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 3loh_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQDIG GNLYWLQQGP DGTIKRLIYA DATA SEQUENCE TSSLDPGVPK RFSGSRSGSD YSLTISSLKS EDFVDYYcLQ YSSSPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RGEC 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 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 2.315 122.860 120.570 -0.042 0.000 2.752 2 I HA -0.097 4.073 4.170 -0.000 0.000 0.289 2 I C 0.914 177.014 176.117 -0.029 0.000 1.197 2 I CA 0.857 62.128 61.300 -0.048 0.000 1.432 2 I CB 0.472 38.418 38.000 -0.090 0.000 1.359 2 I HN 0.251 nan 8.210 nan 0.000 0.571 3 Q N 7.297 127.088 119.800 -0.015 0.000 2.321 3 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 3 Q C -1.412 174.593 176.000 0.008 0.000 1.032 3 Q CA -1.056 54.752 55.803 0.007 0.000 0.784 3 Q CB 2.061 30.811 28.738 0.021 0.000 1.264 3 Q HN 0.449 nan 8.270 nan 0.000 0.448 4 M N 3.459 123.068 119.600 0.015 0.000 2.105 4 M HA 0.197 4.677 4.480 -0.000 0.000 0.350 4 M C -0.497 175.836 176.300 0.056 0.000 1.308 4 M CA -0.092 55.217 55.300 0.015 0.000 1.108 4 M CB 0.747 33.337 32.600 -0.016 0.000 1.622 4 M HN 0.755 nan 8.290 nan 0.000 0.468 5 T N 1.707 116.298 114.554 0.062 0.000 2.891 5 T HA 0.450 4.799 4.350 -0.000 0.000 0.315 5 T C -0.035 174.730 174.700 0.107 0.000 1.054 5 T CA -0.841 61.307 62.100 0.080 0.000 0.958 5 T CB 0.234 69.143 68.868 0.068 0.000 1.008 5 T HN 0.673 nan 8.240 nan 0.000 0.521 6 Q N 2.595 122.472 119.800 0.129 0.000 2.325 6 Q HA 0.600 4.940 4.340 -0.000 0.000 0.262 6 Q C -0.968 175.129 176.000 0.162 0.000 0.968 6 Q CA -0.709 55.198 55.803 0.173 0.000 0.877 6 Q CB 1.212 30.076 28.738 0.211 0.000 1.253 6 Q HN 0.656 nan 8.270 nan 0.000 0.448 7 S N 3.460 119.256 115.700 0.159 0.000 2.568 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 7 S C -2.691 171.986 174.600 0.128 0.000 1.089 7 S CA -1.519 56.756 58.200 0.125 0.000 0.945 7 S CB 1.673 64.932 63.200 0.098 0.000 1.077 7 S HN 0.651 nan 8.310 nan 0.000 0.485 8 P HA 0.308 nan 4.420 nan 0.000 0.278 8 P C 0.687 178.042 177.300 0.090 0.000 1.258 8 P CA -0.661 62.490 63.100 0.086 0.000 0.811 8 P CB 1.120 32.863 31.700 0.073 0.000 1.063 9 S N 0.249 115.993 115.700 0.074 0.000 2.371 9 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 9 S C 1.112 175.743 174.600 0.053 0.000 1.029 9 S CA 0.850 59.090 58.200 0.067 0.000 0.978 9 S CB -0.840 62.391 63.200 0.052 0.000 0.833 9 S HN 0.737 nan 8.310 nan 0.000 0.466 10 S N 0.394 116.123 115.700 0.050 0.000 2.740 10 S HA 0.819 5.289 4.470 -0.000 0.000 0.300 10 S C -1.293 173.349 174.600 0.070 0.000 1.147 10 S CA -0.854 57.376 58.200 0.050 0.000 0.871 10 S CB 1.769 64.987 63.200 0.030 0.000 1.173 10 S HN 0.772 nan 8.310 nan 0.000 0.510 11 L N 1.163 122.441 121.223 0.092 0.000 3.111 11 L HA 0.436 4.776 4.340 -0.000 0.000 0.259 11 L C -1.328 175.640 176.870 0.164 0.000 0.946 11 L CA -0.063 54.844 54.840 0.111 0.000 1.119 11 L CB 1.145 43.264 42.059 0.101 0.000 1.698 11 L HN 0.903 nan 8.230 nan 0.000 0.540 12 S N 3.221 119.024 115.700 0.172 0.000 2.525 12 S HA 1.010 5.480 4.470 -0.000 0.000 0.278 12 S C 0.101 174.832 174.600 0.218 0.000 1.234 12 S CA -0.023 58.316 58.200 0.231 0.000 1.058 12 S CB 1.611 64.962 63.200 0.250 0.000 0.983 12 S HN 1.154 nan 8.310 nan 0.000 0.495 13 A N 2.262 125.266 122.820 0.307 0.000 2.569 13 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 13 A C -0.456 177.317 177.584 0.315 0.000 1.136 13 A CA -0.873 51.315 52.037 0.252 0.000 0.710 13 A CB 1.271 20.384 19.000 0.188 0.000 1.303 13 A HN 0.707 nan 8.150 nan 0.000 0.413 14 S N -0.415 115.412 115.700 0.211 0.000 2.704 14 S HA 0.602 5.071 4.470 -0.000 0.000 0.305 14 S C -0.250 174.478 174.600 0.213 0.000 1.107 14 S CA -0.718 57.578 58.200 0.162 0.000 0.993 14 S CB 1.042 64.279 63.200 0.061 0.000 1.110 14 S HN 0.622 nan 8.310 nan 0.000 0.534 15 L N 2.227 123.548 121.223 0.165 0.000 2.700 15 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 15 L C 1.409 178.329 176.870 0.083 0.000 1.176 15 L CA 0.985 55.921 54.840 0.159 0.000 0.961 15 L CB -0.735 41.377 42.059 0.088 0.000 1.249 15 L HN 1.208 nan 8.230 nan 0.000 0.487 16 G N 2.509 111.344 108.800 0.058 0.000 2.213 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 16 G C 0.286 175.176 174.900 -0.017 0.000 0.992 16 G CA 0.057 45.159 45.100 0.003 0.000 0.632 16 G HN 0.616 nan 8.290 nan 0.000 0.511 17 E N 1.561 121.764 120.200 0.005 0.000 2.415 17 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 17 E C 1.150 177.719 176.600 -0.051 0.000 0.995 17 E CA -0.390 56.005 56.400 -0.008 0.000 0.915 17 E CB 0.298 30.014 29.700 0.027 0.000 0.951 17 E HN 0.632 nan 8.360 nan 0.000 0.449 18 R N 2.686 123.151 120.500 -0.059 0.000 2.641 18 R HA 0.372 4.712 4.340 -0.000 0.000 0.269 18 R C -0.998 175.255 176.300 -0.079 0.000 1.074 18 R CA -0.567 55.480 56.100 -0.089 0.000 1.133 18 R CB 1.193 31.445 30.300 -0.079 0.000 1.029 18 R HN 0.306 nan 8.270 nan 0.000 0.488 19 V N 1.211 121.060 119.914 -0.107 0.000 3.204 19 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 19 V C -1.595 174.434 176.094 -0.109 0.000 1.328 19 V CA -0.517 61.731 62.300 -0.086 0.000 1.035 19 V CB 2.932 34.708 31.823 -0.078 0.000 1.095 19 V HN 0.967 nan 8.190 nan 0.000 0.442 20 S N 5.019 120.672 115.700 -0.078 0.000 2.736 20 S HA 0.619 5.089 4.470 -0.000 0.000 0.285 20 S C -0.879 173.682 174.600 -0.064 0.000 1.163 20 S CA -0.505 57.635 58.200 -0.100 0.000 1.025 20 S CB 1.177 64.324 63.200 -0.089 0.000 1.030 20 S HN 0.687 nan 8.310 nan 0.000 0.486 21 L N 3.349 124.508 121.223 -0.107 0.000 2.397 21 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 21 L C 1.036 177.907 176.870 0.002 0.000 1.148 21 L CA -0.353 54.472 54.840 -0.024 0.000 0.825 21 L CB 0.519 42.555 42.059 -0.039 0.000 1.117 21 L HN 0.655 nan 8.230 nan 0.000 0.456 22 T N -0.971 113.678 114.554 0.158 0.000 2.910 22 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 22 T C -0.685 174.241 174.700 0.377 0.000 1.050 22 T CA -0.747 61.490 62.100 0.228 0.000 1.011 22 T CB 1.976 70.929 68.868 0.143 0.000 1.195 22 T HN 0.679 nan 8.240 nan 0.000 0.540 23 c N 1.902 120.723 118.600 0.369 0.000 3.199 23 c HA 0.520 5.090 4.570 -0.000 0.000 0.376 23 c C -0.248 173.986 174.090 0.240 0.000 1.023 23 c CA -0.621 55.891 56.329 0.305 0.000 1.304 23 c CB -0.576 42.125 42.510 0.318 0.000 1.676 23 c HN 1.106 nan 8.230 nan 0.000 0.553 24 R N 2.957 123.561 120.500 0.174 0.000 2.441 24 R HA 0.630 4.970 4.340 -0.000 0.000 0.284 24 R C 1.130 