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 4fab_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSQGNTYLRW YLQKPGQSPK DATA SEQUENCE VLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.348 176.300 0.079 0.000 2.045 1 D CA 0.000 54.051 54.000 0.085 0.000 0.868 1 D CB 0.000 40.850 40.800 0.084 0.000 0.688 2 V N 1.351 121.325 119.914 0.101 0.000 2.498 2 V HA 0.274 4.410 4.120 0.028 0.000 0.279 2 V C 0.042 176.186 176.094 0.083 0.000 1.048 2 V CA -0.545 61.811 62.300 0.094 0.000 0.967 2 V CB 1.632 33.539 31.823 0.140 0.000 0.988 2 V HN 0.447 nan 8.190 nan 0.000 0.473 3 V N 7.720 127.677 119.914 0.073 0.000 2.403 3 V HA 0.154 4.290 4.120 0.028 0.000 0.265 3 V C 0.444 176.582 176.094 0.074 0.000 1.034 3 V CA 0.262 62.604 62.300 0.070 0.000 1.036 3 V CB 0.421 32.281 31.823 0.061 0.000 1.032 3 V HN 0.686 nan 8.190 nan 0.000 0.478 4 M N 4.872 124.512 119.600 0.067 0.000 2.131 4 M HA 0.320 4.817 4.480 0.028 0.000 0.345 4 M C -0.007 176.326 176.300 0.055 0.000 1.060 4 M CA 0.103 55.430 55.300 0.045 0.000 1.011 4 M CB 0.914 33.509 32.600 -0.008 0.000 1.328 4 M HN 0.523 nan 8.290 nan 0.000 0.396 5 T N 2.058 116.654 114.554 0.071 0.000 2.943 5 T HA 0.541 4.908 4.350 0.028 0.000 0.284 5 T C -0.018 174.737 174.700 0.092 0.000 1.015 5 T CA -0.509 61.639 62.100 0.080 0.000 1.042 5 T CB 1.957 70.871 68.868 0.076 0.000 1.055 5 T HN 0.486 nan 8.240 nan 0.000 0.500 6 Q N 0.966 120.827 119.800 0.101 0.000 2.375 6 Q HA 0.597 4.954 4.340 0.028 0.000 0.271 6 Q C -0.757 175.308 176.000 0.109 0.000 1.074 6 Q CA -0.893 54.986 55.803 0.127 0.000 0.808 6 Q CB 2.258 31.083 28.738 0.145 0.000 1.327 6 Q HN 0.767 nan 8.270 nan 0.000 0.441 7 T N -0.546 114.079 114.554 0.119 0.000 2.879 7 T HA 0.633 4.999 4.350 0.028 0.000 0.290 7 T C -2.744 172.005 174.700 0.081 0.000 0.993 7 T CA -1.985 60.167 62.100 0.087 0.000 0.975 7 T CB 1.857 70.768 68.868 0.072 0.000 0.981 7 T HN 0.259 nan 8.240 nan 0.000 0.439 8 P HA 0.358 nan 4.420 nan 0.000 0.297 8 P C 1.180 178.514 177.300 0.056 0.000 1.307 8 P CA -0.961 62.171 63.100 0.053 0.000 0.773 8 P CB 0.999 32.725 31.700 0.043 0.000 1.265 9 L N -2.397 118.850 121.223 0.041 0.000 2.307 9 L HA 0.214 4.571 4.340 0.028 0.000 0.211 9 L C 1.150 178.037 176.870 0.028 0.000 1.099 9 L CA 0.908 55.766 54.840 0.030 0.000 0.816 9 L CB -1.089 40.978 42.059 0.013 0.000 0.952 9 L HN 0.346 nan 8.230 nan 0.000 0.455 10 S N 0.005 115.727 115.700 0.037 0.000 2.634 10 S HA 0.709 5.195 4.470 0.028 0.000 0.296 10 S C -1.193 173.451 174.600 0.073 0.000 1.104 10 S CA -0.596 57.638 58.200 0.056 0.000 0.920 10 S CB 2.641 65.872 63.200 0.052 0.000 1.111 10 S HN 0.166 nan 8.310 nan 0.000 0.493 11 L N 2.714 123.994 121.223 0.095 0.000 2.541 11 L HA 0.627 4.984 4.340 0.028 0.000 0.266 11 L C -2.885 174.052 176.870 0.111 0.000 0.966 11 L CA -1.231 53.660 54.840 0.084 0.000 0.871 11 L CB 2.532 44.623 42.059 0.053 0.000 1.232 11 L HN 0.508 nan 8.230 nan 0.000 0.408 12 P HA 0.529 nan 4.420 nan 0.000 0.301 12 P C -1.053 176.291 177.300 0.075 0.000 1.348 12 P CA -0.359 62.826 63.100 0.142 0.000 0.826 12 P CB 1.740 33.580 31.700 0.233 0.000 0.945 13 V N 0.816 120.758 119.914 0.048 0.000 3.109 13 V HA 0.888 5.025 4.120 0.028 0.000 0.311 13 V C -0.927 175.165 176.094 -0.003 0.000 1.389 13 V CA -0.999 61.308 62.300 0.012 0.000 1.034 13 V CB 1.625 33.446 31.823 -0.003 0.000 1.105 13 V HN 0.437 nan 8.190 nan 0.000 0.477 14 S N 0.764 116.454 115.700 -0.017 0.000 2.564 14 S HA 0.678 5.165 4.470 0.028 0.000 0.274 14 S C -1.107 173.478 174.600 -0.026 0.000 1.124 14 S CA -0.671 57.514 58.200 -0.025 0.000 0.869 14 S CB 1.463 64.645 63.200 -0.031 0.000 1.105 14 S HN 0.824 nan 8.310 nan 0.000 0.472 15 L N 2.775 123.983 121.223 -0.024 0.000 2.737 15 L HA 0.350 4.707 4.340 0.028 0.000 0.288 15 L C 1.391 178.242 176.870 -0.031 0.000 1.185 15 L CA 1.031 55.856 54.840 -0.024 0.000 1.127 15 L CB -1.753 40.296 42.059 -0.016 0.000 1.432 15 L HN 1.237 nan 8.230 nan 0.000 0.449 16 G N 0.637 109.413 108.800 -0.040 0.000 3.655 16 G HA2 -0.104 3.873 3.960 0.028 0.000 0.219 16 G HA3 -0.104 3.873 3.960 0.028 0.000 0.219 16 G C 0.230 175.098 174.900 -0.053 0.000 0.933 16 G CA -0.482 44.592 45.100 -0.043 0.000 0.856 16 G HN 0.435 nan 8.290 nan 0.000 0.523 17 D N 0.406 120.775 120.400 -0.052 0.000 2.414 17 D HA 0.530 5.187 4.640 0.028 0.000 0.259 17 D C 0.440 176.691 176.300 -0.082 0.000 1.269 17 D CA 0.281 54.248 54.000 -0.056 0.000 1.028 17 D CB 0.669 41.443 40.800 -0.044 0.000 1.093 17 D HN 0.463 nan 8.370 nan 0.000 0.545 18 Q N -0.964 118.785 119.800 -0.086 0.000 2.416 18 Q HA 0.634 4.991 4.340 0.028 0.000 0.281 18 Q C -2.153 173.776 176.000 -0.117 0.000 1.067 18 Q CA -0.901 54.831 55.803 -0.118 0.000 0.809 18 Q CB 2.114 30.787 28.738 -0.108 0.000 1.418 18 Q HN 0.471 nan 8.270 nan 0.000 0.411 19 A N 1.424 124.147 122.820 -0.162 0.000 2.475 19 A HA 0.735 5.072 4.320 0.028 0.000 0.301 19 A C -1.335 176.133 177.584 -0.193 0.000 1.059 19 A CA -0.359 51.580 52.037 -0.163 0.000 0.710 19 A CB 2.156 21.042 19.000 -0.189 0.000 1.288 19 A HN 0.632 nan 8.150 nan 0.000 0.408 20 S N 2.302 117.914 115.700 -0.147 0.000 2.552 20 S HA 0.605 5.092 4.470 0.028 0.000 0.314 20 S C -0.649 173.881 174.600 -0.117 0.000 1.099 20 S CA -0.518 57.602 58.200 -0.134 0.000 1.070 20 S CB 0.742 63.896 63.200 -0.077 0.000 0.998 20 S HN 1.270 nan 8.310 nan 0.000 0.474 21 I N 3.838 124.308 120.570 -0.166 0.000 2.404 21 I HA 0.535 4.722 4.170 0.028 0.000 0.293 21 I C -0.532 175.648 176.117 0.105 0.000 0.992 21 I CA -0.401 60.869 61.300 -0.050 0.000 1.149 21 I CB 1.640 39.587 38.000 -0.089 0.000 1.315 21 I HN 0.684 nan 8.210 nan 0.000 0.446 22 S N 7.099 122.915 115.700 0.194 0.000 2.439 22 S HA 0.343 4.830 4.470 0.028 0.000 0.282 22 S C -0.461 174.351 174.600 0.353 0.000 1.170 22 S CA -0.362 57.988 58.200 0.251 0.000 1.054 22 S CB -0.047 63.245 63.200 0.153 0.000 0.956 22 S HN 0.710 nan 8.310 nan 0.000 0.490 23 c N 6.333 125.198 118.600 0.441 0.000 2.408 23 c HA 0.930 5.517 4.570 0.028 0.000 0.321 23 c C -0.658 173.628 174.090 0.328 0.000 1.245 23 c CA -0.721 55.756 56.329 0.247 0.000 1.523 23 c CB 0.370 42.833 42.510 -0.078 0.000 2.178 23 c HN 1.047 nan 8.230 nan 0.000 0.488 24 R N 3.631 124.270 120.500 0.232 0.000 2.774 24 R HA 0.879 5.236 4.340 0.028 0.000 0.272 24 R C -0.583 175.833 176.300 0.194 0.000 1.000 24 R CA -0.155 56.101 56.100 0.259 0.000 0.906 24 R CB 0.994 31.383 30.300 0.147 0.000 1.227 24 R HN 0.768 nan 8.270 nan 0.000 0.468 25 S N -0.137 115.695 115.700 0.221 0.000 2.788 25 S HA 0.435 4.922 4.470 0.028 0.000 0.291 25 S C 0.403 175.076 174.600 0.122 0.000 1.061 25 S CA -0.277 58.026 58.200 0.171 0.000 0.923 25 S CB 1.014 64.369 63.200 0.258 0.000 1.339 25 S HN 0.586 nan 8.310 nan 0.000 0.591 26 S N -0.030 115.742 115.700 0.119 0.000 2.441 26 S HA 0.209 4.696 4.470 0.028 0.000 0.224 26 S C 0.165 174.809 174.600 0.073 0.000 1.043 26 S CA 0.391 58.642 58.200 0.084 0.000 0.948 26 S CB -0.427 62.817 63.200 0.073 0.000 0.810 26 S HN 0.724 nan 8.310 nan 0.000 0.504 27 Q N -0.328 119.538 119.800 0.110 0.000 2.804 27 Q HA 0.398 4.755 4.340 0.028 0.000 0.302 27 Q C -1.389 174.724 176.000 0.188 0.000 0.885 27 Q CA -1.012 54.849 55.803 0.097 0.000 0.759 27 Q CB 0.846 29.595 28.738 0.018 0.000 1.465 27 Q HN 0.153 nan 8.270 nan 0.000 0.432 28 S N 0.575 116.379 115.700 0.173 0.000 2.455 28 S HA 0.261 4.747 4.470 0.028 0.000 0.278 28 S C 0.777 175.557 174.600 0.299 0.000 1.216 28 S CA -0.679 57.635 58.200 0.190 0.000 1.055 28 S CB 0.031 63.288 63.200 0.095 0.000 0.939 28 S HN 0.586 nan 8.310 nan 