.092 175 S CA -0.418 57.878 58.200 0.160 0.000 1.030 175 S CB 1.745 65.107 63.200 0.270 0.000 1.031 175 S HN 0.691 nan 8.310 nan 0.000 0.483 176 S N 2.914 118.669 115.700 0.093 0.000 2.647 176 S HA 0.668 5.138 4.470 -0.000 0.000 0.300 176 S C -1.154 173.629 174.600 0.305 0.000 1.129 176 S CA -0.397 57.920 58.200 0.195 0.000 1.029 176 S CB 1.138 64.478 63.200 0.232 0.000 1.007 176 S HN 0.719 nan 8.310 nan 0.000 0.484 177 T N 5.088 119.743 114.554 0.168 0.000 2.812 177 T HA 0.466 4.815 4.350 -0.000 0.000 0.282 177 T C -1.036 173.555 174.700 -0.181 0.000 0.990 177 T CA -0.426 61.680 62.100 0.010 0.000 0.960 177 T CB 1.116 69.966 68.868 -0.030 0.000 0.948 177 T HN 0.537 nan 8.240 nan 0.000 0.438 178 L N 3.997 124.917 121.223 -0.505 0.000 2.265 178 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 178 L C -0.344 176.297 176.870 -0.381 0.000 1.033 178 L CA 0.167 54.608 54.840 -0.665 0.000 0.814 178 L CB 1.010 42.248 42.059 -1.369 0.000 1.203 178 L HN 0.563 nan 8.230 nan 0.000 0.423 179 T N 6.689 121.101 114.554 -0.238 0.000 2.779 179 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 179 T C -0.216 174.416 174.700 -0.113 0.000 0.987 179 T CA -0.303 61.699 62.100 -0.163 0.000 0.966 179 T CB 0.801 69.602 68.868 -0.112 0.000 0.933 179 T HN 0.489 nan 8.240 nan 0.000 0.442 180 L N 1.843 123.011 121.223 -0.093 0.000 2.257 180 L HA 0.690 5.029 4.340 -0.000 0.000 0.257 180 L C 0.805 177.668 176.870 -0.012 0.000 1.033 180 L CA -1.380 53.449 54.840 -0.019 0.000 0.835 180 L CB 1.927 44.022 42.059 0.060 0.000 1.398 180 L HN 0.614 nan 8.230 nan 0.000 0.429 181 T N -3.365 111.207 114.554 0.031 0.000 2.899 181 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 181 T C 0.718 175.459 174.700 0.069 0.000 1.004 181 T CA -0.623 61.495 62.100 0.029 0.000 1.043 181 T CB 1.671 70.561 68.868 0.036 0.000 1.013 181 T HN 0.692 nan 8.240 nan 0.000 0.518 182 K N 0.376 120.809 120.400 0.055 0.000 2.097 182 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 182 K C 1.427 178.111 176.600 0.140 0.000 1.049 182 K CA 1.686 58.036 56.287 0.106 0.000 0.933 182 K CB -0.253 32.287 32.500 0.067 0.000 0.717 182 K HN 0.611 nan 8.250 nan 0.000 0.442 183 D N 0.514 120.967 120.400 0.088 0.000 2.117 183 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 183 D C 1.842 178.193 176.300 0.086 0.000 0.987 183 D CA 1.210 55.251 54.000 0.069 0.000 0.829 183 D CB -0.083 40.742 40.800 0.043 0.000 0.961 183 D HN 0.306 nan 8.370 nan 0.000 0.460 184 E N -0.212 120.060 120.200 0.120 0.000 2.072 184 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 184 E C 2.026 178.783 176.600 0.262 0.000 0.982 184 E CA 0.706 57.205 56.400 0.166 0.000 0.803 184 E CB -0.540 29.257 29.700 0.162 0.000 0.755 184 E HN 0.338 nan 8.360 nan 