177.500 176.300 0.116 0.000 1.070 24 R CA 0.681 56.876 56.100 0.157 0.000 1.047 24 R CB 1.350 31.716 30.300 0.110 0.000 1.016 24 R HN 0.851 nan 8.270 nan 0.000 0.477 25 A N 2.543 125.444 122.820 0.134 0.000 3.154 25 A HA 0.078 4.398 4.320 -0.000 0.000 0.157 25 A C 0.228 177.828 177.584 0.027 0.000 0.966 25 A CA 1.214 53.292 52.037 0.067 0.000 1.076 25 A CB -0.390 18.671 19.000 0.101 0.000 0.868 25 A HN 0.672 nan 8.150 nan 0.000 0.549 26 S N -3.885 111.826 115.700 0.019 0.000 2.707 26 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 26 S C -1.683 172.918 174.600 0.001 0.000 1.031 26 S CA -0.533 57.672 58.200 0.008 0.000 0.866 26 S CB 0.030 63.226 63.200 -0.006 0.000 1.114 26 S HN 0.553 nan 8.310 nan 0.000 0.465 27 Q N 1.794 121.594 119.800 -0.001 0.000 2.457 27 Q HA 0.153 4.493 4.340 -0.000 0.000 0.285 27 Q C -1.179 174.810 176.000 -0.019 0.000 1.275 27 Q CA 1.172 56.971 55.803 -0.007 0.000 0.992 27 Q CB -0.440 28.295 28.738 -0.006 0.000 1.334 27 Q HN 0.412 nan 8.270 nan 0.000 0.460 28 D N 1.023 121.410 120.400 -0.021 0.000 2.991 28 D HA -0.058 4.582 4.640 -0.000 0.000 0.135 28 D C -1.154 175.128 176.300 -0.031 0.000 0.838 28 D CA -0.238 53.739 54.000 -0.038 0.000 1.325 28 D CB 0.115 40.879 40.800 -0.060 0.000 5.251 28 D HN 0.524 nan 8.370 nan 0.000 0.705 29 I N 1.094 121.646 120.570 -0.030 0.000 2.337 29 I HA 0.439 4.608 4.170 -0.000 0.000 0.291 29 I C 1.566 177.647 176.117 -0.059 0.000 1.046 29 I CA 0.212 61.512 61.300 -0.001 0.000 1.324 29 I CB 0.849 38.857 38.000 0.014 0.000 1.409 29 I HN 0.529 nan 8.210 nan 0.000 0.494 30 G N 5.252 113.995 108.800 -0.095 0.000 2.649 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 30 G C 1.225 175.979 174.900 -0.243 0.000 1.189 30 G CA 1.341 46.278 45.100 -0.271 0.000 0.777 30 G HN 1.491 nan 8.290 nan 0.000 0.602 31 G N 0.180 108.932 108.800 -0.081 0.000 3.329 31 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 31 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 31 G C 0.292 175.130 174.900 -0.105 0.000 1.358 31 G CA 0.790 45.842 45.100 -0.081 0.000 0.856 31 G HN 1.502 nan 8.290 nan 0.000 0.551 32 N N -0.086 118.404 118.700 -0.350 0.000 2.519 32 N HA 0.574 5.313 4.740 -0.000 0.000 0.291 32 N C -0.938 174.171 175.510 -0.668 0.000 1.107 32 N CA -0.375 52.408 53.050 -0.446 0.000 0.904 32 N CB 2.697 40.833 38.487 -0.584 0.000 1.500 32 N HN 0.990 nan 8.380 nan 0.000 0.510 33 L N 0.186 121.232 121.223 -0.295 0.000 2.376 33 L HA 0.712 5.051 4.340 -0.000 0.000 0.258 33 L C -1.790 175.010 176.870 -0.117 0.000 1.013 33 L CA -0.611 54.087 54.840 -0.237 0.000 0.822 33 L CB 1.743 43.496 42.059 -0.509 0.000 1.388 33 L HN 0.417 nan 8.230 nan 0.000 0.413 34 Y N 0.478 120.763 120.300 -0.026 0.000 2.496 34 Y HA 0.601 5.151 4.550 -0.000 0.000 0.331 34 Y C -1.077 174.681 175.900 -0.236 0.000 1.140 34 Y CA -0.004 58.080 58.100 -0.026 0.000 1.166 34 Y CB 1.568 40.005 38.460 -0.038 0.000 1.249 34 Y HN 0.552 nan 8.280 nan 0.000 0.479 35 W N 2.700 124.157 121.300 0.261 0.000 2.656 35 W HA 0.728 5.388 4.660 -0.000 0.000 0.327 35 W C -1.557 175.052 176.519 0.151 0.000 1.041 35 W CA -0.489 56.957 57.345 0.169 0.000 1.229 35 W CB 1.414 30.923 29.460 0.081 0.000 1.397 35 W HN 0.144 nan 8.180 nan 0.000 0.479 36 L N 3.017 124.494 121.223 0.423 0.000 2.376 36 L HA 0.364 4.703 4.340 -0.000 0.000 0.275 36 L C -0.117 177.022 176.870 0.449 0.000 0.987 36 L CA -0.955 54.092 54.840 0.346 0.000 0.828 36 L CB 1.850 44.106 42.059 0.329 0.000 1.249 36 L HN 0.389 nan 8.230 nan 0.000 0.409 37 Q N 2.931 122.956 119.800 0.376 0.000 2.279 37 Q HA 0.234 4.574 4.340 -0.000 0.000 0.256 37 Q C -0.034 176.099 176.000 0.222 0.000 0.937 37 Q CA -0.224 55.849 55.803 0.450 0.000 0.933 37 Q CB 1.919 30.913 28.738 0.427 0.000 1.189 37 Q HN 0.633 nan 8.270 nan 0.000 0.417 38 Q N 3.319 123.190 119.800 0.119 0.000 2.823 38 Q HA 0.567 4.907 4.340 -0.000 0.000 0.426 38 Q C -0.435 175.596 176.000 0.052 0.000 1.118 38 Q CA 0.757 56.623 55.803 0.105 0.000 0.461 38 Q CB 0.391 29.205 28.738 0.127 0.000 5.137 38 Q HN 0.842 nan 8.270 nan 0.000 0.311 39 G N -1.517 107.299 108.800 0.026 0.000 2.368 39 G HA2 0.302 4.262 3.960 -0.000 0.000 0.293 39 G HA3 0.302 4.262 3.960 -0.000 0.000 0.293 39 G C -2.645 172.268 174.900 0.022 0.000 1.467 39 G CA -0.510 44.605 45.100 0.025 0.000 0.804 39 G HN 0.374 nan 8.290 nan 0.000 0.535 40 P HA 0.078 nan 4.420 nan 0.000 0.213 40 P C 1.295 178.610 177.300 0.025 0.000 1.169 40 P CA 1.239 64.355 63.100 0.027 0.000 0.885 40 P CB 0.227 31.944 31.700 0.028 0.000 0.779 41 D N -0.828 119.586 120.400 0.024 0.000 2.339 41 D HA -0.232 4.407 4.640 -0.000 0.000 0.189 41 D C 1.606 177.918 176.300 0.019 0.000 1.022 41 D CA 2.867 56.880 54.000 0.021 0.000 0.884 41 D CB -0.780 40.033 40.800 0.021 0.000 0.916 41 D HN 0.327 nan 8.370 nan 0.000 0.453 42 G N -2.330 106.485 108.800 0.024 0.000 2.799 42 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.200 42 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.200 42 G C 0.475 175.390 174.900 0.024 0.000 1.206 42 G CA 0.616 45.729 45.100 0.021 0.000 0.827 42 G HN 0.756 nan 8.290 nan 0.000 0.511 43 T N 1.117 115.683 114.554 0.019 0.000 2.848 43 T HA 0.359 4.709 4.350 -0.000 0.000 0.340 43 T C 0.604 175.326 174.700 0.036 0.000 1.091 43 T CA 0.841 62.952 62.100 0.018 0.000 1.123 43 T CB 0.864 69.742 68.868 0.016 0.000 1.042 43 T HN 1.651 nan 8.240 nan 0.000 0.544 44 I N -2.474 118.117 120.570 0.034 0.000 2.647 44 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 44 I C -0.847 175.297 176.117 0.045 0.000 1.078 44 I CA -1.514 59.824 61.300 0.063 0.000 1.048 44 I CB 2.277 40.332 38.000 0.093 0.000 1.239 44 I HN 0.516 nan 8.210 nan 0.000 0.421 45 K N 3.898 124.335 120.400 0.063 0.000 2.166 45 K HA 0.488 4.808 4.320 -0.000 0.000 0.245 45 K C -0.510 176.119 176.600 0.049 0.000 0.967 45 K CA -0.984 55.324 56.287 0.034 0.000 0.863 45 K CB 1.771 34.282 32.500 0.019 0.000 1.107 45 K HN 0.478 nan 8.250 nan 0.000 0.436 46 R N 3.246 123.755 120.500 0.016 0.000 2.287 46 R HA 0.083 4.423 4.340 -0.000 0.000 0.327 46 R C 0.527 176.871 176.300 0.075 0.000 1.109 46 R CA -0.194 55.930 56.100 0.039 0.000 1.013 46 R CB 0.287 30.564 30.300 -0.039 0.000 1.126 46 R HN 0.540 nan 8.270 nan 0.000 0.503 47 L N 4.893 126.170 121.223 0.090 0.000 1.994 47 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 47 L C 1.038 177.948 176.870 0.067 0.000 1.071 47 L CA 1.846 56.671 54.840 -0.025 0.000 0.745 47 L CB -0.241 41.743 42.059 -0.124 0.000 0.892 47 L HN 0.667 nan 8.230 nan 