0.000 0.494 29 L N 2.577 123.983 121.223 0.304 0.000 2.834 29 L HA 0.013 4.370 4.340 0.028 0.000 0.252 29 L C 0.169 177.083 176.870 0.072 0.000 1.152 29 L CA -0.057 54.842 54.840 0.099 0.000 0.898 29 L CB -0.686 41.377 42.059 0.008 0.000 1.078 29 L HN 0.566 nan 8.230 nan 0.000 0.439 30 V N 0.883 120.891 119.914 0.156 0.000 2.359 30 V HA -0.054 4.083 4.120 0.028 0.000 0.248 30 V C 0.997 177.185 176.094 0.157 0.000 1.091 30 V CA -0.032 62.336 62.300 0.114 0.000 1.103 30 V CB -0.621 31.250 31.823 0.079 0.000 1.176 30 V HN 0.307 nan 8.190 nan 0.000 0.488 31 H N 3.019 122.136 119.070 0.078 0.000 2.703 31 H HA 0.080 4.653 4.556 0.029 0.000 0.377 31 H C 1.261 176.653 175.328 0.107 0.000 1.392 31 H CA 0.522 56.669 56.048 0.166 0.000 1.458 31 H CB 1.139 31.148 29.762 0.412 0.000 1.529 31 H HN 0.599 nan 8.280 nan 0.000 0.619 32 S N 0.410 115.770 115.700 -0.567 0.000 2.380 32 S HA -0.154 4.333 4.470 0.028 0.000 0.213 32 S C 0.228 174.767 174.600 -0.101 0.000 1.037 32 S CA 1.142 59.163 58.200 -0.299 0.000 1.034 32 S CB -0.175 62.828 63.200 -0.330 0.000 1.022 32 S HN 0.668 nan 8.310 nan 0.000 0.418 33 Q N -0.256 119.535 119.800 -0.014 0.000 2.282 33 Q HA 0.616 4.973 4.340 0.028 0.000 0.260 33 Q C 0.510 176.632 176.000 0.203 0.000 0.964 33 Q CA -0.288 55.573 55.803 0.096 0.000 0.880 33 Q CB 1.645 30.443 28.738 0.100 0.000 1.286 33 Q HN 0.460 nan 8.270 nan 0.000 0.445 34 G N 2.831 111.653 108.800 0.038 0.000 2.358 34 G HA2 -0.413 3.564 3.960 0.028 0.000 0.224 34 G HA3 -0.413 3.564 3.960 0.028 0.000 0.224 34 G C 0.388 175.064 174.900 -0.373 0.000 1.073 34 G CA 0.224 45.268 45.100 -0.092 0.000 0.635 34 G HN 0.938 nan 8.290 nan 0.000 0.509 35 N N -1.185 117.359 118.700 -0.260 0.000 1.854 35 N HA -0.224 4.533 4.740 0.028 0.000 0.172 35 N C 0.174 175.467 175.510 -0.361 0.000 0.700 35 N CA 1.687 54.620 53.050 -0.194 0.000 1.268 35 N CB -1.573 36.846 38.487 -0.114 0.000 1.408 35 N HN 0.700 nan 8.380 nan 0.000 0.428 36 T N 0.663 115.057 114.554 -0.266 0.000 2.784 36 T HA 0.218 4.585 4.350 0.028 0.000 0.291 36 T C -0.863 173.676 174.700 -0.269 0.000 0.942 36 T CA 0.483 62.499 62.100 -0.139 0.000 1.161 36 T CB -0.336 68.536 68.868 0.006 0.000 0.885 36 T HN 0.223 nan 8.240 nan 0.000 0.534 37 Y N 4.070 124.268 120.300 -0.170 0.000 2.593 37 Y HA 0.560 5.126 4.550 0.028 0.000 0.331 37 Y C -0.142 175.504 175.900 -0.424 0.000 0.986 37 Y CA -1.376 56.537 58.100 -0.311 0.000 1.262 37 Y CB 0.814 39.037 38.460 -0.394 0.000 1.098 37 Y HN 0.409 nan 8.280 nan 0.000 0.506 38 L N 3.813 124.858 121.223 -0.296 0.000 2.614 38 L HA 0.573 4.930 4.340 0.028 0.000 0.264 38 L C -1.552 175.047 176.870 -0.450 0.000 0.940 38 L CA -1.168 53.362 54.840 -0.516 0.000 0.903 38 L CB 1.707 43.266 42.059 -0.833 0.000 1.306 38 L HN 0.545 nan 8.230 nan 0.000 0.410 39 R N 3.017 123.184 120.500 -0.555 0.000 2.787 39 R HA 0.720 5.077 4.340 0.028 0.000 0.271 39 R C -1.764 174.135 176.300 -0.669 0.000 0.993 39 R CA -0.499 55.291 56.100 -0.516 0.000 0.993 39 R CB 1.525 31.460 30.300 -0.608 0.000 1.155 39 R HN 0.739 nan 8.270 nan 0.000 0.486 40 W N 2.240 123.316 121.300 -0.374 0.000 2.554 40 W HA 0.365 5.040 4.660 0.025 0.000 0.324 40 W C -1.166 175.237 176.519 -0.194 0.000 1.018 40 W CA -0.317 56.917 57.345 -0.185 0.000 1.243 40 W CB 1.162 30.622 29.460 0.000 0.000 1.345 40 W HN 0.441 nan 8.180 nan 0.000 0.441 41 Y N 3.795 124.338 120.300 0.405 0.000 2.360 41 Y HA 0.538 5.107 4.550 0.031 0.000 0.337 41 Y C -0.000 176.123 175.900 0.372 0.000 1.039 41 Y CA -1.353 56.948 58.100 0.335 0.000 1.109 41 Y CB 1.444 40.068 38.460 0.273 0.000 1.201 41 Y HN 0.174 nan 8.280 nan 0.000 0.458 42 L N 4.099 125.530 121.223 0.348 0.000 2.325 42 L HA 0.503 4.860 4.340 0.028 0.000 0.278 42 L C -0.871 176.085 176.870 0.143 0.000 1.023 42 L CA -0.523 54.335 54.840 0.030 0.000 0.811 42 L CB 1.691 43.693 42.059 -0.095 0.000 1.249 42 L HN 0.753 nan 8.230 nan 0.000 0.431 43 Q N 4.118 123.971 119.800 0.088 0.000 2.274 43 Q HA 0.491 4.848 4.340 0.028 0.000 0.268 43 Q C -1.635 174.396 176.000 0.051 0.000 1.015 43 Q CA -0.714 55.176 55.803 0.144 0.000 0.775 43 Q CB 1.583 30.510 28.738 0.315 0.000 1.256 43 Q HN 0.716 nan 8.270 nan 0.000 0.442 44 K N 3.491 123.918 120.400 0.045 0.000 2.185 44 K HA 0.566 4.902 4.320 0.028 0.000 0.240 44 K C -2.594 174.032 176.600 0.044 0.000 0.983 44 K CA -2.249 54.058 56.287 0.034 0.000 0.873 44 K CB 1.407 33.926 32.500 0.032 0.000 1.118 44 K HN 0.444 nan 8.250 nan 0.000 0.441 45 P HA -0.020 nan 4.420 nan 0.000 0.267 45 P C 0.206 177.527 177.300 0.034 0.000 1.209 45 P CA 0.883 64.008 63.100 0.042 0.000 0.763 45 P CB 0.386 32.111 31.700 0.041 0.000 0.816 46 G N 1.935 110.755 108.800 0.033 0.000 2.233 46 G HA2 -0.285 3.692 3.960 0.028 0.000 0.270 46 G HA3 -0.285 3.692 3.960 0.028 0.000 0.270 46 G C 0.059 174.970 174.900 0.017 0.000 1.011 46 G CA 0.040 45.153 45.100 0.023 0.000 0.762 46 G HN 0.567 nan 8.290 nan 0.000 0.511 47 Q N -0.531 119.283 119.800 0.023 0.000 2.378 47 Q HA 0.648 5.005 4.340 0.028 0.000 0.276 47 Q C 0.351 176.355 176.000 0.007 0.000 1.083 47 Q CA -0.297 55.517 55.803 0.018 0.000 0.856 47 Q CB 1.575 30.330 28.738 0.028 0.000 1.383 47 Q HN 0.434 nan 8.270 nan 0.000 0.458 48 S N 0.429 116.128 115.700 -0.001 0.000 2.601 48 S HA 0.399 4.886 4.470 0.028 0.000 0.271 48 S C -2.467 172.126 174.600 -0.011 0.000 1.305 48 S CA -1.306 56.876 58.200 -0.029 0.000 1.022 48 S CB 0.638 63.817 63.200 -0.034 0.000 0.940 48 S HN 0.317 nan 8.310 nan 0.000 0.525 49 P HA 0.306 nan 4.420 nan 0.000 0.262 49 P C -0.509 176.829 177.300 0.062 0.000 1.620 49 P CA -0.412 62.675 63.100 -0.022 0.000 1.089 49 P CB 0.139 31.698 31.700 -0.236 0.000 1.601 50 K N 1.072 121.561 120.400 0.148 0.000 2.230 50 K HA 0.343 4.680 4.320 0.028 0.000 0.253 50 K C 0.357 177.206 176.600 0.414 0.000 1.008 50 K CA -0.636 55.785 56.287 0.225 0.000 0.910 50 K CB 0.577 33.174 32.500 0.161 0.000 0.994 50 K HN 0.155 nan 8.250 nan 0.000 0.495 51 V N 1.434 121.573 119.914 0.374 0.000 2.630 51 V HA 0.265 4.402 4.120 0.028 0.000 0.305 51 V C 0.241 176.465 176.094 0.218 0.000 1.046 51 V CA -0.444 61.989 62.300 0.221 0.000 0.934 51 V CB 1.055 32.853 31.823 -0.042 0.000 1.003 51 V HN 0.743 nan 8.190 nan 0.000 0.451 52 L N 4.215 125.529 121.223 0.152 0.000 2.537 52 L HA 0.536 4.893 4.340 0.028 0.000 0.224 52 L C -0.095 176.861 176.870 0.143 0.000 1.065 52 L CA 0.458 55.342 54.840 0.073 0.000 0.860 52 L CB 0.281 42.266 42.059 -0.123 0.000 1.086 52 L HN 0.515 nan 8.230 nan 0.000 0.482 53 I N -0.936 119.745 120.570 0.186 0.000 2.775 53 I HA 0.285 4.472 4.170 0.028 0.000 0.295 53 I C -1.288 174.917 176.117 0.147 0.000 1.287 53 I CA -0.573 60.818 61.300 0.153 0.000 1.029 53 I CB 2.336 40.455 38.000 0.199 0.000 1.282 53 I HN -0.035 nan 8.210 nan 0.000 0.426 54 Y N 2.005 122.326 120.300 0.036 0.000 2.492 54 Y HA 0.680 5.246 4.550 0.027 0.000 0.346 54 Y C 0.001 175.878 175.900 -0.038 0.000 0.997 54 Y CA -1.855 56.218 58.100 -0.045 0.000 1.025 54 Y CB 1.544 39.977 38.460 -0.046 0.000 1.263 54 Y HN 0.534 nan 8.280 nan 0.000 0.454 55 K N 3.207 123.635 120.400 0.046 0.000 3.148 55 K HA -0.242 4.095 4.320 0.028 0.000 0.267 55 K C 0.631 177.201 176.600 -0.051 0.000 0.996 55 K CA 1.120 57.379 56.287 -0.047 0.000 0.737 55 K CB -1.206 31.293 32.500 -0.001 0.000 1.308 55 K HN 1.612 nan 8.250 nan 0.000 0.470 56 V N -3.498 116.407 119.914 -0.015 0.000 0.657 56 V HA -0.504 3.633 4.120 0.028 0.000 0.092 56 V C 1.387 177.506 176.094 0.042 0.000 1.242 56 V CA 2.730 65.084 62.300 0.089 0.000 3.205 56 V CB -1.542 30.388 31.823 0.178 0.000 0.430 56 V HN 0.449 