0.000 0.453 185 Y N 1.563 121.943 120.300 0.134 0.000 2.165 185 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 185 Y C 1.549 177.560 175.900 0.186 0.000 1.155 185 Y CA 2.186 60.388 58.100 0.171 0.000 1.164 185 Y CB -0.097 38.377 38.460 0.023 0.000 0.978 185 Y HN 0.130 nan 8.280 nan 0.000 0.513 186 E N -0.407 119.812 120.200 0.032 0.000 2.511 186 E HA -0.083 4.266 4.350 -0.000 0.000 0.196 186 E C 1.787 178.319 176.600 -0.114 0.000 1.066 186 E CA 0.173 56.522 56.400 -0.085 0.000 0.871 186 E CB 0.010 29.712 29.700 0.003 0.000 0.863 186 E HN 0.505 nan 8.360 nan 0.000 0.520 187 R N -0.167 120.246 120.500 -0.146 0.000 2.300 187 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 187 R C 0.439 176.362 176.300 -0.628 0.000 0.920 187 R CA 0.367 56.244 56.100 -0.371 0.000 1.046 187 R CB 0.380 30.395 30.300 -0.476 0.000 0.984 187 R HN 0.122 nan 8.270 nan 0.000 0.493 188 H N -1.635 117.403 119.070 -0.053 0.000 2.834 188 H HA 0.203 4.759 4.556 -0.000 0.000 0.369 188 H C -0.103 175.154 175.328 -0.119 0.000 1.174 188 H CA -0.692 55.284 56.048 -0.120 0.000 1.165 188 H CB 1.911 31.553 29.762 -0.199 0.000 1.820 188 H HN -0.052 nan 8.280 nan 0.000 0.558 189 N N 0.039 118.702 118.700 -0.061 0.000 2.622 189 N HA -0.068 4.672 4.740 -0.000 0.000 0.213 189 N C 0.221 175.657 175.510 -0.123 0.000 1.037 189 N CA 0.122 53.141 53.050 -0.051 0.000 0.999 189 N CB 0.550 39.009 38.487 -0.047 0.000 1.342 189 N HN 0.308 nan 8.380 nan 0.000 0.465 190 S N 0.095 115.641 115.700 -0.256 0.000 2.481 190 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 190 S C -1.409 172.838 174.600 -0.588 0.000 1.247 190 S CA -0.295 57.723 58.200 -0.303 0.000 1.053 190 S CB -0.242 62.838 63.200 -0.200 0.000 0.925 190 S HN 0.222 nan 8.310 nan 0.000 0.491 191 Y N 3.056 123.099 120.300 -0.429 0.000 2.326 191 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 191 Y C 0.552 176.331 175.900 -0.202 0.000 0.962 191 Y CA -0.602 57.285 58.100 -0.355 0.000 1.167 191 Y CB 2.152 40.197 38.460 -0.692 0.000 1.148 191 Y HN 0.490 nan 8.280 nan 0.000 0.463 192 T N 2.553 117.154 114.554 0.077 0.000 2.876 192 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 192 T C -1.363 173.264 174.700 -0.121 0.000 1.014 192 T CA -0.581 61.517 62.100 -0.003 0.000 0.986 192 T CB 1.322 70.151 68.868 -0.064 0.000 1.021 192 T HN 0.692 nan 8.240 nan 0.000 0.458 193 c N 3.749 122.145 118.600 -0.340 0.000 2.281 193 c HA 0.553 5.123 4.570 -0.000 0.000 0.323 193 c C -0.221 173.624 174.090 -0.409 0.000 1.270 193 c CA -0.442 55.448 56.329 -0.731 0.000 1.559 193 c CB -0.920 41.137 42.510 -0.756 0.000 2.239 193 c HN 0.913 nan 8.230 nan 0.000 0.488 194 E N 3.960 123.937 120.200 -0.371 0.000 2.129 194 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 