0.000 0.431 48 I N -5.026 115.685 120.570 0.234 0.000 3.102 48 I HA 0.457 4.627 4.170 -0.000 0.000 0.310 48 I C -0.616 175.771 176.117 0.449 0.000 1.246 48 I CA -1.097 60.375 61.300 0.287 0.000 0.979 48 I CB 2.012 40.118 38.000 0.177 0.000 1.267 48 I HN 0.053 nan 8.210 nan 0.000 0.451 49 Y N 2.628 123.055 120.300 0.212 0.000 3.072 49 Y HA 0.849 5.399 4.550 -0.000 0.000 0.314 49 Y C 0.872 176.841 175.900 0.116 0.000 1.446 49 Y CA -1.633 56.564 58.100 0.162 0.000 1.055 49 Y CB -0.511 38.037 38.460 0.148 0.000 1.365 49 Y HN 1.034 nan 8.280 nan 0.000 0.657 50 A N 1.110 124.043 122.820 0.188 0.000 2.089 50 A HA -0.148 4.172 4.320 -0.000 0.000 0.265 50 A C 1.587 179.189 177.584 0.030 0.000 1.315 50 A CA 2.998 55.096 52.037 0.103 0.000 0.768 50 A CB -2.391 16.643 19.000 0.057 0.000 1.112 50 A HN 2.281 nan 8.150 nan 0.000 0.336 51 T N -3.555 111.064 114.554 0.108 0.000 10.032 51 T HA -0.435 3.914 4.350 -0.000 0.000 0.416 51 T C 1.747 176.579 174.700 0.220 0.000 1.463 51 T CA 3.380 65.617 62.100 0.228 0.000 2.454 51 T CB -1.903 67.161 68.868 0.326 0.000 2.943 51 T HN 2.551 nan 8.240 nan 0.000 1.158 52 S N 0.033 115.774 115.700 0.068 0.000 2.917 52 S HA 0.377 4.846 4.470 -0.000 0.000 0.269 52 S C 0.744 175.303 174.600 -0.069 0.000 1.072 52 S CA 0.763 58.972 58.200 0.014 0.000 0.967 52 S CB 0.364 63.559 63.200 -0.008 0.000 0.906 52 S HN 1.692 nan 8.310 nan 0.000 0.463 53 S N 1.650 117.223 115.700 -0.212 0.000 2.592 53 S HA 0.666 5.135 4.470 -0.000 0.000 0.271 53 S C -0.568 173.817 174.600 -0.358 0.000 1.326 53 S CA -0.629 57.368 58.200 -0.338 0.000 1.024 53 S CB 1.049 63.928 63.200 -0.534 0.000 0.921 53 S HN 0.592 nan 8.310 nan 0.000 0.527 54 L N 1.841 122.982 121.223 -0.136 0.000 2.342 54 L HA 0.473 4.812 4.340 -0.000 0.000 0.276 54 L C -0.572 176.403 176.870 0.175 0.000 0.997 54 L CA -0.586 54.276 54.840 0.036 0.000 0.838 54 L CB 1.290 43.368 42.059 0.032 0.000 1.224 54 L HN 0.814 nan 8.230 nan 0.000 0.416 55 D N 5.992 126.556 120.400 0.273 0.000 2.478 55 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 55 D C -2.261 174.110 176.300 0.117 0.000 1.154 55 D CA -0.022 54.124 54.000 0.245 0.000 0.874 55 D CB 0.762 41.656 40.800 0.157 0.000 1.198 55 D HN 0.294 nan 8.370 nan 0.000 0.455 56 P HA 0.161 nan 4.420 nan 0.000 0.268 56 P C 0.539 177.859 177.300 0.033 0.000 1.204 56 P CA 0.140 63.274 63.100 0.056 0.000 0.768 56 P CB 1.218 32.943 31.700 0.041 0.000 0.842 57 G N 1.308 110.127 108.800 0.030 0.000 3.102 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.200 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.200 57 G C -0.117 174.796 174.900 0.020 0.000 1.685 57 G CA -0.134 44.978 45.100 0.020 0.000 1.299 57 G HN 0.532 nan 8.290 nan 0.000 0.576 58 V N 4.343 124.251 119.914 -0.009 0.000 2.872 58 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 58 V C -1.189 174.952 176.094 0.078 0.000 1.166 58 V CA 0.551 62.830 62.300 -0.035 0.000 1.298 58 V CB 0.373 32.133 31.823 -0.105 0.000 0.894 58 V HN 0.504 nan 8.190 nan 0.000 0.509 59 P HA 0.277 nan 4.420 nan 0.000 0.278 59 P C 0.395 177.801 177.300 0.177 0.000 1.258 59 P CA -0.917 62.296 63.100 0.187 0.000 0.811 59 P CB 0.613 32.441 31.700 0.212 0.000 1.063 60 K N 1.844 122.299 120.400 0.091 0.000 2.218 60 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 60 K C 1.912 178.527 176.600 0.026 0.000 1.046 60 K CA 1.468 57.786 56.287 0.052 0.000 0.933 60 K CB -0.405 32.108 32.500 0.022 0.000 0.728 60 K HN 0.143 nan 8.250 nan 0.000 0.454 61 R N 0.016 120.515 120.500 -0.000 0.000 2.140 61 R HA -0.165 4.175 4.340 -0.000 0.000 0.250 61 R C 0.022 176.150 176.300 -0.287 0.000 1.150 61 R CA 1.372 57.374 56.100 -0.163 0.000 0.966 61 R CB -0.276 29.890 30.300 -0.223 0.000 0.869 61 R HN 0.252 nan 8.270 nan 0.000 0.445 62 F N -0.475 119.429 119.950 -0.077 0.000 2.291 62 F HA 0.272 4.799 4.527 -0.000 0.000 0.305 62 F C 0.759 176.495 175.800 -0.107 0.000 1.171 62 F CA 0.677 58.608 58.000 -0.115 0.000 1.090 62 F CB 1.261 40.197 39.000 -0.107 0.000 1.436 62 F HN 0.253 nan 8.300 nan 0.000 0.509 63 S N -1.170 114.592 115.700 0.102 0.000 2.664 63 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 63 S C -0.950 173.605 174.600 -0.075 0.000 0.950 63 S CA -0.731 57.468 58.200 -0.001 0.000 1.008 63 S CB 0.439 63.616 63.200 -0.037 0.000 1.279 63 S HN 1.653 nan 8.310 nan 0.000 0.462 64 G N -0.462 108.293 108.800 -0.075 0.000 2.473 64 G HA2 0.660 4.620 3.960 -0.000 0.000 0.298 64 G HA3 0.660 4.620 3.960 -0.000 0.000 0.298 64 G C -1.091 173.795 174.900 -0.022 0.000 1.575 64 G CA 0.315 45.346 45.100 -0.114 0.000 0.846 64 G HN 1.439 nan 8.290 nan 0.000 0.585 65 S N -1.300 114.395 115.700 -0.008 0.000 2.656 65 S HA 0.869 5.338 4.470 -0.000 0.000 0.273 65 S C -0.433 174.168 174.600 0.001 0.000 1.168 65 S CA -0.644 57.561 58.200 0.008 0.000 0.817 65 S CB 1.807 64.990 63.200 -0.028 0.000 1.146 65 S HN 1.278 nan 8.310 nan 0.000 0.475 66 R N -0.060 120.395 120.500 -0.076 0.000 2.873 66 R HA 0.826 5.166 4.340 -0.000 0.000 0.264 66 R C -0.965 175.205 176.300 -0.218 0.000 1.026 66 R CA -0.542 55.409 56.100 -0.248 0.000 1.002 66 R CB 1.531 31.476 30.300 -0.592 0.000 1.174 66 R HN 0.407 nan 8.270 nan 0.000 0.488 67 S N 1.630 117.176 115.700 -0.256 0.000 2.112 67 S HA 0.364 4.833 4.470 -0.000 0.000 0.151 67 S C -0.193 174.295 174.600 -0.187 0.000 1.723 67 S CA -0.065 58.035 58.200 -0.168 0.000 1.263 67 S CB -0.163 62.980 63.200 -0.096 0.000 1.194 67 S HN 1.326 nan 8.310 nan 0.000 0.419 68 G N 2.217 110.883 108.800 -0.223 0.000 2.256 68 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 68 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 68 G C 0.570 175.395 174.900 -0.124 0.000 0.485 68 G CA 0.661 45.663 45.100 -0.164 0.000 1.003 68 G HN 1.686 nan 8.290 nan 0.000 0.360 69 S N 0.346 115.974 115.700 -0.120 0.000 2.691 69 S HA -0.208 4.261 4.470 -0.000 0.000 0.262 69 S C 0.499 175.146 174.600 0.079 0.000 1.284 69 S CA 1.714 59.948 58.200 0.057 0.000 1.372 69 S CB -0.748 62.478 63.200 0.044 0.000 1.693 69 S HN 0.951 nan 8.310 nan 0.000 0.647 70 D N 0.932 121.290 120.400 -0.070 0.000 2.458 70 D HA 0.454 5.094 4.640 -0.000 0.000 0.258 70 D C -0.278 176.001 176.300 -0.036 0.000 1.134 70 D CA -0.118 53.892 54.000 0.017 0.000 0.915 70 D CB 0.252 41.048 40.800 -0.005 0.000 1.028 70 D HN 0.422 nan 8.370 nan 0.000 0.508 71 Y N 0.532 120.906 120.300 0.123 0.000 2.334 71 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 71 Y C 1.214 177.283 175.900 0.282 0.000 1.308 71 Y CA -0.426 57.793 58.100 