nan 8.190 nan 0.000 0.421 57 S N 1.736 117.424 115.700 -0.019 0.000 2.423 57 S HA 0.069 4.556 4.470 0.028 0.000 0.231 57 S C 0.805 175.317 174.600 -0.146 0.000 1.014 57 S CA 0.994 59.163 58.200 -0.053 0.000 0.965 57 S CB -0.670 62.500 63.200 -0.050 0.000 0.785 57 S HN 0.862 nan 8.310 nan 0.000 0.495 58 N N 2.592 121.103 118.700 -0.315 0.000 2.442 58 N HA 0.178 4.935 4.740 0.028 0.000 0.265 58 N C -0.119 175.059 175.510 -0.553 0.000 1.138 58 N CA 0.011 52.706 53.050 -0.593 0.000 0.956 58 N CB 0.877 38.652 38.487 -1.187 0.000 1.067 58 N HN 0.231 nan 8.380 nan 0.000 0.474 59 R N 2.219 122.557 120.500 -0.269 0.000 2.349 59 R HA 0.287 4.644 4.340 0.028 0.000 0.299 59 R C -1.105 175.210 176.300 0.026 0.000 1.027 59 R CA -0.401 55.650 56.100 -0.082 0.000 0.958 59 R CB 0.383 30.654 30.300 -0.048 0.000 1.047 59 R HN 0.410 nan 8.270 nan 0.000 0.468 60 F N 3.708 123.699 119.950 0.067 0.000 2.443 60 F HA 0.377 4.919 4.527 0.026 0.000 0.335 60 F C -0.041 175.820 175.800 0.100 0.000 1.104 60 F CA -0.667 57.456 58.000 0.205 0.000 1.013 60 F CB 1.635 40.827 39.000 0.319 0.000 1.136 60 F HN 0.731 nan 8.300 nan 0.000 0.470 61 S N 4.544 119.373 115.700 -1.452 0.000 3.805 61 S HA 0.198 4.685 4.470 0.028 0.000 0.456 61 S C 1.229 175.252 174.600 -0.962 0.000 1.125 61 S CA 1.651 59.191 58.200 -1.100 0.000 0.905 61 S CB -0.920 61.811 63.200 -0.782 0.000 0.653 61 S HN 2.097 nan 8.310 nan 0.000 0.483 62 G N 3.242 111.788 108.800 -0.423 0.000 2.417 62 G HA2 -0.288 3.689 3.960 0.028 0.000 0.233 62 G HA3 -0.288 3.689 3.960 0.028 0.000 0.233 62 G C 0.355 175.152 174.900 -0.172 0.000 1.103 62 G CA -0.099 44.861 45.100 -0.234 0.000 0.647 62 G HN 1.409 nan 8.290 nan 0.000 0.512 63 V N 4.226 123.992 119.914 -0.247 0.000 2.717 63 V HA 0.180 4.317 4.120 0.028 0.000 0.302 63 V C -1.065 175.005 176.094 -0.040 0.000 1.097 63 V CA 0.530 62.724 62.300 -0.177 0.000 1.262 63 V CB 0.535 32.249 31.823 -0.181 0.000 0.846 63 V HN 0.367 nan 8.190 nan 0.000 0.485 64 P HA 0.087 nan 4.420 nan 0.000 0.271 64 P C 0.669 178.155 177.300 0.310 0.000 1.218 64 P CA -0.228 63.012 63.100 0.233 0.000 0.780 64 P CB 0.555 32.458 31.700 0.338 0.000 0.901 65 D N 2.457 122.946 120.400 0.148 0.000 2.158 65 D HA -0.207 4.449 4.640 0.028 0.000 0.197 65 D C 1.642 177.975 176.300 0.055 0.000 0.995 65 D CA 1.269 55.320 54.000 0.084 0.000 0.846 65 D CB -0.147 40.669 40.800 0.026 0.000 0.941 65 D HN 0.403 nan 8.370 nan 0.000 0.456 66 R N -0.782 119.713 120.500 -0.009 0.000 2.417 66 R HA -0.095 4.262 4.340 0.028 0.000 0.220 66 R C -0.108 175.991 176.300 -0.334 0.000 1.128 66 R CA 0.379 56.358 56.100 -0.201 0.000 1.048 66 R CB -0.722 29.383 30.300 -0.324 0.000 0.835 66 R HN 0.095 nan 8.270 nan 0.000 0.483 67 F N 1.021 120.937 119.950 -0.057 0.000 2.421 67 F HA 0.379 4.922 4.527 0.026 0.000 0.337 67 F C 0.187 175.929 175.800 -0.097 0.000 1.105 67 F CA -0.514 57.437 58.000 -0.083 0.000 1.049 67 F CB 1.962 40.936 39.000 -0.043 0.000 1.139 67 F HN 0.046 nan 8.300 nan 0.000 0.479 68 S N 0.627 116.342 115.700 0.026 0.000 2.556 68 S HA 0.840 5.327 4.470 0.028 0.000 0.271 68 S C -0.721 173.824 174.600 -0.091 0.000 1.135 68 S CA -1.067 57.115 58.200 -0.029 0.000 0.858 68 S CB 1.690 64.862 63.200 -0.046 0.000 1.114 68 S HN 0.920 nan 8.310 nan 0.000 0.468 69 G N 0.874 109.651 108.800 -0.037 0.000 2.605 69 G HA2 0.576 4.553 3.960 0.028 0.000 0.304 69 G HA3 0.576 4.553 3.960 0.028 0.000 0.304 69 G C -0.644 174.294 174.900 0.064 0.000 1.333 69 G CA -0.545 44.568 45.100 0.022 0.000 0.973 69 G HN 0.685 nan 8.290 nan 0.000 0.507 70 S N -0.107 115.645 115.700 0.086 0.000 2.718 70 S HA 0.981 5.468 4.470 0.028 0.000 0.300 70 S C 0.394 175.103 174.600 0.182 0.000 1.117 70 S CA -0.049 58.202 58.200 0.085 0.000 1.002 70 S CB 1.974 65.198 63.200 0.040 0.000 1.092 70 S HN 1.691 nan 8.310 nan 0.000 0.542 71 G N -0.273 108.587 108.800 0.100 0.000 2.352 71 G HA2 0.441 4.418 3.960 0.028 0.000 0.302 71 G HA3 0.441 4.418 3.960 0.028 0.000 0.302 71 G C -1.499 173.349 174.900 -0.086 0.000 1.370 71 G CA -0.618 44.497 45.100 0.026 0.000 0.918 71 G HN 0.808 nan 8.290 nan 0.000 0.610 72 S N -1.023 114.499 115.700 -0.297 0.000 2.596 72 S HA 0.595 5.082 4.470 0.028 0.000 0.305 72 S C 1.005 175.360 174.600 -0.408 0.000 1.086 72 S CA 0.961 59.022 58.200 -0.232 0.000 0.909 72 S CB 0.875 64.003 63.200 -0.119 0.000 1.106 72 S HN 2.764 nan 8.310 nan 0.000 0.450 73 G N 3.246 111.890 108.800 -0.260 0.000 4.674 73 G HA2 -0.404 3.573 3.960 0.028 0.000 0.322 73 G HA3 -0.404 3.573 3.960 0.028 0.000 0.322 73 G C 0.771 175.546 174.900 -0.208 0.000 1.649 73 G CA 1.854 46.862 45.100 -0.154 0.000 1.604 73 G HN 1.255 nan 8.290 nan 0.000 0.855 74 T N -0.415 113.937 114.554 -0.337 0.000 3.091 74 T HA 0.432 4.799 4.350 0.028 0.000 0.277 74 T C -0.110 174.420 174.700 -0.283 0.000 0.996 74 T CA 0.524 62.550 62.100 -0.124 0.000 0.897 74 T CB 0.911 69.764 68.868 -0.025 0.000 1.109 74 T HN 0.552 nan 8.240 nan 0.000 0.534 75 D N 0.620 120.495 120.400 -0.875 0.000 2.863 75 D HA 0.526 5.183 4.640 0.028 0.000 0.245 75 D C -1.608 174.162 176.300 -0.883 0.000 1.211 75 D CA -0.313 53.312 54.000 -0.625 0.000 0.888 75 D CB 1.718 42.330 40.800 -0.314 0.000 1.483 75 D HN 0.034 nan 8.370 nan 0.000 0.533 76 F N 0.192 120.199 119.950 0.095 0.000 2.626 76 F HA 0.513 5.057 4.527 0.029 0.000 0.311 76 F C 0.008 175.962 175.800 0.256 0.000 1.088 76 F CA -0.719 57.384 58.000 0.171 0.000 0.949 76 F CB 2.273 41.378 39.000 0.175 0.000 1.322 76 F HN -0.076 nan 8.300 nan 0.000 0.461 77 T N 3.818 118.654 114.554 0.469 0.000 3.071 77 T HA 0.560 4.927 4.350 0.028 0.000 0.311 77 T C -1.625 173.077 174.700 0.003 0.000 1.042 77 T CA -0.591 61.658 62.100 0.248 0.000 1.028 77 T CB 1.664 70.588 68.868 0.093 0.000 1.068 77 T HN 0.668 nan 8.240 nan 0.000 0.451 78 L N 1.977 122.915 121.223 -0.475 0.000 2.322 78 L HA 0.984 5.341 4.340 0.028 0.000 0.269 78 L C -1.043 175.533 176.870 -0.490 0.000 1.012 78 L CA -0.955 53.407 54.840 -0.796 0.000 0.815 78 L CB 1.582 42.663 42.059 -1.630 0.000 1.295 78 L HN 0.679 nan 8.230 nan 0.000 0.438 79 K N 3.260 123.440 120.400 -0.368 0.000 2.565 79 K HA 0.596 4.933 4.320 0.028 0.000 0.249 79 K C -1.285 175.125 176.600 -0.317 0.000 0.958 79 K CA -0.500 55.614 56.287 -0.287 0.000 0.806 79 K CB 1.195 33.579 32.500 -0.193 0.000 1.194 79 K HN 0.651 nan 8.250 nan 0.000 0.434 80 I N 3.917 124.257 120.570 -0.382 0.000 2.342 80 I HA 0.161 4.348 4.170 0.028 0.000 0.291 80 I C 0.531 176.463 176.117 -0.309 0.000 1.010 80 I CA -0.403 60.604 61.300 -0.488 0.000 1.308 80 I CB 1.353 39.057 38.000 -0.493 0.000 1.400 80 I HN 0.819 nan 8.210 nan 0.000 0.488 81 S N 5.826 121.356 115.700 -0.284 0.000 2.573 81 S HA 0.387 4.874 4.470 0.028 0.000 0.244 81 S C 0.238 174.743 174.600 -0.158 0.000 0.984 81 S CA -0.702 57.389 58.200 -0.181 0.000 1.001 81 S CB -0.230 62.885 63.200 -0.142 0.000 0.788 81 S HN 0.866 nan 8.310 nan 0.000 0.456 82 R N -1.732 118.655 120.500 -0.189 0.000 4.599 82 R HA 0.035 4.392 4.340 0.028 0.000 0.299 82 R C -2.094 174.113 176.300 -0.156 0.000 0.769 82 R CA -0.474 55.540 56.100 -0.143 0.000 1.232 82 R CB -1.195 29.038 30.300 -0.110 0.000 1.420 82 R HN 0.014 nan 8.270 nan 0.000 0.555 83 V N 3.236 123.075 119.914 -0.126 0.000 2.381 83 V HA 0.137 4.274 4.120 0.028 0.000 0.257 83 V C 0.404 176.471 176.094 -0.045 0.000 1.057 83 V CA 0.177 62.420 62.300 -0.094 0.000 1.013 83 V CB 0.519 32.303 31.823 -0.065 0.000 1.069 83 V HN 0.580 nan 8.190 nan 0.000 0.484 84 E N 3.213 123.394 120.200 -0.031 0.000 2.366 84 E HA 0.418 4.785 4.350 0.028 0.000 0.266 84 E C 1.269 