194 E C -0.579 175.893 176.600 -0.214 0.000 0.900 194 E CA -0.175 56.090 56.400 -0.224 0.000 0.755 194 E CB 1.756 31.363 29.700 -0.154 0.000 1.117 194 E HN 0.821 nan 8.360 nan 0.000 0.410 195 A N 3.065 125.777 122.820 -0.179 0.000 2.271 195 A HA 0.469 4.788 4.320 -0.000 0.000 0.317 195 A C -0.288 177.234 177.584 -0.103 0.000 1.245 195 A CA -0.532 51.404 52.037 -0.168 0.000 0.857 195 A CB 0.863 19.740 19.000 -0.205 0.000 1.175 195 A HN 0.463 nan 8.150 nan 0.000 0.512 196 T N 3.382 117.892 114.554 -0.073 0.000 2.770 196 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 196 T C -0.559 174.156 174.700 0.025 0.000 0.988 196 T CA -0.101 61.984 62.100 -0.025 0.000 0.957 196 T CB 0.291 69.142 68.868 -0.027 0.000 0.930 196 T HN 0.719 nan 8.240 nan 0.000 0.443 197 H N 2.280 121.300 119.070 -0.083 0.000 2.821 197 H HA 0.272 4.828 4.556 -0.000 0.000 0.373 197 H C 0.901 176.216 175.328 -0.021 0.000 1.165 197 H CA -0.830 55.177 56.048 -0.069 0.000 1.154 197 H CB 1.838 31.538 29.762 -0.103 0.000 1.765 197 H HN 0.652 nan 8.280 nan 0.000 0.549 198 K N 0.672 120.806 120.400 -0.443 0.000 2.360 198 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 198 K C 1.076 177.624 176.600 -0.086 0.000 1.046 198 K CA 1.896 58.043 56.287 -0.234 0.000 0.940 198 K CB -0.190 32.158 32.500 -0.254 0.000 0.748 198 K HN 0.495 nan 8.250 nan 0.000 0.465 199 T N -2.263 112.309 114.554 0.030 0.000 3.098 199 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 199 T C 0.699 175.456 174.700 0.095 0.000 1.145 199 T CA 0.334 62.523 62.100 0.148 0.000 1.092 199 T CB 0.036 69.091 68.868 0.313 0.000 0.908 199 T HN 0.203 nan 8.240 nan 0.000 0.526 200 S N 0.002 115.741 115.700 0.065 0.000 2.535 200 S HA 0.430 4.900 4.470 -0.000 0.000 0.272 200 S C 0.830 175.440 174.600 0.017 0.000 1.149 200 S CA -0.118 58.105 58.200 0.039 0.000 0.888 200 S CB 1.516 64.741 63.200 0.041 0.000 1.110 200 S HN 0.351 nan 8.310 nan 0.000 0.463 201 T N 0.490 115.049 114.554 0.008 0.000 3.085 201 T HA 0.189 4.538 4.350 -0.000 0.000 0.263 201 T C 0.562 175.260 174.700 -0.004 0.000 1.127 201 T CA 0.283 62.382 62.100 -0.001 0.000 1.103 201 T CB -0.190 68.677 68.868 -0.002 0.000 0.921 201 T HN 0.367 nan 8.240 nan 0.000 0.510 202 S N 3.437 119.137 115.700 -0.000 0.000 2.457 202 S HA 0.503 4.973 4.470 -0.000 0.000 0.289 202 S C -2.527 172.067 174.600 -0.011 0.000 1.163 202 S CA -1.100 57.096 58.200 -0.007 0.000 1.078 202 S CB 1.222 64.420 63.200 -0.004 0.000 0.987 202 S HN 0.264 nan 8.310 nan 0.000 0.482 203 P HA 0.297 nan 4.420 nan 0.000 0.274 203 P C -0.839 176.436 177.300 -0.042 0.000 1.237 203 P CA -0.563 62.515 63.100 -0.036 0.000 0.793 203 P CB 0.367 32.037 31.700 -0.049 0.000 0.977 204 I N 1.683 122.219 120.570 -0.057 0.000 2.342 204 