0.199 0.000 1.389 71 Y CB 1.229 39.833 38.460 0.240 0.000 1.328 71 Y HN 0.141 nan 8.280 nan 0.000 0.532 72 S N 0.799 116.752 115.700 0.422 0.000 2.556 72 S HA 0.433 4.902 4.470 -0.000 0.000 0.280 72 S C -1.802 172.605 174.600 -0.322 0.000 1.141 72 S CA -0.978 57.294 58.200 0.121 0.000 0.883 72 S CB 0.954 64.168 63.200 0.023 0.000 1.103 72 S HN 0.597 nan 8.310 nan 0.000 0.453 73 L N 2.058 122.699 121.223 -0.970 0.000 2.357 73 L HA 0.824 5.164 4.340 -0.000 0.000 0.273 73 L C -0.487 176.077 176.870 -0.509 0.000 1.080 73 L CA 0.504 54.710 54.840 -1.056 0.000 0.803 73 L CB 1.669 42.801 42.059 -1.546 0.000 1.174 73 L HN 0.983 nan 8.230 nan 0.000 0.443 74 T N 5.082 119.425 114.554 -0.353 0.000 3.066 74 T HA 0.472 4.822 4.350 -0.000 0.000 0.318 74 T C -0.387 174.155 174.700 -0.263 0.000 0.979 74 T CA -0.225 61.726 62.100 -0.249 0.000 1.025 74 T CB 0.346 69.107 68.868 -0.177 0.000 1.002 74 T HN 0.358 nan 8.240 nan 0.000 0.453 75 I N 2.913 123.297 120.570 -0.310 0.000 2.325 75 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 75 I C 0.599 176.530 176.117 -0.310 0.000 1.019 75 I CA -0.566 60.471 61.300 -0.438 0.000 1.302 75 I CB 1.154 38.837 38.000 -0.528 0.000 1.401 75 I HN 0.609 nan 8.210 nan 0.000 0.485 76 S N 4.560 120.084 115.700 -0.292 0.000 3.965 76 S HA 0.356 4.826 4.470 -0.000 0.000 0.195 76 S C 0.086 174.583 174.600 -0.171 0.000 1.449 76 S CA -0.528 57.559 58.200 -0.187 0.000 0.965 76 S CB -0.146 62.967 63.200 -0.144 0.000 1.459 76 S HN 0.824 nan 8.310 nan 0.000 0.476 77 S N 1.454 117.053 115.700 -0.168 0.000 2.692 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.857 77 S C -0.482 174.006 174.600 -0.187 0.000 0.784 77 S CA -0.841 57.277 58.200 -0.136 0.000 1.577 77 S CB -1.632 61.507 63.200 -0.101 0.000 1.136 77 S HN 0.604 nan 8.310 nan 0.000 0.267 78 L N 4.441 125.565 121.223 -0.165 0.000 2.456 78 L HA 0.645 4.985 4.340 -0.000 0.000 0.257 78 L C 0.851 177.669 176.870 -0.086 0.000 1.162 78 L CA -0.720 53.988 54.840 -0.221 0.000 0.808 78 L CB 0.595 42.434 42.059 -0.367 0.000 1.136 78 L HN 0.593 nan 8.230 nan 0.000 0.466 79 K N -0.262 120.103 120.400 -0.059 0.000 2.385 79 K HA 0.256 4.576 4.320 -0.000 0.000 0.248 79 K C 0.823 177.533 176.600 0.184 0.000 0.955 79 K CA -0.237 56.085 56.287 0.058 0.000 0.816 79 K CB 2.055 34.576 32.500 0.036 0.000 1.250 79 K HN 0.729 nan 8.250 nan 0.000 0.434 80 S N 1.558 117.390 115.700 0.222 0.000 2.406 80 S HA -0.303 4.166 4.470 -0.000 0.000 0.242 80 S C 1.218 176.018 174.600 0.334 0.000 1.079 80 S CA 2.263 60.628 58.200 0.275 0.000 1.133 80 S CB -0.517 62.758 63.200 0.125 0.000 1.005 80 S HN 0.735 nan 8.310 nan 0.000 0.443 81 E N 1.424 121.746 120.200 0.204 0.000 2.409 81 E HA -0.010 4.339 4.350 -0.000 0.000 0.198 81 E C 1.027 177.743 176.600 0.193 0.000 1.024 81 E CA 0.901 57.407 56.400 0.176 0.000 0.861 81 E CB -0.256 29.524 29.700 0.134 0.000 0.788 81 E HN 0.545 nan 8.360 nan 0.000 0.521 82 D N 0.035 120.533 120.400 0.163 0.000 2.349 82 D HA -0.000 4.640 4.640 -0.000 0.000 0.215 82 D C -0.487 175.790 176.300 -0.038 0.000 1.016 82 D CA 0.279 54.336 54.000 0.094 0.000 0.870 82 D CB 0.043 40.813 40.800 -0.050 0.000 0.917 82 D HN 0.123 nan 8.370 nan 0.000 0.524 83 F N 0.927 120.918 119.950 0.068 0.000 2.405 83 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 83 F C 0.706 176.469 175.800 -0.062 0.000 1.151 83 F CA -0.356 57.653 58.000 0.015 0.000 1.161 83 F CB 0.373 39.389 39.000 0.027 0.000 1.245 83 F HN -0.356 nan 8.300 nan 0.000 0.545 84 V N 0.634 120.475 119.914 -0.122 0.000 3.089 84 V HA 0.367 4.486 4.120 -0.000 0.000 0.312 84 V C -1.067 174.761 176.094 -0.444 0.000 1.433 84 V CA -1.162 60.990 62.300 -0.246 0.000 1.025 84 V CB 2.035 33.686 31.823 -0.288 0.000 1.077 84 V HN 0.190 nan 8.190 nan 0.000 0.478 85 D N 0.231 120.373 120.400 -0.430 0.000 2.210 85 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 85 D C -1.325 174.581 176.300 -0.658 0.000 1.078 85 D CA 0.329 54.029 54.000 -0.499 0.000 0.875 85 D CB 0.892 41.465 40.800 -0.378 0.000 1.175 85 D HN 0.470 nan 8.370 nan 0.000 0.440 86 Y N 1.274 121.420 120.300 -0.257 0.000 2.331 86 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 86 Y C -0.665 175.184 175.900 -0.086 0.000 0.960 86 Y CA -1.088 56.982 58.100 -0.050 0.000 1.130 86 Y CB 1.093 39.632 38.460 0.133 0.000 1.164 86 Y HN 0.267 nan 8.280 nan 0.000 0.458 87 Y N 2.009 122.569 120.300 0.433 0.000 2.446 87 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 87 Y C 0.131 176.152 175.900 0.203 0.000 1.055 87 Y CA -1.518 56.771 58.100 0.315 0.000 1.101 87 Y CB 1.429 40.055 38.460 0.278 0.000 1.221 87 Y HN 0.666 nan 8.280 nan 0.000 0.460 88 c N 4.101 122.763 118.600 0.102 0.000 2.355 88 c HA 0.845 5.415 4.570 -0.000 0.000 0.332 88 c C -0.960 172.958 174.090 -0.286 0.000 1.255 88 c CA -0.878 55.146 56.329 -0.508 0.000 1.792 88 c CB 0.149 42.064 42.510 -0.992 0.000 2.300 88 c HN 0.797 nan 8.230 nan 0.000 0.515 89 L N 5.377 126.388 121.223 -0.352 0.000 2.401 89 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 89 L C -0.091 176.683 176.870 -0.160 0.000 1.004 89 L CA 0.002 54.607 54.840 -0.392 0.000 0.881 89 L CB 1.051 42.839 42.059 -0.451 0.000 1.219 89 L HN 0.952 nan 8.230 nan 0.000 0.441 90 Q N 4.208 123.870 119.800 -0.231 0.000 2.281 90 Q HA 0.027 4.366 4.340 -0.000 0.000 0.267 90 Q C -1.302 174.629 176.000 -0.114 0.000 1.053 90 Q CA -0.022 55.654 55.803 -0.213 0.000 0.905 90 Q CB 0.538 29.113 28.738 -0.271 0.000 1.195 90 Q HN 0.705 nan 8.270 nan 0.000 0.398 91 Y N 2.458 122.584 120.300 -0.290 0.000 2.839 91 Y HA 0.388 4.938 4.550 -0.000 0.000 0.361 91 Y C 0.700 176.271 175.900 -0.549 0.000 1.008 91 Y CA -0.556 57.281 58.100 -0.439 0.000 1.534 91 Y CB 0.021 38.485 38.460 0.007 0.000 1.395 91 Y HN 0.461 nan 8.280 nan 0.000 0.534 92 S N 0.631 115.968 115.700 -0.605 0.000 2.339 92 S HA 0.109 4.578 4.470 -0.000 0.000 0.189 92 S C 0.839 175.170 174.600 -0.448 0.000 0.966 92 S CA 0.471 58.368 58.200 -0.504 0.000 0.925 92 S CB -0.726 62.239 63.200 -0.392 0.000 0.890 92 S HN 0.566 nan 8.310 nan 0.000 0.539 93 S N 0.922 116.405 115.700 -0.363 0.000 2.528 93 S HA 0.371 4.841 4.470 -0.000 0.000 0.277 93 S C 0.990 175.396 174.600 -0.324 0.000 1.297 93 S CA 0.610 58.641 58.200 -0.282 0.000 1.052 93 S CB 0.317 63.407 63.200 -0.183 0.000 0.917 93 S HN 0.730 nan 8.310 nan 0.000 0.492 94 S N 4.007 119.568 115.700 -0.233 0.000 2.443 94 S HA -0.203 4.267 4.470 -0.000 0.000 0.501 94 S C -1.992 172.553 174.600 -0.092 0.000 1.004 94 S CA 2.000 60.126 58.200 -0.124 0.000 3.025 94 S CB -2.222 60.950 63.200 -0.047 0.000 2.164 94 S HN 0.838 nan 8.310 nan 0.000 0.526 95 P HA 0.371 nan 4.420 nan 0.000 0.297 95 P C -1.170 176.175 177.300 0.076 0.000 1.342 95 P CA -0.415 62.736 63.100 0.084 0.000 0.801 95 P CB 0.109 31.848 31.700 0.065 0.000 0.920 96 W N 2.924 124.237 121.300 0.023 0.000 2.308 96 W HA 0.293 4.953 4.660 -0.000 0.000 0.324 96 W C 0.738 177.260 176.519 0.007 0.000 1.387 96 W CA 0.236 57.574 57.345 -0.011 0.000 1.250 96 W CB -0.292 29.164 29.460 -0.007 0.000 1.257 96 W HN 0.256 nan 8.180 nan 0.000 0.554 97 T N 0.658 115.259 114.554 0.078 0.000 2.950 97 T HA 0.811 5.161 4.350 -0.000 0.000 0.288 97 T C -0.621 174.056 174.700 -0.038 0.000 1.035 97 T CA -0.817 61.353 62.100 0.116 0.000 1.028 97 T CB 1.634 70.535 68.868 0.054 0.000 1.109 97 T HN 0.202 nan 8.240 nan 0.000 0.514 98 F N -1.020 118.947 119.950 0.029 0.000 2.814 98 F HA 0.760 5.287 4.527 -0.000 0.000 0.353 98 F C 0.897 176.712 175.800 0.025 0.000 1.177 98 F CA -1.149 56.862 58.000 0.018 0.000 1.036 98 F CB 1.510 40.509 39.000 -0.001 0.000 1.455 98 F HN 0.918 nan 8.300 nan 0.000 0.520 99 G N -0.779 108.202 108.800 0.302 0.000 2.511 99 G HA2 0.441 4.400 3.960 -0.000 0.000 0.318 99 G HA3 0.441 4.400 3.960 -0.000 0.000 0.318 99 G C 0.627 175.698 174.900 0.286 0.000 1.210 99 G CA -0.303 44.932 45.100 0.225 0.000 0.969 99 G HN 0.884 nan 8.290 nan 0.000 0.484 100 G N -0.636 108.293 108.800 0.214 0.000 2.507 100 G HA2 0.363 4.323 3.960 -0.000 0.000 0.221 100 G HA3 0.363 4.323 3.960 -0.000 0.000 0.221 100 G C 1.079 176.161 174.900 0.303 0.000 1.119 100 G CA 1.235 46.457 45.100 0.203 0.000 0.751 100 G HN 2.152 nan 8.290 nan 0.000 0.574 101 G N -2.167 106.815 108.800 0.305 0.000 3.233 101 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 101 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 101 G C -0.499 174.423 174.900 0.037 0.000 1.153 101 G CA -0.308 44.879 45.100 0.146 0.000 0.853 101 G HN 0.536 nan 8.290 nan 0.000 0.582 102 T N 2.133 116.689 114.554 0.003 0.000 2.875 102 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 102 T C 0.262 174.933 174.700 -0.047 0.000 0.995 102 T CA -0.191 61.938 62.100 0.048 0.000 1.060 102 T CB 1.353 70.314 68.868 0.155 0.000 0.967 102 T HN 0.559 nan 8.240 nan 0.000 0.476 103 K N 2.716 123.110 120.400 -0.010 0.000 2.616 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.241 103 K C -1.285 175.344 176.600 0.049 0.000 0.961 103 K CA -0.648 55.620 56.287 -0.032 0.000 0.942 103 K CB 0.849 33.333 32.500 -0.028 0.000 1.153 103 K HN 0.224 nan 8.250 nan 0.000 0.452 104 L N 3.441 124.704 121.223 0.067 0.000 2.361 104 L HA 0.166 4.506 4.340 -0.000 0.000 0.278 104 L C 0.259 177.350 176.870 0.369 0.000 1.113 104 L CA 0.130 55.100 54.840 0.216 0.000 0.849 104 L CB 0.139 42.285 42.059 0.146 0.000 1.155 104 L HN 0.567 nan 8.230 nan 0.000 0.452 105 E N 3.836 124.248 120.200 0.354 0.000 2.183 105 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 105 E C -0.575 176.102 176.600 0.128 0.000 0.919 105 E CA -0.733 55.823 56.400 0.260 0.000 0.781 105 E CB 1.231 31.097 29.700 0.276 0.000 1.140 105 E HN 0.387 nan 8.360 nan 0.000 0.402 106 I N 3.024 123.405 120.570 -0.315 0.000 2.752 106 I HA -0.067 4.102 4.170 -0.000 0.000 0.289 106 I C 0.771 176.838 176.117 -0.083 0.000 1.197 106 I CA 0.374 61.377 61.300 -0.495 0.000 1.432 106 I CB 0.271 37.924 38.000 -0.579 0.000 1.359 106 I HN 0.612 nan 8.210 nan 0.000 0.571 107 K N 7.404 127.781 120.400 -0.038 0.000 2.174 107 K HA 0.408 4.728 4.320 -0.000 0.000 0.275 107 K C -0.334 176.096 176.600 -0.284 0.000 1.015 107 K CA -0.462 55.807 56.287 -0.030 0.000 0.933 107 K CB 0.957 33.496 32.500 0.065 0.000 1.025 107 K HN 0.584 nan 8.250 nan 0.000 0.463 108 R N 1.152 121.264 120.500 -0.646 0.000 2.930 108 R HA 0.499 4.838 4.340 -0.000 0.000 0.257 108 R C -0.606 175.419 176.300 -0.459 0.000 1.107 108 R CA -0.845 54.842 56.100 -0.688 0.000 0.999 108 R CB 1.715 31.294 30.300 -1.203 0.000 1.209 108 R HN 0.797 nan 8.270 nan 0.000 0.486 109 A N 0.713 123.365 122.820 -0.281 0.000 2.256 109 A HA 0.156 4.475 4.320 -0.000 0.000 0.276 109 A C -0.383 177.152 177.584 -0.081 0.000 1.259 109 A CA -0.040 51.919 52.037 -0.130 0.000 0.813 109 A CB -0.035 18.916 19.000 -0.081 0.000 1.200 109 A HN 0.626 nan 8.150 nan 0.000 0.506 110 D N -1.245 119.172 120.400 0.029 0.000 2.447 110 D HA 0.607 5.247 4.640 -0.000 0.000 0.265 110 D C -0.200 176.139 176.300 0.065 0.000 1.250 110 D CA 1.212 55.272 54.000 0.100 0.000 1.046 110 D CB 0.820 41.639 40.800 0.033 0.000 1.095 110 D HN 1.012 nan 8.370 nan 0.000 0.555 111 A N -0.325 122.541 122.820 0.076 0.000 1.957 111 A HA 0.547 4.867 4.320 -0.000 0.000 0.286 111 A C -0.515 177.167 177.584 0.162 0.000 0.993 111 A CA -0.371 51.723 52.037 0.095 0.000 0.961 111 A CB -0.317 18.749 19.000 0.110 0.000 1.207 111 A HN 0.570 nan 8.150 nan 0.000 0.340 112 A N 3.710 126.581 122.820 0.085 0.000 2.406 112 A HA 0.715 5.035 4.320 -0.000 0.000 0.243 112 A C -1.901 175.823 177.584 0.233 0.000 1.082 112 A CA -0.727 51.406 52.037 0.161 0.000 0.786 112 A CB -0.568 18.468 19.000 0.061 0.000 1.029 112 A HN 0.551 nan 8.150 nan 0.000 0.495 113 P HA 0.170 nan 4.420 nan 0.000 0.272 113 P C -0.070 177.277 177.300 0.078 0.000 1.248 113 P CA 0.187 63.351 63.100 0.107 0.000 0.799 113 P CB 0.284 31.884 31.700 -0.167 0.000 0.997 114 T N -0.644 113.952 114.554 0.069 0.000 3.438 114 T HA 0.229 4.579 4.350 -0.000 0.000 0.244 114 T C -0.130 174.580 174.700 0.017 0.000 1.269 114 T CA -0.392 61.733 62.100 0.041 0.000 1.371 114 T CB -0.587 68.314 68.868 0.054 0.000 1.002 114 T HN 0.050 nan 8.240 nan 0.000 0.637 115 V N 2.419 122.315 119.914 -0.029 0.000 2.790 115 V HA 0.003 4.122 4.120 -0.000 0.000 0.304 115 V C 0.553 176.603 176.094 -0.073 0.000 1.142 115 V CA 0.651 62.911 62.300 -0.066 0.000 1.282 115 V CB 0.208 31.956 31.823 -0.124 0.000 0.877 115 V HN 0.711 nan 8.190 nan 0.000 0.504 116 S N 5.433 121.072 115.700 -0.102 0.000 2.775 116 S HA 0.483 4.953 4.470 -0.000 0.000 0.277 116 S C -0.465 173.784 174.600 -0.585 0.000 1.156 116 S CA -0.413 57.611 58.200 -0.292 0.000 1.081 116 S CB 1.185 64.278 63.200 -0.178 0.000 1.054 116 S HN 0.662 nan 8.310 nan 0.000 0.482 117 I N 3.657 123.919 120.570 -0.513 0.000 2.396 117 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 117 I C -1.497 174.254 176.117 -0.609 0.000 0.999 117 I CA -0.789 60.269 61.300 -0.404 0.000 1.310 117 I CB 0.512 38.475 38.000 -0.062 0.000 1.404 117 I HN 0.506 nan 8.210 nan 0.000 0.496 118 F N 