177.892 176.600 0.037 0.000 1.051 84 E CA 0.365 56.768 56.400 0.005 0.000 0.884 84 E CB 1.159 30.873 29.700 0.023 0.000 1.006 84 E HN 0.617 nan 8.360 nan 0.000 0.417 85 A N 3.425 126.266 122.820 0.035 0.000 2.093 85 A HA -0.300 4.037 4.320 0.028 0.000 0.222 85 A C 1.489 179.118 177.584 0.075 0.000 1.162 85 A CA 1.960 54.026 52.037 0.049 0.000 0.655 85 A CB -0.588 18.430 19.000 0.031 0.000 0.805 85 A HN 0.726 nan 8.150 nan 0.000 0.461 86 E N -0.334 119.917 120.200 0.084 0.000 2.204 86 E HA -0.182 4.185 4.350 0.028 0.000 0.195 86 E C 0.910 177.600 176.600 0.150 0.000 0.990 86 E CA 1.106 57.567 56.400 0.102 0.000 0.821 86 E CB -0.268 29.498 29.700 0.111 0.000 0.750 86 E HN 0.581 nan 8.360 nan 0.000 0.477 87 D N 0.362 120.877 120.400 0.191 0.000 2.378 87 D HA 0.005 4.662 4.640 0.028 0.000 0.227 87 D C 0.040 176.506 176.300 0.277 0.000 1.012 87 D CA 0.327 54.518 54.000 0.318 0.000 0.905 87 D CB 0.097 41.065 40.800 0.279 0.000 0.895 87 D HN 0.058 nan 8.370 nan 0.000 0.532 88 L N 0.523 121.843 121.223 0.163 0.000 2.455 88 L HA 0.379 4.736 4.340 0.028 0.000 0.272 88 L C 1.119 178.034 176.870 0.075 0.000 1.174 88 L CA 0.326 55.245 54.840 0.132 0.000 0.869 88 L CB 0.393 42.507 42.059 0.091 0.000 1.130 88 L HN 0.159 nan 8.230 nan 0.000 0.474 89 G N 2.624 111.460 108.800 0.059 0.000 2.343 89 G HA2 0.185 4.161 3.960 0.028 0.000 0.289 89 G HA3 0.185 4.161 3.960 0.028 0.000 0.289 89 G C -1.787 173.054 174.900 -0.097 0.000 1.295 89 G CA -0.777 44.289 45.100 -0.057 0.000 0.869 89 G HN 0.290 nan 8.290 nan 0.000 0.522 90 V N 0.529 120.346 119.914 -0.162 0.000 2.481 90 V HA 0.598 4.735 4.120 0.028 0.000 0.286 90 V C -0.871 175.029 176.094 -0.324 0.000 1.042 90 V CA -0.327 61.843 62.300 -0.217 0.000 0.928 90 V CB 1.003 32.662 31.823 -0.274 0.000 0.986 90 V HN 0.554 nan 8.190 nan 0.000 0.462 91 Y N 4.695 124.950 120.300 -0.074 0.000 2.335 91 Y HA 0.682 5.253 4.550 0.035 0.000 0.338 91 Y C -0.317 175.654 175.900 0.119 0.000 0.977 91 Y CA -0.554 57.637 58.100 0.152 0.000 1.114 91 Y CB 1.423 40.027 38.460 0.240 0.000 1.182 91 Y HN 0.501 nan 8.280 nan 0.000 0.463 92 F N 1.618 121.858 119.950 0.484 0.000 2.579 92 F HA 0.688 5.226 4.527 0.020 0.000 0.324 92 F C -0.305 175.563 175.800 0.113 0.000 1.058 92 F CA -1.740 56.451 58.000 0.319 0.000 0.944 92 F CB 1.298 40.500 39.000 0.336 0.000 1.245 92 F HN 0.475 nan 8.300 nan 0.000 0.477 93 c N -0.026 118.539 118.600 -0.058 0.000 2.364 93 c HA 0.848 5.435 4.570 0.028 0.000 0.324 93 c C -0.242 173.554 174.090 -0.490 0.000 1.234 93 c CA -0.803 55.078 56.329 -0.748 0.000 1.417 93 c CB 0.269 42.062 42.510 -1.194 0.000 2.101 93 c HN 0.874 nan 8.230 nan 0.000 0.466 94 S N 2.245 117.567 115.700 -0.630 0.000 2.607 94 S HA 0.880 5.366 4.470 0.028 0.000 0.303 94 S C -0.981 173.236 174.600 -0.637 0.000 1.086 94 S CA -0.287 57.497 58.200 -0.694 0.000 0.995 94 S CB 1.657 64.285 63.200 -0.953 0.000 1.084 94 S HN 1.131 nan 8.310 nan 0.000 0.507 95 Q N 1.072 120.536 119.800 -0.559 0.000 2.323 95 Q HA 0.629 4.985 4.340 0.028 0.000 0.271 95 Q C -1.099 174.478 176.000 -0.706 0.000 1.048 95 Q CA -0.628 54.855 55.803 -0.534 0.000 0.792 95 Q CB 1.323 29.819 28.738 -0.404 0.000 1.280 95 Q HN 0.351 nan 8.270 nan 0.000 0.441 96 S N 1.484 116.662 115.700 -0.869 0.000 2.651 96 S HA 0.195 4.682 4.470 0.028 0.000 0.246 96 S C 0.195 174.102 174.600 -1.156 0.000 1.039 96 S CA -0.053 57.188 58.200 -1.599 0.000 1.013 96 S CB 0.323 62.622 63.200 -1.502 0.000 0.861 96 S HN 0.735 nan 8.310 nan 0.000 0.485 97 T N 0.655 114.778 114.554 -0.718 0.000 3.045 97 T HA 0.098 4.465 4.350 0.028 0.000 0.239 97 T C 0.062 174.498 174.700 -0.441 0.000 1.008 97 T CA 0.582 62.337 62.100 -0.575 0.000 1.143 97 T CB -0.033 68.451 68.868 -0.640 0.000 0.894 97 T HN 0.398 nan 8.240 nan 0.000 0.451 98 H N 1.684 120.700 119.070 -0.091 0.000 2.700 98 H HA 0.491 5.064 4.556 0.028 0.000 0.269 98 H C -0.243 175.168 175.328 0.138 0.000 1.222 98 H CA -1.133 54.936 56.048 0.035 0.000 1.254 98 H CB -0.176 29.615 29.762 0.049 0.000 1.413 98 H HN 0.005 nan 8.280 nan 0.000 0.507 99 V N 5.563 125.698 119.914 0.368 0.000 2.832 99 V HA -0.118 4.019 4.120 0.028 0.000 0.299 99 V C -0.851 175.394 176.094 0.251 0.000 1.201 99 V CA -0.192 62.339 62.300 0.385 0.000 1.325 99 V CB 0.871 32.819 31.823 0.208 0.000 0.871 99 V HN 0.677 nan 8.190 nan 0.000 0.509 100 P HA 0.018 nan 4.420 nan 0.000 0.253 100 P C -0.653 176.882 177.300 0.392 0.000 1.281 100 P CA -0.069 63.159 63.100 0.214 0.000 0.792 100 P CB -0.066 31.707 31.700 0.122 0.000 1.193 101 W N -1.772 119.548 121.300 0.032 0.000 3.078 101 W HA -0.136 4.540 4.660 0.026 0.000 0.460 101 W C -0.484 176.095 176.519 0.100 0.000 1.864 101 W CA 0.224 57.580 57.345 0.018 0.000 0.459 101 W CB -2.256 27.224 29.460 0.032 0.000 2.859 101 W HN -0.111 nan 8.180 nan 0.000 0.416 102 T N 3.000 117.645 114.554 0.153 0.000 2.923 102 T HA 0.743 5.110 4.350 0.028 0.000 0.311 102 T C -1.171 173.462 174.700 -0.113 0.000 1.183 102 T CA -0.898 61.312 62.100 0.184 0.000 1.020 102 T CB 1.571 70.496 68.868 0.095 0.000 1.165 102 T HN 0.096 nan 8.240 nan 0.000 0.482 103 F N 1.018 120.997 119.950 0.048 0.000 2.469 103 F HA 0.681 5.225 4.527 0.029 0.000 0.332 103 F C 0.961 176.834 175.800 0.122 0.000 1.103 103 F CA -0.895 57.152 58.000 0.077 0.000 0.979 103 F CB 1.500 40.502 39.000 0.002 0.000 1.137 103 F HN 0.720 nan 8.300 nan 0.000 0.463 104 G N 0.420 109.377 108.800 0.261 0.000 2.448 104 G HA2 0.412 4.389 3.960 0.028 0.000 0.285 104 G HA3 0.412 4.389 3.960 0.028 0.000 0.285 104 G C 1.034 176.126 174.900 0.321 0.000 1.176 104 G CA -0.296 44.933 45.100 0.216 0.000 0.852 104 G HN 0.965 nan 8.290 nan 0.000 0.530 105 G N -0.070 108.856 108.800 0.211 0.000 2.950 105 G HA2 0.232 4.209 3.960 0.028 0.000 0.225 105 G HA3 0.232 4.209 3.960 0.028 0.000 0.225 105 G C 1.249 176.196 174.900 0.079 0.000 1.069 105 G CA 1.367 46.563 45.100 0.161 0.000 0.716 105 G HN 2.232 nan 8.290 nan 0.000 0.644 106 G N -2.980 105.831 108.800 0.020 0.000 2.795 106 G HA2 0.210 4.187 3.960 0.028 0.000 0.664 106 G HA3 0.210 4.187 3.960 0.028 0.000 0.664 106 G C -0.459 174.382 174.900 -0.099 0.000 1.381 106 G CA -0.119 44.776 45.100 -0.341 0.000 0.853 106 G HN 0.978 nan 8.290 nan 0.000 0.545 107 T N 0.516 115.034 114.554 -0.060 0.000 3.170 107 T HA 0.474 4.841 4.350 0.028 0.000 0.315 107 T C -0.114 174.647 174.700 0.101 0.000 0.967 107 T CA -0.386 61.751 62.100 0.062 0.000 1.024 107 T CB 1.248 70.203 68.868 0.144 0.000 1.018 107 T HN 0.822 nan 8.240 nan 0.000 0.449 108 K N 4.887 125.329 120.400 0.070 0.000 2.262 108 K HA 0.404 4.741 4.320 0.028 0.000 0.282 108 K C -0.113 176.581 176.600 0.156 0.000 1.066 108 K CA -0.765 55.581 56.287 0.099 0.000 0.901 108 K CB 0.376 32.907 32.500 0.050 0.000 1.089 108 K HN 0.291 nan 8.250 nan 0.000 0.476 109 L N 4.415 125.775 121.223 0.227 0.000 2.410 109 L HA 0.181 4.538 4.340 0.028 0.000 0.273 109 L C -0.057 176.916 176.870 0.171 0.000 1.152 109 L CA 0.864 55.836 54.840 0.220 0.000 0.855 109 L CB 0.545 42.811 42.059 0.346 0.000 1.129 109 L HN 0.875 nan 8.230 nan 0.000 0.463 110 E N 3.963 124.254 120.200 0.152 0.000 2.331 110 E HA 0.425 4.792 4.350 0.028 0.000 0.275 110 E C -0.820 175.841 176.600 0.102 0.000 0.895 110 E CA -0.803 55.693 56.400 0.160 0.000 0.753 110 E CB 2.570 32.420 29.700 0.250 0.000 1.216 110 E HN 0.398 nan 8.360 nan 0.000 0.434 111 I N 2.101 122.703 120.570 0.053 0.000 2.588 111 I HA 0.055 4.242 4.170 0.028 0.000 0.283 111 I C 0.273 176.350 176.117 -0.067 0.000 1.119 111 I CA -0.197 61.090 61.300 -0.021 0.000 1.419 111 I CB 0.215 38.175 38.000 -0.066 0.000 1.394 111 I HN 0.254 nan 8.210 nan 0.000 0.562 112 K N 7.835 128.187 120.400 -0.079 0.000 2.264 112 K HA 0.407 4.744 4.320 0.028 0.000 0.277 112 K C -0.637 175.827 176.600 -0.227 0.000 1.067 112 K CA -0.283 55.938 56.287 -0.110 0.000 0.900 112 K CB 0.594 33.084 32.500 -0.017 0.000 1.124 112 K HN 0.484 nan 8.250 nan 0.000 0.469 113 R N 2.217 122.441 120.500 -0.461 0.000 3.121 113 R HA 0.632 4.989 4.340 0.028 0.000 0.242 113 R C -0.157 175.948 176.300 -0.325 0.000 1.402 113 R CA -0.468 55.406 56.100 -0.376 0.000 1.042 113 R CB 1.012 31.066 30.300 -0.409 0.000 1.410 113 R HN 0.604 nan 8.270 nan 0.000 0.494 114 A N 0.231 122.942 122.820 -0.182 0.000 2.759 114 A HA 0.192 4.529 4.320 0.028 0.000 0.214 114 A C -0.219 177.376 177.584 0.019 0.000 2.342 114 A CA 1.238 53.261 52.037 -0.024 0.000 1.364 114 A CB -0.428 18.570 19.000 -0.003 0.000 1.221 114 A HN 0.762 nan 8.150 nan 0.000 0.468 115 D N -1.772 118.641 120.400 0.021 0.000 2.463 115 D HA -0.050 4.607 4.640 0.028 0.000 0.165 115 D C 0.294 176.673 176.300 0.132 0.000 1.471 115 D CA 2.288 56.318 54.000 0.051 0.000 1.333 115 D CB -1.619 39.182 40.800 0.002 0.000 1.227 115 D HN 1.810 nan 8.370 nan 0.000 0.427 116 A N -0.934 122.019 122.820 0.222 0.000 2.549 116 A HA 0.728 5.065 4.320 0.028 0.000 0.297 116 A C -1.749 176.047 177.584 0.354 0.000 0.983 116 A CA -0.292 51.900 52.037 0.259 0.000 0.654 116 A CB 0.494 19.650 19.000 0.259 0.000 1.319 116 A HN 1.250 nan 8.150 nan 0.000 0.428 117 A N 1.531 124.531 122.820 0.300 0.000 2.365 117 A HA 0.944 5.281 4.320 0.028 0.000 0.318 117 A C -2.781 174.960 177.584 0.263 0.000 1.091 117 A CA -1.769 50.454 52.037 0.309 0.000 0.763 117 A CB 1.111 20.240 19.000 0.214 0.000 1.248 117 A HN 0.748 nan 8.150 nan 0.000 0.442 118 P HA 0.104 nan 4.420 nan 0.000 0.268 118 P C 0.038 177.444 177.300 0.177 0.000 1.204 118 P CA 0.438 63.710 63.100 0.287 0.000 0.768 118 P CB 0.646 32.407 31.700 0.102 0.000 0.842 119 T N 0.991 115.657 114.554 0.186 0.000 2.739 119 T HA 0.249 4.616 4.350 0.028 0.000 0.298 119 T C 0.320 175.110 174.700 0.150 0.000 0.929 119 T CA -0.601 61.579 62.100 0.134 0.000 1.014 119 T CB -0.236 68.700 68.868 0.113 0.000 0.914 119 T HN 0.145 nan 8.240 nan 0.000 0.509 120 V N 4.214 124.188 119.914 0.100 0.000 2.924 120 V HA 0.529 4.666 4.120 0.028 0.000 0.305 120 V C 0.240 176.395 176.094 0.101 0.000 1.073 120 V CA 0.026 62.374 62.300 0.080 0.000 1.098 120 V CB 1.393 33.216 31.823 -0.000 0.000 1.000 120 V HN 1.188 nan 8.190 nan 0.000 0.484 121 S N 4.839 120.615 115.700 0.127 0.000 2.592 121 S HA 0.551 5.038 4.470 0.028 0.000 0.275 121 S C -0.820 173.780 174.600 0.000 0.000 1.169 121 S CA -0.470 57.794 58.200 0.107 0.000 0.958 121 S CB 1.452 64.863 63.200 0.351 0.000 1.095 121 S HN 0.697 nan 8.310 nan 0.000 0.471 122 I N 1.912 122.291 120.570 -0.318 0.000 2.797 122 I HA 0.853 5.040 4.170 0.028 0.000 0.307 122 I C -1.952 173.675 176.117 -0.816 0.000 1.033 122 I CA -1.176 59.933 61.300 -0.319 0.000 1.071 122 I CB 1.299 39.220 38.000 -0.131 0.000 1.255 122 I HN 0.701 nan 8.210 nan 0.000 0.445 123 F N 5.444 125.232 119.950 -0.270 0.000 2.787 123 F HA 0.412 4.958 4.527 0.032 0.000 0.340 123 F C -2.466 173.062 175.800 -0.453 0.000 1.232 123 F CA -1.607 56.210 58.000 -0.306 0.000 1.051 123 F CB 1.253 40.157 39.000 -0.161 0.000 1.330 123 F HN 0.243 nan 8.300 nan 0.000 0.522 124 P HA 0.207 nan 4.420 nan 0.000 0.272 124 P C -2.418 174.756 177.300 -0.210 0.000 1.223 124 P CA -1.194 61.623 63.100 -0.471 0.000 0.784 124 P CB -0.119 31.368 31.700 -0.356 0.000 0.923 125 P HA -0.042 nan 4.420 nan 0.000 0.266 125 P C -0.488 176.689 177.300 -0.204 0.000 1.186 125 P CA 0.458 63.363 63.100 -0.325 0.000 0.767 125 P CB 0.063 31.389 31.700 -0.622 0.000 0.820 126 S N 0.940 116.551 115.700 -0.149 0.000 2.610 126 S HA 0.174 4.661 4.470 0.028 0.000 0.273 126 S C 1.540 176.088 174.600 -0.086 0.000 1.274 126 S CA -0.382 57.765 58.200 -0.088 0.000 1.023 126 S CB 0.604 63.765 63.200 -0.065 0.000 0.962 126 S HN 0.535 nan 8.310 nan 0.000 0.523 127 S N 2.355 118.025 115.700 -0.051 0.000 2.351 127 S HA -0.227 4.260 4.470 0.028 0.000 0.220 127 S C 1.456 176.030 174.600 -0.044 0.000 1.035 127 S CA 1.471 59.647 58.200 -0.040 0.000 1.031 127 S CB -0.721 62.469 63.200 -0.017 0.000 0.928 127 S HN 0.819 nan 8.310 nan 0.000 0.433 128 E N 1.502 121.680 120.200 -0.037 0.000 2.267 128 E HA -0.223 4.143 4.350 0.028 0.000 0.197 128 E C 2.151 178.724 176.600 -0.045 0.000 0.998 128 E CA 1.168 57.548 56.400 -0.034 0.000 0.830 128 E CB -0.273 29.410 29.700 -0.029 0.000 0.751 128 E HN 0.740 nan 8.360 nan 0.000 0.491 129 Q N 0.847 120.609 119.800 -0.064 0.000 2.049 129 Q HA -0.120 4.237 4.340 0.028 0.000 0.198 129 Q C 2.133 178.088 176.000 -0.075 0.000 0.971 129 Q CA 1.027 56.783 55.803 -0.077 0.000 0.833 129 Q CB -0.079 28.595 28.738 -0.106 0.000 0.896 129 Q HN 0.329 nan 8.270 nan 0.000 0.434 130 L N 0.487 121.656 121.223 -0.091 0.000 2.012 130 L HA -0.146 4.211 4.340 0.028 0.000 0.210 130 L C 2.384 179.231 176.870 -0.039 0.000 1.073 130 L CA 1.742 56.535 54.840 -0.078 0.000 0.748 130 L CB -0.505 41.496 42.059 -0.097 0.000 0.891 130 L HN 0.473 nan 8.230 nan 0.000 0.431 131 T N -4.145 110.388 114.554 -0.034 0.000 3.361 131 T HA 0.028 4.395 4.350 0.028 0.000 0.251 131 T C 1.104 175.791 174.700 -0.020 0.000 1.131 131 T CA 0.574 62.663 62.100 -0.019 0.000 1.001 131 T CB -0.047 68.813 68.868 -0.014 0.000 1.003 131 T HN 0.167 nan 8.240 nan 0.000 0.558 132 S N -0.248 115.436 115.700 -0.027 0.000 2.559 132 S HA 0.469 4.956 4.470 0.028 0.000 0.226 132 S C 1.740 176.327 174.600 -0.022 0.000 1.000 132 S CA -0.080 58.105 58.200 -0.026 0.000 0.948 132 S CB 0.326 63.505 63.200 -0.034 0.000 0.870 132 S HN 0.868 nan 8.310 nan 0.000 0.497 133 G N 1.559 110.348 108.800 -0.018 0.000 2.186 133 G HA2 -0.212 3.765 3.960 0.028 0.000 0.266 133 G HA3 -0.212 3.765 3.960 0.028 0.000 0.266 133 G C 0.280 175.171 174.900 -0.016 0.000 0.982 133 G CA 0.119 45.213 45.100 -0.010 0.000 0.670 133 G HN 0.830 nan 8.290 nan 0.000 0.533 134 G N -0.947 107.833 108.800 -0.034 0.000 2.400 134 G HA2 0.848 4.825 3.960 0.028 0.000 0.333 134 G HA3 0.848 4.825 3.960 0.028 0.000 0.333 134 G C -0.368 174.485 174.900 -0.078 0.000 1.143 134 G CA 0.036 45.108 45.100 -0.047 0.000 0.914 134 G HN 1.637 nan 8.290 nan 0.000 0.480 135 A N 1.242 124.014 122.820 -0.080 0.000 2.497 135 A HA 0.696 5.032 4.320 0.028 0.000 0.280 135 A C -0.274 177.227 177.584 -0.138 0.000 1.065 135 A CA -0.476 51.472 52.037 -0.148 0.000 0.781 135 A CB 1.020 19.919 19.000 -0.167 0.000 1.289 135 A HN 1.558 nan 8.150 nan 0.000 0.415 136 S N 1.347 116.941 115.700 -0.176 0.000 2.659 136 S HA 0.654 5.141 4.470 0.028 0.000 0.312 136 S C -0.156 174.327 174.600 -0.194 0.000 1.114 136 S CA -0.421 57.668 58.200 -0.185 0.000 1.063 136 S CB 1.020 64.119 63.200 -0.168 0.000 0.996 136 S HN 1.962 nan 8.310 nan 0.000 0.478 137 V N 2.176 121.970 119.914 -0.201 0.000 2.567 137 V HA 0.849 4.986 4.120 0.028 0.000 0.289 137 V C -0.519 175.525 176.094 -0.083 0.000 1.049 137 V CA -0.359 61.873 62.300 -0.113 0.000 0.969 137 V CB 1.338 33.192 31.823 0.051 0.000 0.995 137 V HN 0.763 nan 8.190 nan 0.000 0.471 138 V N 5.040 124.993 119.914 0.065 0.000 2.680 138 V HA 0.549 4.686 4.120 0.028 0.000 0.309 138 V C -0.342 175.828 176.094 0.127 0.000 1.052 138 V CA -0.380 61.974 62.300 0.091 0.000 0.908 138 V CB 1.795 33.498 31.823 -0.200 0.000 1.001 138 V HN 1.218 nan 8.190 nan 0.000 0.431 139 c N 5.602 124.210 118.600 0.014 0.000 2.441 139 c HA 0.772 5.359 4.570 0.028 0.000 0.318 139 c C -0.971 172.911 174.090 -0.347 0.000 1.222 139 c CA -0.807 55.412 56.329 -0.182 0.000 1.474 139 c CB 0.340 42.631 42.510 -0.366 0.000 2.125 139 c HN 0.716 nan 8.230 nan 0.000 0.479 140 F N 5.698 125.744 119.950 0.159 0.000 2.507 140 F HA 0.558 5.100 4.527 0.026 0.000 0.328 140 F C -0.251 175.618 175.800 0.116 0.000 1.136 140 F CA -0.820 57.254 58.000 0.123 0.000 0.930 140 F CB 0.825 39.900 39.000 0.124 0.000 1.166 140 F HN 0.199 nan 8.300 nan 0.000 0.436 141 L N 4.628 126.042 121.223 0.318 0.000 2.270 141 L HA 0.400 4.757 4.340 0.028 0.000 0.286 141 L C -0.401 176.710 176.870 0.401 0.000 1.059 141 L CA -0.297 54.740 54.840 0.328 0.000 0.839 141 L CB -0.023 42.208 42.059 0.286 0.000 1.221 141 L HN 0.536 nan 8.230 nan 0.000 0.431 142 N N 4.674 123.548 118.700 0.290 0.000 2.400 142 N HA 0.283 5.040 4.740 0.028 0.000 0.288 142 N C -0.740 174.854 175.510 0.141 0.000 1.024 142 N CA -0.607 52.538 53.050 0.159 0.000 0.894 142 N CB 1.489 40.036 38.487 0.099 0.000 1.173 142 N HN 0.536 nan 8.380 nan 0.000 0.487 143 N N 1.257 119.968 118.700 0.019 0.000 2.621 143 N HA -0.172 4.585 4.740 0.028 0.000 0.269 143 N C -1.115 174.471 175.510 0.128 0.000 1.154 143 N CA 0.763 53.819 53.050 0.010 0.000 0.696 143 N CB -1.345 37.169 38.487 0.045 0.000 0.878 143 N HN 0.484 nan 8.380 nan 0.000 0.550 144 F N -0.677 119.372 119.950 0.166 0.000 2.618 144 F HA 0.877 5.425 4.527 0.035 0.000 0.332 144 F C -0.511 175.497 175.800 0.347 0.000 1.061 144 F CA -1.416 56.706 58.000 0.202 0.000 0.974 144 F CB 1.222 40.255 39.000 0.055 0.000 1.310 144 F HN 0.110 nan 8.300 nan 0.000 0.491 145 Y N 1.288 121.952 120.300 0.606 0.000 2.409 145 Y HA 0.418 4.983 4.550 0.025 0.000 0.321 145 Y C -2.911 173.283 175.900 0.490 0.000 1.209 145 Y CA -1.917 56.486 58.100 0.504 0.000 1.086 145 Y CB 2.088 40.668 38.460 0.201 0.000 1.320 145 Y HN 0.533 nan 8.280 nan 0.000 0.440 146 P HA 0.034 nan 4.420 nan 0.000 0.275 146 P C 0.134 177.437 177.300 0.005 0.000 1.270 146 P CA -0.066 62.617 63.100 -0.696 0.000 0.791 146 P CB 0.968 32.485 31.700 -0.305 0.000 1.089 147 K N 0.774 121.043 120.400 -0.218 0.000 2.001 147 K HA -0.113 4.224 4.320 0.028 0.000 0.208 147 K C -0.026 176.589 176.600 0.025 0.000 1.048 147 K CA 1.546 57.595 56.287 -0.397 0.000 0.932 147 K CB -1.541 30.130 32.500 -1.382 0.000 0.715 147 K HN 0.435 nan 8.250 nan 0.000 0.437 148 D N 2.514 122.899 120.400 -0.025 0.000 2.479 148 D HA 0.047 4.704 4.640 0.028 0.000 0.257 148 D C 0.324 176.634 176.300 0.016 0.000 1.230 148 D CA 0.232 54.236 54.000 0.006 0.000 0.912 148 D CB 0.067 40.864 40.800 -0.005 0.000 1.130 148 D HN 0.068 nan 8.370 nan 0.000 0.515 149 I N 1.090 121.585 120.570 -0.125 0.000 3.445 149 I HA 0.471 4.658 4.170 0.028 0.000 0.303 149 I C 0.112 176.192 176.117 -0.061 0.000 1.129 149 I CA -1.310 59.834 61.300 -0.260 0.000 0.989 149 I CB 1.049 38.698 38.000 -0.586 0.000 1.314 149 I HN 0.400 nan 8.210 nan 0.000 0.488 150 N N 0.565 119.217 118.700 -0.079 0.000 2.455 150 N HA 0.451 5.208 4.740 0.028 0.000 0.285 150 N C -1.995 173.486 175.510 -0.049 0.000 1.080 150 N CA -0.127 52.919 53.050 -0.006 0.000 0.932 150 N CB 1.947 40.440 38.487 0.009 0.000 1.610 150 N HN 0.288 nan 8.380 nan 0.000 0.493 151 V N 3.000 122.901 119.914 -0.022 0.000 2.612 151 V HA 0.606 4.743 4.120 0.028 0.000 0.301 151 V C 0.102 176.157 176.094 -0.065 0.000 1.046 151 V CA -0.509 61.727 62.300 -0.106 0.000 0.946 151 V CB 1.603 33.333 31.823 -0.154 0.000 1.003 151 V HN 0.556 nan 8.190 nan 0.000 0.459 152 K N 2.267 122.565 120.400 -0.170 0.000 2.512 152 K HA 0.590 4.927 4.320 0.028 0.000 0.263 152 K C -2.011 174.476 176.600 -0.189 0.000 0.966 152 K CA -0.702 55.545 56.287 -0.066 0.000 0.851 152 K CB 2.765 35.249 32.500 -0.026 0.000 1.395 152 K HN 0.585 nan 8.250 nan 0.000 0.440 153 W N 0.843 122.154 121.300 0.019 0.000 2.883 153 W HA 0.413 5.087 4.660 0.024 0.000 0.335 153 W C -0.603 175.929 176.519 0.022 0.000 1.083 153 W CA -0.601 56.765 57.345 0.035 0.000 1.233 153 W CB 1.794 31.283 29.460 0.049 0.000 1.412 153 W HN 0.221 nan 8.180 nan 0.000 0.490 154 K N 3.319 123.873 120.400 0.255 0.000 2.535 154 K HA 0.519 4.856 4.320 0.028 0.000 0.253 154 K C -1.048 175.590 176.600 0.062 0.000 0.953 154 K CA -0.411 55.942 56.287 0.111 0.000 0.863 154 K CB 0.867 33.391 32.500 0.041 0.000 1.111 154 K HN 0.401 nan 8.250 nan 0.000 0.431 155 I N 2.275 122.831 120.570 -0.023 0.000 2.312 155 I HA 0.262 4.449 4.170 0.028 0.000 0.290 155 I C -0.323 175.632 176.117 -0.270 0.000 1.008 155 I CA -0.500 60.684 61.300 -0.193 0.000 1.226 155 I CB 1.229 39.091 38.000 -0.230 0.000 1.371 155 I HN 0.597 nan 8.210 nan 0.000 0.468 156 D N 4.908 125.129 120.400 -0.297 0.000 3.017 156 D HA -0.159 4.498 4.640 0.028 0.000 0.220 156 D C 1.082 177.304 176.300 -0.130 0.000 1.141 156 D CA 1.784 55.659 54.000 -0.209 0.000 0.848 156 D CB -1.023 39.694 40.800 -0.138 0.000 1.102 156 D HN 1.133 nan 8.370 nan 0.000 0.427 157 G N -1.037 107.692 108.800 -0.119 0.000 2.217 157 G HA2 -0.231 3.746 3.960 0.028 0.000 0.246 157 G HA3 -0.231 3.746 3.960 0.028 0.000 0.246 157 G C 0.354 175.223 174.900 -0.053 0.000 0.990 157 G CA 0.660 45.716 45.100 -0.074 0.000 0.627 157 G HN 1.468 nan 8.290 nan 0.000 0.522 158 S N -0.249 115.413 115.700 -0.063 0.000 2.486 158 S HA 0.688 5.175 4.470 0.028 0.000 0.144 158 S C -0.387 174.188 174.600 -0.043 0.000 1.542 158 S CA -0.400 57.776 58.200 -0.040 0.000 1.262 158 S CB 1.570 64.751 63.200 -0.031 0.000 1.462 158 S HN 0.372 nan 8.310 nan 0.000 0.381 159 E N 1.123 121.305 120.200 -0.029 0.000 2.754 159 E HA 0.573 4.940 4.350 0.028 0.000 0.224 159 E C 0.192 176.808 176.600 0.028 0.000 0.851 159 E CA -0.755 55.633 56.400 -0.019 0.000 1.047 159 E CB 0.835 30.500 29.700 -0.058 0.000 1.584 159 E HN 0.257 nan 8.360 nan 0.000 0.429 160 R N 0.366 120.894 120.500 0.047 0.000 2.283 160 R HA -0.008 4.349 4.340 0.028 0.000 0.138 160 R C -0.352 175.987 176.300 0.065 0.000 0.575 160 R CA 0.049 56.189 56.100 0.066 0.000 0.876 160 R CB -0.571 29.752 30.300 0.038 0.000 1.284 160 R HN 0.530 nan 8.270 nan 0.000 0.489 161 Q N 1.007 120.831 119.800 0.040 0.000 2.471 161 Q HA -0.164 4.193 4.340 0.028 0.000 0.375 161 Q C 0.435 176.438 176.000 0.005 0.000 1.396 161 Q CA 1.639 57.444 55.803 0.002 0.000 1.054 161 Q CB 0.491 29.206 28.738 -0.039 0.000 1.264 161 Q HN 0.165 nan 8.270 nan 0.000 0.465 162 N N 0.497 119.190 118.700 -0.012 0.000 2.278 162 N HA 0.113 4.870 4.740 0.028 0.000 0.181 162 N C 0.742 176.231 175.510 -0.035 0.000 1.023 162 N CA 1.043 54.089 53.050 -0.007 0.000 0.862 162 N CB -0.327 38.160 38.487 0.001 0.000 1.003 162 N HN 0.696 nan 8.380 nan 0.000 0.431 163 G N 1.059 109.817 108.800 -0.071 0.000 3.241 163 G HA2 -0.025 3.952 3.960 0.028 0.000 0.199 163 G HA3 -0.025 3.952 3.960 0.028 0.000 0.199 163 G C -0.299 174.505 174.900 -0.160 0.000 1.210 163 G CA 0.208 45.243 45.100 -0.108 0.000 1.182 163 G HN 0.059 nan 8.290 nan 0.000 0.508 164 V N 1.368 121.212 119.914 -0.116 0.000 2.383 164 V HA 0.285 4.422 4.120 0.028 0.000 0.275 164 V C 0.115 176.178 176.094 -0.050 0.000 1.036 164 V CA -0.995 61.242 62.300 -0.106 0.000 0.889 164 V CB 1.835 33.667 31.823 0.015 0.000 0.985 164 V HN 0.185 nan 8.190 nan 0.000 0.459 165 L N 5.919 127.099 121.223 -0.072 0.000 2.283 165 L HA 0.558 4.915 4.340 0.028 0.000 0.281 165 L C -0.534 176.273 176.870 -0.106 0.000 1.033 165 L CA 0.101 54.903 54.840 -0.064 0.000 0.848 165 L CB 0.884 42.906 42.059 -0.061 0.000 1.226 165 L HN 0.604 nan 8.230 nan 0.000 0.429 166 N N 2.920 121.513 118.700 -0.178 0.000 2.426 166 N HA 0.363 5.120 4.740 0.028 0.000 