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 204 I C -0.211 175.856 176.117 -0.082 0.000 1.010 204 I CA -0.104 61.161 61.300 -0.059 0.000 1.308 204 I CB 0.823 38.784 38.000 -0.064 0.000 1.400 204 I HN -0.007 nan 8.210 nan 0.000 0.488 205 V N 6.921 126.793 119.914 -0.070 0.000 2.448 205 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 205 V C -0.050 176.002 176.094 -0.070 0.000 1.025 205 V CA -0.826 61.425 62.300 -0.082 0.000 0.859 205 V CB 1.622 33.407 31.823 -0.065 0.000 0.988 205 V HN 0.491 nan 8.190 nan 0.000 0.431 206 K N 2.546 122.894 120.400 -0.087 0.000 2.378 206 K HA 0.821 5.140 4.320 -0.000 0.000 0.252 206 K C -0.593 175.996 176.600 -0.019 0.000 0.931 206 K CA -0.351 55.905 56.287 -0.052 0.000 0.794 206 K CB 2.193 34.651 32.500 -0.069 0.000 1.181 206 K HN 0.747 nan 8.250 nan 0.000 0.425 207 S N 2.022 117.745 115.700 0.038 0.000 2.625 207 S HA 0.852 5.322 4.470 -0.000 0.000 0.271 207 S C -1.820 172.897 174.600 0.194 0.000 1.161 207 S CA -0.757 57.484 58.200 0.069 0.000 0.820 207 S CB 0.796 63.991 63.200 -0.009 0.000 1.137 207 S HN 0.462 nan 8.310 nan 0.000 0.470 208 F N 0.518 120.530 119.950 0.104 0.000 2.693 208 F HA 0.710 5.237 4.527 -0.000 0.000 0.309 208 F C -1.395 174.500 175.800 0.159 0.000 1.129 208 F CA -0.984 57.077 58.000 0.103 0.000 0.948 208 F CB 0.913 39.967 39.000 0.091 0.000 1.315 208 F HN 0.421 nan 8.300 nan 0.000 0.447 209 N N 2.104 120.944 118.700 0.234 0.000 2.372 209 N HA 0.333 5.073 4.740 -0.000 0.000 0.291 209 N C 0.596 176.293 175.510 0.311 0.000 1.024 209 N CA -0.723 52.408 53.050 0.135 0.000 0.873 209 N CB 2.364 40.901 38.487 0.082 0.000 1.206 209 N HN 0.897 nan 8.380 nan 0.000 0.486 210 R N 2.294 122.956 120.500 0.271 0.000 2.083 210 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 210 R C 1.027 177.418 176.300 0.151 0.000 1.137 210 R CA 1.993 58.250 56.100 0.262 0.000 0.951 210 R CB -0.030 30.270 30.300 0.001 0.000 0.851 210 R HN 0.620 nan 8.270 nan 0.000 0.434 211 N N 0.304 119.055 118.700 0.086 0.000 2.519 211 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 211 N C 0.244 175.795 175.510 0.068 0.000 1.062 211 N CA 1.259 54.343 53.050 0.055 0.000 0.910 211 N CB -0.010 38.493 38.487 0.026 0.000 0.958 211 N HN 0.463 nan 8.380 nan 0.000 0.445 212 E N -0.923 119.338 120.200 0.101 0.000 2.499 212 E HA 0.188 4.538 4.350 -0.000 0.000 0.199 212 E C -0.326 176.334 176.600 0.100 0.000 1.016 212 E CA -0.457 55.997 56.400 0.090 0.000 0.933 212 E CB 0.246 30.000 29.700 0.090 0.000 1.050 212 E HN 0.265 nan 8.360 nan 0.000 0.462 213 C N 0.000 119.368 119.300 0.114 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.069 59.018 0.086 0.000 1.963 213 C CB 0.000 27.805 27.740 0.108 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568