7.368 127.253 119.950 -0.108 0.000 2.507 118 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 118 F C -2.237 173.309 175.800 -0.424 0.000 1.116 118 F CA -2.364 55.488 58.000 -0.245 0.000 0.930 118 F CB 1.545 40.389 39.000 -0.260 0.000 1.146 118 F HN 0.310 nan 8.300 nan 0.000 0.447 119 P HA 0.188 nan 4.420 nan 0.000 0.276 119 P C -2.588 174.504 177.300 -0.346 0.000 1.230 119 P CA -1.487 61.139 63.100 -0.790 0.000 0.776 119 P CB 0.130 31.418 31.700 -0.687 0.000 0.888 120 P HA -0.076 nan 4.420 nan 0.000 0.253 120 P C 0.373 177.528 177.300 -0.241 0.000 1.159 120 P CA 0.745 63.647 63.100 -0.331 0.000 0.779 120 P CB -0.235 31.117 31.700 -0.580 0.000 0.745 121 S N 2.315 117.907 115.700 -0.181 0.000 2.695 121 S HA -0.020 4.449 4.470 -0.000 0.000 0.250 121 S C 1.575 176.117 174.600 -0.097 0.000 1.355 121 S CA 0.356 58.480 58.200 -0.126 0.000 0.965 121 S CB -0.473 62.655 63.200 -0.121 0.000 0.987 121 S HN 0.495 nan 8.310 nan 0.000 0.576 122 S N 1.003 116.665 115.700 -0.063 0.000 2.325 122 S HA -0.088 4.382 4.470 -0.000 0.000 0.213 122 S C 1.494 176.070 174.600 -0.041 0.000 1.031 122 S CA 1.018 59.195 58.200 -0.037 0.000 0.984 122 S CB -1.096 62.091 63.200 -0.022 0.000 0.939 122 S HN 0.726 nan 8.310 nan 0.000 0.438 123 E N 1.339 121.512 120.200 -0.044 0.000 2.463 123 E HA -0.027 4.323 4.350 -0.000 0.000 0.201 123 E C 1.982 178.552 176.600 -0.051 0.000 1.045 123 E CA 0.478 56.855 56.400 -0.039 0.000 0.872 123 E CB -0.257 29.422 29.700 -0.036 0.000 0.797 123 E HN 0.655 nan 8.360 nan 0.000 0.538 124 Q N -0.108 119.648 119.800 -0.073 0.000 2.212 124 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 124 Q C 1.878 177.823 176.000 -0.092 0.000 0.950 124 Q CA 0.418 56.166 55.803 -0.092 0.000 0.863 124 Q CB 0.158 28.819 28.738 -0.129 0.000 0.944 124 Q HN 0.337 nan 8.270 nan 0.000 0.465 125 L N 0.459 121.629 121.223 -0.089 0.000 1.976 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 125 L C 1.939 178.799 176.870 -0.016 0.000 1.071 125 L CA 1.675 56.483 54.840 -0.054 0.000 0.746 125 L CB -0.621 41.433 42.059 -0.010 0.000 0.890 125 L HN 0.298 nan 8.230 nan 0.000 0.432 126 T N -3.852 110.694 114.554 -0.013 0.000 3.722 126 T HA 0.068 4.418 4.350 -0.000 0.000 0.247 126 T C 0.969 175.663 174.700 -0.010 0.000 1.004 126 T CA 0.317 62.415 62.100 -0.004 0.000 0.947 126 T CB 0.020 68.886 68.868 -0.003 0.000 1.114 126 T HN 0.150 nan 8.240 nan 0.000 0.633 127 S N -0.198 115.493 115.700 -0.016 0.000 2.651 127 S HA 0.514 4.984 4.470 -0.000 0.000 0.259 127 S C 1.550 176.143 174.600 -0.011 0.000 1.073 127 S CA -0.096 58.094 58.200 -0.016 0.000 1.090 127 S CB 0.765 63.949 63.200 -0.026 0.000 1.042 127 S HN 0.865 nan 8.310 nan 0.000 0.581 128 G N 1.201 109.997 108.800 -0.007 0.000 2.134 128 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.209 128 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.209 128 G C 0.116 175.012 174.900 -0.007 0.000 0.993 128 G CA -0.252 44.849 45.100 0.003 0.000 0.669 128 G HN 0.853 nan 8.290 nan 0.000 0.519 129 G N -1.562 107.220 108.800 -0.030 0.000 2.569 129 G HA2 0.879 4.839 3.960 -0.000 0.000 0.300 129 G HA3 0.879 4.839 3.960 -0.000 0.000 0.300 129 G C -0.139 174.695 174.900 -0.109 0.000 1.269 129 G CA 0.174 45.241 45.100 -0.055 0.000 0.959 129 G HN 1.722 nan 8.290 nan 0.000 0.478 130 A N 0.453 123.183 122.820 -0.151 0.000 3.318 130 A HA 0.574 4.894 4.320 -0.000 0.000 0.209 130 A C 0.228 177.630 177.584 -0.304 0.000 1.102 130 A CA -0.302 51.553 52.037 -0.303 0.000 1.128 130 A CB -0.143 18.615 19.000 -0.403 0.000 1.310 130 A HN 0.729 nan 8.150 nan 0.000 0.726 131 S N 0.643 116.199 115.700 -0.238 0.000 2.537 131 S HA 0.331 4.801 4.470 -0.000 0.000 0.286 131 S C 0.683 175.101 174.600 -0.304 0.000 1.299 131 S CA 0.050 58.098 58.200 -0.253 0.000 1.067 131 S CB 0.578 63.671 63.200 -0.178 0.000 0.864 131 S HN 0.518 nan 8.310 nan 0.000 0.494 132 V N 4.394 124.065 119.914 -0.405 0.000 2.732 132 V HA 0.345 4.464 4.120 -0.000 0.000 0.297 132 V C 0.222 176.205 176.094 -0.186 0.000 1.060 132 V CA -0.530 61.553 62.300 -0.362 0.000 1.038 132 V CB 1.441 32.898 31.823 -0.611 0.000 1.003 132 V HN 0.576 nan 8.190 nan 0.000 0.481 133 V N 3.596 123.503 119.914 -0.012 0.000 2.376 133 V HA 0.325 4.444 4.120 -0.000 0.000 0.287 133 V C -0.340 175.806 176.094 0.086 0.000 1.015 133 V CA -0.356 61.965 62.300 0.036 0.000 0.834 133 V CB 1.527 33.299 31.823 -0.085 0.000 1.001 133 V HN 1.074 nan 8.190 nan 0.000 0.428 134 c N 7.083 125.762 118.600 0.132 0.000 2.355 134 c HA 0.780 5.349 4.570 -0.000 0.000 0.332 134 c C -0.673 173.408 174.090 -0.015 0.000 1.255 134 c CA -0.537 55.786 56.329 -0.011 0.000 1.792 134 c CB 0.386 42.858 42.510 -0.063 0.000 2.300 134 c HN 0.655 nan 8.230 nan 0.000 0.515 135 F N 4.632 124.561 119.950 -0.034 0.000 2.507 135 F HA 0.801 5.328 4.527 -0.000 0.000 0.327 135 F C -0.257 175.495 175.800 -0.080 0.000 1.068 135 F CA -1.358 56.641 58.000 -0.002 0.000 0.965 135 F CB 1.749 40.806 39.000 0.096 0.000 1.192 135 F HN 0.304 nan 8.300 nan 0.000 0.476 136 L N 3.700 125.020 121.223 0.163 0.000 2.563 136 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 136 L C -0.747 176.225 176.870 0.171 0.000 1.034 136 L CA -0.330 54.526 54.840 0.026 0.000 0.899 136 L CB 1.033 42.970 42.059 -0.204 0.000 1.159 136 L HN 0.382 nan 8.230 nan 0.000 0.456 137 N N 2.543 121.332 118.700 0.149 0.000 2.399 137 N HA 0.441 5.180 4.740 -0.000 0.000 0.295 137 N C -0.543 175.103 175.510 0.228 0.000 1.048 137 N CA -0.646 52.493 53.050 0.149 0.000 0.886 137 N CB 1.750 40.237 38.487 -0.000 0.000 1.185 137 N HN 0.565 nan 8.380 nan 0.000 0.487 138 N N 0.480 119.288 118.700 0.181 0.000 2.681 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.265 138 N C -1.284 174.388 175.510 0.269 0.000 1.157 138 N CA 0.348 53.467 53.050 0.115 0.000 0.674 138 N CB -1.359 37.170 38.487 0.071 0.000 0.887 138 N HN 0.478 nan 8.380 nan 0.000 0.557 139 F N -1.184 118.871 119.950 0.175 0.000 2.790 139 F HA 0.890 5.417 4.527 -0.000 0.000 0.337 139 F C -0.816 175.268 175.800 0.472 0.000 1.163 139 F CA -1.324 56.863 58.000 0.313 0.000 0.997 139 F CB 1.226 40.435 39.000 0.349 0.000 1.437 139 F HN 0.030 nan 8.300 nan 0.000 0.512 140 Y N 0.520 121.192 120.300 0.619 0.000 2.527 140 Y HA 0.427 4.977 4.550 -0.000 0.000 0.328 140 Y C -3.045 173.126 175.900 0.453 0.000 1.216 140 Y CA -1.852 56.508 58.100 0.434 0.000 1.152 140 Y CB 1.618 40.210 38.460 0.221 0.000 1.342 140 Y HN 0.541 nan 8.280 nan 0.000 0.465 141 P HA 0.026 nan 4.420 nan 0.000 0.273 141 P C 0.158 