0.275 166 N C -0.784 174.328 175.510 -0.663 0.000 1.019 166 N CA -0.069 52.675 53.050 -0.510 0.000 0.941 166 N CB 1.745 39.819 38.487 -0.687 0.000 1.123 166 N HN 0.495 nan 8.380 nan 0.000 0.486 167 S N 1.467 116.779 115.700 -0.646 0.000 2.548 167 S HA 0.642 5.129 4.470 0.028 0.000 0.286 167 S C -1.362 172.994 174.600 -0.406 0.000 1.098 167 S CA -0.670 57.337 58.200 -0.321 0.000 0.930 167 S CB 1.569 64.727 63.200 -0.070 0.000 1.070 167 S HN 0.377 nan 8.310 nan 0.000 0.480 168 W N 1.299 122.646 121.300 0.080 0.000 3.022 168 W HA 0.514 5.181 4.660 0.012 0.000 0.335 168 W C -0.487 176.064 176.519 0.053 0.000 1.133 168 W CA -0.568 56.821 57.345 0.072 0.000 1.219 168 W CB 1.661 31.156 29.460 0.059 0.000 1.409 168 W HN 0.622 nan 8.180 nan 0.000 0.507 169 T N 0.987 115.698 114.554 0.263 0.000 3.011 169 T HA 0.150 4.516 4.350 0.028 0.000 0.303 169 T C -0.841 173.965 174.700 0.177 0.000 0.997 169 T CA -0.484 61.719 62.100 0.171 0.000 1.007 169 T CB 1.477 70.404 68.868 0.098 0.000 1.017 169 T HN 0.380 nan 8.240 nan 0.000 0.443 170 D N 3.622 124.139 120.400 0.195 0.000 2.341 170 D HA 0.169 4.826 4.640 0.028 0.000 0.245 170 D C -0.457 175.921 176.300 0.131 0.000 1.106 170 D CA -0.080 54.086 54.000 0.277 0.000 0.905 170 D CB 1.206 42.166 40.800 0.267 0.000 1.202 170 D HN 0.560 nan 8.370 nan 0.000 0.426 171 Q N 1.527 121.348 119.800 0.035 0.000 2.235 171 Q HA 0.277 4.634 4.340 0.028 0.000 0.256 171 Q C -1.067 174.927 176.000 -0.010 0.000 0.951 171 Q CA -0.463 55.330 55.803 -0.017 0.000 0.890 171 Q CB 1.689 30.384 28.738 -0.071 0.000 1.279 171 Q HN 0.556 nan 8.270 nan 0.000 0.444 172 D N 0.748 121.149 120.400 0.000 0.000 2.621 172 D HA 0.301 4.958 4.640 0.028 0.000 0.274 172 D C -1.227 175.071 176.300 -0.004 0.000 1.215 172 D CA -0.004 53.998 54.000 0.003 0.000 0.810 172 D CB 0.307 41.122 40.800 0.026 0.000 1.248 172 D HN 0.448 nan 8.370 nan 0.000 0.517 173 S N 0.402 116.090 115.700 -0.020 0.000 2.930 173 S HA 0.231 4.718 4.470 0.028 0.000 0.306 173 S C 0.607 175.187 174.600 -0.034 0.000 1.238 173 S CA -0.659 57.529 58.200 -0.020 0.000 1.000 173 S CB 0.589 63.779 63.200 -0.017 0.000 1.342 173 S HN 0.315 nan 8.310 nan 0.000 0.575 174 K N 2.056 122.436 120.400 -0.034 0.000 2.220 174 K HA -0.319 4.018 4.320 0.028 0.000 0.229 174 K C 0.991 177.556 176.600 -0.058 0.000 0.800 174 K CA 2.820 59.083 56.287 -0.040 0.000 0.965 174 K CB -1.387 31.092 32.500 -0.035 0.000 0.560 174 K HN 0.706 nan 8.250 nan 0.000 0.785 175 D N -0.201 120.162 120.400 -0.063 0.000 2.378 175 D HA -0.024 4.632 4.640 0.028 0.000 0.227 175 D C -0.039 176.187 176.300 -0.123 0.000 1.012 175 D CA 0.957 54.910 54.000 -0.078 0.000 0.905 175 D CB -0.083 40.683 40.800 -0.057 0.000 0.895 175 D HN 0.477 nan 8.370 nan 0.000 0.532 176 S N -1.027 114.591 115.700 -0.138 0.000 3.358 176 S HA -0.207 4.279 4.470 0.028 0.000 0.309 176 S C 0.587 175.008 174.600 -0.298 0.000 1.247 176 S CA 1.155 59.230 58.200 -0.208 0.000 0.961 176 S CB -2.549 60.520 63.200 -0.217 0.000 1.074 176 S HN 0.851 nan 8.310 nan 0.000 0.625 177 T N -0.178 114.235 114.554 -0.235 0.000 2.913 177 T HA 0.634 5.001 4.350 0.028 0.000 0.287 177 T C -0.331 174.182 174.700 -0.312 0.000 1.008 177 T CA -0.560 61.400 62.100 -0.234 0.000 1.067 177 T CB 0.748 69.559 68.868 -0.095 0.000 0.996 177 T HN 0.292 nan 8.240 nan 0.000 0.513 178 Y N -0.135 120.075 120.300 -0.150 0.000 2.409 178 Y HA 0.653 5.215 4.550 0.020 0.000 0.343 178 Y C 0.277 175.696 175.900 -0.801 0.000 0.973 178 Y CA -1.216 56.690 58.100 -0.323 0.000 1.064 178 Y CB 2.029 40.359 38.460 -0.217 0.000 1.207 178 Y HN 0.723 nan 8.280 nan 0.000 0.452 179 S N 3.614 119.138 115.700 -0.293 0.000 2.638 179 S HA 0.696 5.183 4.470 0.028 0.000 0.302 179 S C -1.049 173.547 174.600 -0.007 0.000 1.096 179 S CA -0.989 57.034 58.200 -0.295 0.000 0.953 179 S CB 1.959 65.100 63.200 -0.098 0.000 1.107 179 S HN 0.715 nan 8.310 nan 0.000 0.503 180 M N 2.839 122.529 119.600 0.150 0.000 2.271 180 M HA 0.373 4.870 4.480 0.028 0.000 0.285 180 M C -1.244 175.140 176.300 0.141 0.000 1.059 180 M CA -0.338 55.053 55.300 0.153 0.000 0.940 180 M CB 1.849 34.663 32.600 0.356 0.000 1.636 180 M HN 0.827 nan 8.290 nan 0.000 0.460 181 S N 2.927 118.644 115.700 0.030 0.000 2.503 181 S HA 0.814 5.301 4.470 0.028 0.000 0.301 181 S C -0.869 173.678 174.600 -0.089 0.000 1.087 181 S CA -0.509 57.741 58.200 0.083 0.000 1.042 181 S CB 2.050 65.406 63.200 0.260 0.000 1.043 181 S HN 0.719 nan 8.310 nan 0.000 0.489 182 S N 1.870 117.552 115.700 -0.029 0.000 2.547 182 S HA 0.702 5.189 4.470 0.028 0.000 0.281 182 S C -1.172 173.588 174.600 0.265 0.000 1.118 182 S CA -0.402 57.862 58.200 0.107 0.000 0.947 182 S CB 1.853 65.195 63.200 0.236 0.000 1.053 182 S HN 0.819 nan 8.310 nan 0.000 0.482 183 T N 4.408 119.019 114.554 0.095 0.000 2.949 183 T HA 0.467 4.834 4.350 0.028 0.000 0.300 183 T C -1.478 172.968 174.700 -0.424 0.000 0.988 183 T CA -0.365 61.647 62.100 -0.146 0.000 0.993 183 T CB 0.959 69.755 68.868 -0.120 0.000 0.984 183 T HN 0.614 nan 8.240 nan 0.000 0.442 184 L N 5.085 125.814 121.223 -0.823 0.000 2.275 184 L HA 0.669 5.026 4.340 0.028 0.000 0.288 184 L C -0.115 176.509 176.870 -0.411 0.000 1.046 184 L CA 0.176 54.534 54.840 -0.803 0.000 0.805 184 L CB 0.977 42.341 42.059 -1.158 0.000 1.193 184 L HN 0.609 nan 8.230 nan 0.000 0.426 185 T N 5.960 120.350 114.554 -0.273 0.000 2.823 185 T HA 0.807 5.174 4.350 0.028 0.000 0.279 185 T C -0.352 174.280 174.700 -0.113 0.000 0.998 185 T CA -0.515 61.486 62.100 -0.164 0.000 0.994 185 T CB 1.424 70.219 68.868 -0.121 0.000 0.960 185 T HN 0.466 nan 8.240 nan 0.000 0.448 186 L N 1.027 122.210 121.223 -0.067 0.000 2.502 186 L HA 0.671 5.028 4.340 0.028 0.000 0.253 186 L C 0.569 177.443 176.870 0.007 0.000 1.070 186 L CA -1.386 53.448 54.840 -0.011 0.000 0.871 186 L CB 2.000 44.086 42.059 0.046 0.000 1.487 186 L HN 0.761 nan 8.230 nan 0.000 0.408 187 T N -3.078 111.496 114.554 0.033 0.000 2.828 187 T HA 0.153 4.520 4.350 0.028 0.000 0.290 187 T C 0.808 175.549 174.700 0.069 0.000 1.019 187 T CA -0.376 61.745 62.100 0.035 0.000 1.031 187 T CB 1.110 69.999 68.868 0.034 0.000 1.001 187 T HN 0.748 nan 8.240 nan 0.000 0.531 188 K N 0.706 121.136 120.400 0.051 0.000 2.209 188 K HA -0.167 4.170 4.320 0.028 0.000 0.204 188 K C 1.322 177.986 176.600 0.106 0.000 1.048 188 K CA 1.827 58.161 56.287 0.077 0.000 0.940 188 K CB -0.325 32.199 32.500 0.040 0.000 0.729 188 K HN 0.783 nan 8.250 nan 0.000 0.451 189 D N 1.010 121.452 120.400 0.070 0.000 2.077 189 D HA -0.203 4.454 4.640 0.028 0.000 0.196 189 D C 1.594 177.931 176.300 0.061 0.000 0.986 189 D CA 1.341 55.372 54.000 0.052 0.000 0.829 189 D CB -0.557 40.261 40.800 0.031 0.000 0.983 189 D HN 0.390 nan 8.370 nan 0.000 0.453 190 E N -0.324 119.926 120.200 0.083 0.000 2.153 190 E HA -0.176 4.191 4.350 0.028 0.000 0.194 190 E C 2.039 178.726 176.600 0.144 0.000 0.988 190 E CA 0.511 56.980 56.400 0.115 0.000 0.811 190 E CB -0.261 29.535 29.700 0.160 0.000 0.746 190 E HN 0.318 nan 8.360 nan 0.000 0.466 191 Y N 1.974 122.316 120.300 0.070 0.000 2.097 191 Y HA -0.219 4.348 4.550 0.028 0.000 0.282 191 Y C 1.583 177.552 175.900 0.115 0.000 1.152 191 Y CA 1.829 59.964 58.100 0.059 0.000 1.136 191 Y CB 0.147 38.589 38.460 -0.030 0.000 0.975 191 Y HN -0.043 nan 8.280 nan 0.000 0.498 192 E N -0.278 120.025 120.200 0.171 0.000 2.526 192 E HA -0.105 4.262 4.350 0.028 0.000 0.198 192 E C 1.838 178.412 176.600 -0.044 0.000 1.091 192 E CA 0.168 56.614 56.400 0.076 0.000 0.880 192 E CB -0.007 29.761 29.700 0.114 0.000 0.873 192 E HN 0.410 nan 8.360 