177.294 177.300 -0.273 0.000 1.258 141 P CA 0.073 62.697 63.100 -0.793 0.000 0.802 141 P CB 0.885 32.353 31.700 -0.387 0.000 1.040 142 K N -0.249 119.791 120.400 -0.601 0.000 2.211 142 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 142 K C 0.228 176.826 176.600 -0.004 0.000 1.047 142 K CA 0.985 56.895 56.287 -0.629 0.000 0.935 142 K CB -0.277 31.582 32.500 -1.069 0.000 0.728 142 K HN 0.425 nan 8.250 nan 0.000 0.452 143 D N 0.739 121.133 120.400 -0.009 0.000 2.472 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 143 D C 0.017 176.306 176.300 -0.018 0.000 1.141 143 D CA 0.965 54.996 54.000 0.052 0.000 0.875 143 D CB 0.902 41.721 40.800 0.031 0.000 1.192 143 D HN 0.206 nan 8.370 nan 0.000 0.450 144 I N 1.253 121.798 120.570 -0.042 0.000 2.624 144 I HA 0.020 4.190 4.170 -0.000 0.000 0.296 144 I C -1.816 174.220 176.117 -0.134 0.000 1.792 144 I CA -0.588 60.574 61.300 -0.231 0.000 0.970 144 I CB 1.947 39.609 38.000 -0.564 0.000 1.502 144 I HN 0.293 nan 8.210 nan 0.000 0.549 145 N N 6.448 125.050 118.700 -0.163 0.000 2.296 145 N HA 0.538 5.278 4.740 -0.000 0.000 0.294 145 N C -2.129 173.271 175.510 -0.184 0.000 1.033 145 N CA -0.326 52.655 53.050 -0.116 0.000 0.839 145 N CB 2.631 41.086 38.487 -0.054 0.000 1.395 145 N HN 0.295 nan 8.380 nan 0.000 0.479 146 V N 3.759 123.557 119.914 -0.193 0.000 2.304 146 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 146 V C 0.203 176.152 176.094 -0.242 0.000 1.018 146 V CA -0.742 61.390 62.300 -0.279 0.000 0.814 146 V CB 0.862 32.466 31.823 -0.365 0.000 1.021 146 V HN 0.562 nan 8.190 nan 0.000 0.440 147 K N 4.442 124.714 120.400 -0.213 0.000 2.273 147 K HA 0.235 4.555 4.320 -0.000 0.000 0.287 147 K C -0.678 175.830 176.600 -0.154 0.000 1.089 147 K CA -0.298 55.919 56.287 -0.116 0.000 0.909 147 K CB 0.645 33.106 32.500 -0.066 0.000 1.123 147 K HN 0.578 nan 8.250 nan 0.000 0.473 148 W N 2.956 124.234 121.300 -0.035 0.000 2.218 148 W HA 0.129 4.788 4.660 -0.000 0.000 0.326 148 W C 0.424 176.933 176.519 -0.017 0.000 1.276 148 W CA -0.319 57.006 57.345 -0.034 0.000 1.210 148 W CB 0.766 30.198 29.460 -0.047 0.000 1.143 148 W HN 0.209 nan 8.180 nan 0.000 0.563 149 K N 5.040 125.634 120.400 0.324 0.000 2.701 149 K HA 0.259 4.579 4.320 -0.000 0.000 0.212 149 K C -0.705 176.017 176.600 0.204 0.000 1.035 149 K CA -0.572 55.827 56.287 0.185 0.000 1.048 149 K CB 0.732 33.290 32.500 0.096 0.000 1.234 149 K HN 0.369 nan 8.250 nan 0.000 0.540 150 I N 3.854 124.528 120.570 0.173 0.000 2.845 150 I HA -0.248 3.922 4.170 -0.000 0.000 0.290 150 I C 0.771 176.885 176.117 -0.006 0.000 1.202 150 I CA 0.873 62.242 61.300 0.116 0.000 1.406 150 I CB -0.166 37.750 38.000 -0.140 0.000 1.383 150 I HN 0.760 nan 8.210 nan 0.000 0.549 151 D N 4.502 124.872 120.400 -0.049 0.000 4.450 151 D HA -0.263 4.377 4.640 -0.000 0.000 0.209 151 D C 1.097 177.394 176.300 -0.006 0.000 0.603 151 D CA 2.102 56.074 54.000 -0.046 0.000 1.127 151 D CB -0.935 39.879 40.800 0.024 0.000 0.621 151 D HN 0.688 nan 8.370 nan 0.000 0.431 152 G N 0.022 108.829 108.800 0.011 0.000 2.534 152 G HA2 0.304 4.264 3.960 -0.000 0.000 0.224 152 G HA3 0.304 4.264 3.960 -0.000 0.000 0.224 152 G C 0.112 175.025 174.900 0.023 0.000 1.822 152 G CA 1.136 46.243 45.100 0.013 0.000 0.805 152 G HN 0.776 nan 8.290 nan 0.000 0.649 153 S N 0.494 116.208 115.700 0.023 0.000 2.537 153 S HA 0.042 4.512 4.470 -0.000 0.000 0.280 153 S C 0.156 174.776 174.600 0.033 0.000 1.335 153 S CA -0.027 58.188 58.200 0.025 0.000 1.025 153 S CB 0.876 64.091 63.200 0.025 0.000 0.836 153 S HN 0.458 nan 8.310 nan 0.000 0.523 154 E N 0.737 120.958 120.200 0.035 0.000 2.229 154 E HA 0.181 4.531 4.350 -0.000 0.000 0.283 154 E C 0.001 176.633 176.600 0.054 0.000 1.030 154 E CA -0.673 55.757 56.400 0.050 0.000 0.836 154 E CB 0.706 30.430 29.700 0.041 0.000 1.068 154 E HN 0.625 nan 8.360 nan 0.000 0.401 155 R N 3.560 124.108 120.500 0.080 0.000 2.265 155 R HA 0.082 4.422 4.340 -0.000 0.000 0.314 155 R C 0.199 176.544 176.300 0.075 0.000 1.053 155 R CA 0.363 56.501 56.100 0.063 0.000 0.931 155 R CB 0.811 31.144 30.300 0.056 0.000 1.024 155 R HN 0.508 nan 8.270 nan 0.000 0.457 156 Q N 2.334 122.164 119.800 0.050 0.000 2.390 156 Q HA 0.238 4.578 4.340 -0.000 0.000 0.216 156 Q C -0.527 175.500 176.000 0.045 0.000 0.916 156 Q CA 0.790 56.625 55.803 0.053 0.000 0.911 156 Q CB 0.499 29.262 28.738 0.042 0.000 1.035 156 Q HN 0.698 nan 8.270 nan 0.000 0.541 157 N N -0.321 118.395 118.700 0.026 0.000 2.417 157 N HA 0.557 5.297 4.740 -0.000 0.000 0.274 157 N C -0.581 174.924 175.510 -0.008 0.000 0.987 157 N CA 0.097 53.156 53.050 0.015 0.000 0.912 157 N CB 1.999 40.495 38.487 0.015 0.000 1.177 157 N HN 0.193 nan 8.380 nan 0.000 0.490 158 G N 0.056 108.848 108.800 -0.014 0.000 2.327 158 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.159 158 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.159 158 G C -0.963 173.886 174.900 -0.086 0.000 1.056 158 G CA -0.461 44.608 45.100 -0.051 0.000 0.751 158 G HN 0.462 nan 8.290 nan 0.000 0.488 159 V N 0.691 120.593 119.914 -0.021 0.000 2.656 159 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 159 V C 0.090 176.220 176.094 0.060 0.000 1.051 159 V CA -1.060 61.250 62.300 0.016 0.000 0.893 159 V CB 2.261 34.160 31.823 0.126 0.000 0.999 159 V HN 0.306 nan 8.190 nan 0.000 0.426 160 L N 4.331 125.598 121.223 0.073 0.000 2.551 160 L HA 0.513 4.853 4.340 -0.000 0.000 0.248 160 L C -0.545 176.395 176.870 0.118 0.000 1.509 160 L CA 0.002 54.893 54.840 0.084 0.000 0.842 160 L CB 0.764 42.846 42.059 0.038 0.000 1.087 160 L HN 0.704 nan 8.230 nan 0.000 0.512 161 N N 0.910 119.694 118.700 0.141 0.000 2.483 161 N HA 0.355 5.095 4.740 -0.000 0.000 0.269 161 N C -0.250 175.378 175.510 0.197 0.000 1.209 161 N CA 0.034 53.125 53.050 0.069 0.000 0.969 161 N CB 1.509 39.914 38.487 -0.136 0.000 1.173 161 N HN 0.289 nan 8.380 nan 0.000 0.475 162 S N 0.319 116.085 115.700 0.110 0.000 2.689 162 S HA 0.332 4.802 4.470 -0.000 0.000 0.274 162 S C -1.183 173.599 174.600 0.303 0.000 1.176 162 S CA -0.810 57.602 58.200 0.354 0.000 1.014 162 S CB 0.242 63.584 63.200 0.238 0.000 1.071 162 S HN 0.431 nan 8.310 nan 0.000 0.478 163 W N 2.349 123.701 121.300 0.086 0.000 2.129 163 W HA 0.291 4.950 4.660 -0.000 0.000 0.349 163 W C 0.796 177.365 176.519 0.084 0.000 1.279 163 W CA -0.668 56.733 57.345 0.093 0.000 1.306 163 W CB 0.995 30.492 29.460 0.063 0.000 1.140 163 W HN 0.428 nan 8.180 nan 0.000 0.613 164 T N 1.257 115.994 114.554 0.305 0.000 2.952 164 