nan 0.000 0.527 193 R N 0.175 120.613 120.500 -0.103 0.000 2.156 193 R HA 0.028 4.384 4.340 0.028 0.000 0.207 193 R C 0.743 176.718 176.300 -0.541 0.000 1.040 193 R CA 0.563 56.490 56.100 -0.288 0.000 1.013 193 R CB 0.415 30.463 30.300 -0.421 0.000 0.931 193 R HN 0.128 nan 8.270 nan 0.000 0.465 194 H N -1.654 117.384 119.070 -0.053 0.000 2.693 194 H HA 0.199 4.772 4.556 0.028 0.000 0.348 194 H C -0.170 174.995 175.328 -0.271 0.000 1.222 194 H CA -0.303 55.639 56.048 -0.177 0.000 1.270 194 H CB 1.847 31.472 29.762 -0.229 0.000 1.798 194 H HN 0.083 nan 8.280 nan 0.000 0.592 195 N N -1.091 117.337 118.700 -0.453 0.000 2.428 195 N HA -0.049 4.708 4.740 0.028 0.000 0.249 195 N C -0.686 174.302 175.510 -0.870 0.000 1.092 195 N CA -0.008 52.774 53.050 -0.447 0.000 0.833 195 N CB 0.525 38.877 38.487 -0.225 0.000 1.575 195 N HN 0.194 nan 8.380 nan 0.000 0.476 196 S N 1.185 116.380 115.700 -0.842 0.000 2.485 196 S HA 0.262 4.748 4.470 0.028 0.000 0.312 196 S C -1.417 172.678 174.600 -0.841 0.000 1.102 196 S CA -0.330 57.475 58.200 -0.658 0.000 1.066 196 S CB -0.550 62.438 63.200 -0.354 0.000 1.102 196 S HN 0.274 nan 8.310 nan 0.000 0.519 197 Y N 1.463 121.538 120.300 -0.375 0.000 2.330 197 Y HA 0.593 5.160 4.550 0.029 0.000 0.336 197 Y C 0.869 176.826 175.900 0.095 0.000 1.036 197 Y CA -0.769 57.269 58.100 -0.103 0.000 1.125 197 Y CB 1.561 40.030 38.460 0.015 0.000 1.194 197 Y HN 0.449 nan 8.280 nan 0.000 0.469 198 T N 1.324 116.060 114.554 0.304 0.000 2.933 198 T HA 0.431 4.798 4.350 0.028 0.000 0.305 198 T C -1.612 173.155 174.700 0.112 0.000 1.092 198 T CA -0.656 61.557 62.100 0.188 0.000 1.008 198 T CB 1.191 70.091 68.868 0.054 0.000 1.102 198 T HN 0.826 nan 8.240 nan 0.000 0.469 199 c N 5.231 123.756 118.600 -0.124 0.000 2.301 199 c HA 0.707 5.294 4.570 0.028 0.000 0.313 199 c C -0.190 173.708 174.090 -0.320 0.000 1.121 199 c CA -0.414 55.611 56.329 -0.506 0.000 1.507 199 c CB -1.286 40.838 42.510 -0.645 0.000 1.975 199 c HN 1.002 nan 8.230 nan 0.000 0.425 200 E N 4.491 124.532 120.200 -0.264 0.000 2.165 200 E HA 0.739 5.106 4.350 0.028 0.000 0.266 200 E C -0.904 175.599 176.600 -0.162 0.000 0.889 200 E CA -0.428 55.877 56.400 -0.159 0.000 0.756 200 E CB 1.625 31.272 29.700 -0.088 0.000 1.131 200 E HN 0.737 nan 8.360 nan 0.000 0.411 201 A N 3.450 126.184 122.820 -0.143 0.000 2.371 201 A HA 0.602 4.939 4.320 0.028 0.000 0.311 201 A C -0.617 176.914 177.584 -0.089 0.000 1.068 201 A CA -0.778 51.180 52.037 -0.130 0.000 0.744 201 A CB 1.766 20.659 19.000 -0.179 0.000 1.239 201 A HN 0.632 nan 8.150 nan 0.000 0.435 202 T N 1.448 115.962 114.554 -0.066 0.000 2.794 202 T HA 0.627 4.994 4.350 0.028 0.000 0.280 202 T C -0.510 174.196 174.700 0.009 0.000 0.987 202 T CA -0.220 61.867 62.100 -0.022 0.000 0.993 202 T CB 1.004 69.865 68.868 -0.013 0.000 0.939 202 T HN 0.748 nan 8.240 nan 0.000 0.449 203 H N 1.143 120.150 119.070 -0.104 0.000 2.907 203 H HA 0.475 5.049 4.556 0.029 0.000 0.361 203 H C 0.741 176.030 175.328 -0.064 0.000 1.194 203 H CA -1.244 54.734 56.048 -0.116 0.000 1.152 203 H CB 1.339 31.011 29.762 -0.151 0.000 1.867 203 H HN 0.293 nan 8.280 nan 0.000 0.561 204 K N 0.009 120.048 120.400 -0.602 0.000 1.971 204 K HA -0.124 4.213 4.320 0.028 0.000 0.221 204 K C 1.800 178.182 176.600 -0.363 0.000 1.050 204 K CA 2.353 58.334 56.287 -0.510 0.000 0.967 204 K CB -1.539 30.632 32.500 -0.549 0.000 0.733 204 K HN 0.800 nan 8.250 nan 0.000 0.445 205 T N -0.203 114.067 114.554 -0.474 0.000 2.969 205 T HA -0.143 4.224 4.350 0.028 0.000 0.271 205 T C 2.035 176.697 174.700 -0.065 0.000 1.127 205 T CA 1.457 63.460 62.100 -0.161 0.000 1.102 205 T CB -0.299 68.549 68.868 -0.034 0.000 0.855 205 T HN 0.165 nan 8.240 nan 0.000 0.536 206 S N 1.407 117.071 115.700 -0.060 0.000 2.499 206 S HA 0.002 4.489 4.470 0.028 0.000 0.206 206 S C 1.777 176.372 174.600 -0.008 0.000 1.165 206 S CA 2.950 61.150 58.200 0.000 0.000 1.503 206 S CB -0.713 62.499 63.200 0.020 0.000 1.004 206 S HN 1.008 nan 8.310 nan 0.000 0.385 207 T N -2.543 112.003 114.554 -0.013 0.000 13.383 207 T HA -0.145 4.222 4.350 0.028 0.000 0.405 207 T C 0.357 175.053 174.700 -0.007 0.000 1.549 207 T CA 0.340 62.433 62.100 -0.011 0.000 2.537 207 T CB -1.567 67.297 68.868 -0.006 0.000 2.611 207 T HN 0.495 nan 8.240 nan 0.000 0.322 208 S N 3.344 119.042 115.700 -0.004 0.000 2.549 208 S HA 0.689 5.176 4.470 0.028 0.000 0.297 208 S C -2.766 171.831 174.600 -0.005 0.000 1.115 208 S CA -1.258 56.940 58.200 -0.005 0.000 1.059 208 S CB 1.383 64.581 63.200 -0.004 0.000 1.046 208 S HN 0.359 nan 8.310 nan 0.000 0.506 209 P HA 0.017 nan 4.420 nan 0.000 0.263 209 P C -0.884 176.403 177.300 -0.022 0.000 1.168 209 P CA 0.507 63.595 63.100 -0.020 0.000 0.759 209 P CB 0.130 31.816 31.700 -0.023 0.000 0.782 210 I N 4.309 124.860 120.570 -0.031 0.000 2.312 210 I HA 0.204 4.391 4.170 0.028 0.000 0.291 210 I C 0.441 176.522 176.117 -0.059 0.000 1.031 210 I CA -0.001 61.278 61.300 -0.035 0.000 1.293 210 I CB 0.804 38.776 38.000 -0.046 0.000 1.403 210 I HN 0.083 nan 8.210 nan 0.000 0.484 211 V N 4.817 124.702 119.914 -0.048 0.000 2.962 211 V HA 0.784 4.921 4.120 0.028 0.000 0.313 211 V C -1.004 175.062 176.094 -0.047 0.000 1.099 211 V CA -0.672 61.590 62.300 -0.063 0.000 0.971 211 V CB 2.225 34.018 31.823 -0.050 0.000 1.028 211 V HN 0.594 nan 8.190 nan 0.000 0.430 212 K N 1.729 122.094 120.400 -0.058 0.000 2.426 212 K HA 0.877 5.213 4.320 0.028 0.000 0.251 212 K C -0.994 175.626 176.600 0.033 0.000 0.941 212 K CA -0.202 56.072 56.287 -0.022 0.000 0.808 212 K CB 2.357 34.828 32.500 -0.049 0.000 1.265 212 K HN 1.062 nan 8.250 nan 0.000 0.432 213 S N 1.591 117.347 115.700 0.093 0.000 2.570 213 S HA 0.806 5.293 4.470 0.028 0.000 0.270 213 S C -1.888 172.878 174.600 0.278 0.000 1.149 213 S CA -0.730 57.576 58.200 0.178 0.000 0.837 213 S CB 0.584 63.829 63.200 0.075 0.000 1.124 213 S HN 0.497 nan 8.310 nan 0.000 0.465 214 F N 0.639 120.641 119.950 0.086 0.000 2.668 214 F HA 0.668 5.213 4.527 0.030 0.000 0.309 214 F C -1.468 174.417 175.800 0.142 0.000 1.117 214 F CA -0.689 57.374 58.000 0.105 0.000 0.951 214 F CB 1.378 40.446 39.000 0.112 0.000 1.323 214 F HN 0.481 nan 8.300 nan 0.000 0.451 215 N N 2.956 121.540 118.700 -0.194 0.000 2.504 215 N HA 0.241 4.998 4.740 0.028 0.000 0.280 215 N C 0.516 175.968 175.510 -0.096 0.000 1.052 215 N CA -0.519 52.374 53.050 -0.261 0.000 0.887 215 N CB 2.123 40.530 38.487 -0.133 0.000 1.323 215 N HN 0.864 nan 8.380 nan 0.000 0.509 216 R N 1.736 122.183 120.500 -0.089 0.000 2.224 216 R HA -0.314 4.043 4.340 0.028 0.000 0.255 216 R C 1.467 177.832 176.300 0.108 0.000 1.130 216 R CA 2.184 58.371 56.100 0.144 0.000 0.957 216 R CB -0.135 30.233 30.300 0.113 0.000 0.907 216 R HN 0.545 nan 8.270 nan 0.000 0.446 217 N N 0.161 118.873 118.700 0.020 0.000 2.043 217 N HA -0.135 4.622 4.740 0.028 0.000 0.193 217 N C -0.297 175.237 175.510 0.040 0.000 1.037 217 N CA 1.761 54.823 53.050 0.020 0.000 0.851 217 N CB 0.161 38.639 38.487 -0.015 0.000 1.027 217 N HN 0.371 nan 8.380 nan 0.000 0.422 218 E N -0.994 119.224 120.200 0.031 0.000 2.378 218 E HA 0.406 4.773 4.350 0.028 0.000 0.283 218 E C -0.772 175.864 176.600 0.061 0.000 0.979 218 E CA -0.960 55.471 56.400 0.052 0.000 0.795 218 E CB 0.757 30.475 29.700 0.030 0.000 1.221 218 E HN 0.318 nan 8.360 nan 0.000 0.428 219 C N 0.000 119.362 119.300 0.104 0.000 2.653 219 C HA 0.000 4.477 4.460 0.028 0.000 0.325 219 C CA 0.000 59.101 59.018 0.138 0.000 1.963 219 C CB 0.000 27.910 27.740 0.283 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568