T HA 0.100 4.450 4.350 -0.000 0.000 0.286 164 T C -0.682 174.148 174.700 0.217 0.000 1.024 164 T CA -0.617 61.598 62.100 0.192 0.000 1.029 164 T CB 0.912 69.836 68.868 0.093 0.000 1.094 164 T HN 0.095 nan 8.240 nan 0.000 0.515 165 D N 2.491 122.976 120.400 0.141 0.000 2.343 165 D HA 0.103 4.743 4.640 -0.000 0.000 0.255 165 D C 0.414 176.752 176.300 0.063 0.000 1.187 165 D CA 0.051 54.130 54.000 0.131 0.000 0.875 165 D CB 0.651 41.493 40.800 0.069 0.000 1.136 165 D HN 0.436 nan 8.370 nan 0.000 0.469 166 Q N 1.868 121.719 119.800 0.085 0.000 2.748 166 Q HA -0.186 4.154 4.340 -0.000 0.000 0.385 166 Q C -0.156 175.650 176.000 -0.322 0.000 1.156 166 Q CA 0.364 55.861 55.803 -0.508 0.000 1.143 166 Q CB 0.530 28.911 28.738 -0.595 0.000 1.138 166 Q HN 0.357 nan 8.270 nan 0.000 0.445 167 D N 1.450 121.620 120.400 -0.383 0.000 2.414 167 D HA -0.035 4.605 4.640 -0.000 0.000 0.242 167 D C 0.438 176.623 176.300 -0.192 0.000 1.129 167 D CA 0.403 54.269 54.000 -0.224 0.000 0.885 167 D CB 1.268 41.947 40.800 -0.202 0.000 1.198 167 D HN 0.539 nan 8.370 nan 0.000 0.437 168 S N 2.340 117.965 115.700 -0.125 0.000 2.561 168 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 168 S C 1.077 175.619 174.600 -0.097 0.000 0.977 168 S CA 0.856 58.997 58.200 -0.098 0.000 0.926 168 S CB 0.054 63.218 63.200 -0.059 0.000 0.769 168 S HN 0.485 nan 8.310 nan 0.000 0.533 169 K N -0.222 120.115 120.400 -0.105 0.000 2.538 169 K HA 0.148 4.468 4.320 -0.000 0.000 0.215 169 K C 0.310 176.848 176.600 -0.103 0.000 1.345 169 K CA 0.722 56.955 56.287 -0.089 0.000 0.985 169 K CB 0.648 33.109 32.500 -0.066 0.000 1.116 169 K HN 0.376 nan 8.250 nan 0.000 0.582 170 D N -1.167 119.155 120.400 -0.129 0.000 2.500 170 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 170 D C -0.072 176.113 176.300 -0.191 0.000 1.159 170 D CA -0.019 53.899 54.000 -0.135 0.000 0.828 170 D CB 0.499 41.236 40.800 -0.104 0.000 1.039 170 D HN -0.137 nan 8.370 nan 0.000 0.512 171 S N -0.560 114.995 115.700 -0.241 0.000 3.402 171 S HA -0.209 4.261 4.470 -0.000 0.000 0.329 171 S C 0.594 174.959 174.600 -0.392 0.000 1.194 171 S CA 1.210 59.212 58.200 -0.329 0.000 0.951 171 S CB -2.713 60.311 63.200 -0.293 0.000 0.975 171 S HN 0.892 nan 8.310 nan 0.000 0.574 172 T N -1.462 112.877 114.554 -0.357 0.000 2.948 172 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 172 T C -0.266 174.092 174.700 -0.569 0.000 1.019 172 T CA -0.675 61.237 62.100 -0.314 0.000 1.013 172 T CB 1.134 69.932 68.868 -0.116 0.000 1.117 172 T HN 0.169 nan 8.240 nan 0.000 0.533 173 Y N -0.347 119.712 120.300 -0.400 0.000 2.602 173 Y HA 0.678 5.227 4.550 -0.000 0.000 0.330 173 Y C 0.702 176.181 175.900 -0.700 0.000 1.114 173 Y CA -0.834 56.949 58.100 -0.529 0.000 1.182 173 Y CB 2.270 40.377 38.460 -0.587 0.000 1.305 173 Y HN 0.871 nan 8.280 nan 0.000 0.502 174 S N 1.390 116.999 115.700 -0.150 0.000 2.667 174 S HA 0.736 5.205 4.470 -0.000 0.000 0.292 174 S C -1.335 173.397 174.600 0.219 0.000 1.126 174 S CA -0.955 57.294 58.200 0.082 0.000 0.881 174 S CB 2.241 65.451 63.200 0.017 0.000 1.132 174 S HN 0.506 nan 8.310 nan 0.000 0.492 175 M N 2.012 121.742 119.600 0.216 0.000 2.365 175 M HA 0.403 4.882 4.480 -0.000 0.000 0.287 175 M C -1.680 174.631 176.300 0.019 0.000 1.154 175 M CA -0.185 55.110 55.300 -0.009 0.000 0.941 175 M CB 2.243 34.754 32.600 -0.148 0.000 1.704 175 M HN 0.740 nan 8.290 nan 0.000 0.479 176 S N 2.123 117.823 115.700 0.001 0.000 2.733 176 S HA 0.462 4.931 4.470 -0.000 0.000 0.307 176 S C -0.818 173.816 174.600 0.057 0.000 1.127 176 S CA -0.244 58.053 58.200 0.161 0.000 1.097 176 S CB 0.978 64.369 63.200 0.319 0.000 1.003 176 S HN 0.674 nan 8.310 nan 0.000 0.477 177 S N 3.513 119.246 115.700 0.054 0.000 2.513 177 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 177 S C -0.432 174.356 174.600 0.314 0.000 1.254 177 S CA -0.178 58.107 58.200 0.141 0.000 1.053 177 S CB 0.487 63.726 63.200 0.066 0.000 0.958 177 S HN 0.709 nan 8.310 nan 0.000 0.491 178 T N 6.140 120.846 114.554 0.253 0.000 2.991 178 T HA 0.224 4.574 4.350 -0.000 0.000 0.347 178 T C -0.511 174.125 174.700 -0.106 0.000 1.122 178 T CA -0.472 61.684 62.100 0.093 0.000 1.062 178 T CB 0.622 69.508 68.868 0.030 0.000 1.043 178 T HN 0.576 nan 8.240 nan 0.000 0.491 179 L N 4.866 125.775 121.223 -0.524 0.000 2.617 179 L HA 0.232 4.571 4.340 -0.000 0.000 0.282 179 L C 0.284 176.875 176.870 -0.466 0.000 1.174 179 L CA 0.420 54.761 54.840 -0.831 0.000 1.016 179 L CB -0.776 40.222 42.059 -1.769 0.000 1.337 179 L HN 0.497 nan 8.230 nan 0.000 0.460 180 T N 6.543 120.942 114.554 -0.259 0.000 2.775 180 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 180 T C 0.159 174.771 174.700 -0.146 0.000 0.908 180 T CA 0.032 62.031 62.100 -0.168 0.000 1.123 180 T CB -0.241 68.572 68.868 -0.092 0.000 0.879 180 T HN 0.429 nan 8.240 nan 0.000 0.547 181 L N 3.057 124.193 121.223 -0.144 0.000 2.341 181 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 181 L C 0.938 177.784 176.870 -0.040 0.000 1.009 181 L CA -1.071 53.727 54.840 -0.069 0.000 0.819 181 L CB 2.208 44.252 42.059 -0.025 0.000 1.323 181 L HN 0.613 nan 8.230 nan 0.000 0.425 182 T N -2.447 112.109 114.554 0.003 0.000 2.913 182 T HA 0.142 4.492 4.350 -0.000 0.000 0.287 182 T C 0.860 175.595 174.700 0.059 0.000 1.008 182 T CA -0.694 61.414 62.100 0.013 0.000 1.067 182 T CB 1.409 70.287 68.868 0.018 0.000 0.996 182 T HN 0.660 nan 8.240 nan 0.000 0.513 183 K N 0.555 120.985 120.400 0.050 0.000 2.218 183 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 183 K C 0.944 177.644 176.600 0.166 0.000 1.046 183 K CA 1.842 58.195 56.287 0.111 0.000 0.933 183 K CB -0.278 32.264 32.500 0.070 0.000 0.728 183 K HN 0.649 nan 8.250 nan 0.000 0.454 184 D N 0.669 121.134 120.400 0.109 0.000 2.117 184 D HA -0.138 4.501 4.640 -0.000 0.000 0.198 184 D C 1.638 178.006 176.300 0.113 0.000 0.982 184 D CA 0.937 54.992 54.000 0.092 0.000 0.828 184 D CB -0.083 40.752 40.800 0.059 0.000 0.967 184 D HN 0.235 nan 8.370 nan 0.000 0.464 185 E N -0.502 119.782 120.200 0.139 0.000 2.442 185 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 185 E C 1.508 178.265 176.600 0.261 0.000 1.030 185 E CA -0.078 56.426 56.400 0.173 0.000 0.869 185 E CB 0.138 29.921 29.700 0.137 0.000 0.857 185 E HN 0.420 nan 8.360 nan 0.000 0.505 186 Y N 2.098 122.485 120.300 0.144 0.000 2.457 186 Y HA -0.042 4.507 4.550 -0.000 0.000 0.292 186 Y C 1.561 177.572 175.900 0.186 0.000 1.125 186 Y CA 1.249 59.480 58.100 0.218 0.000 1.254 186 Y CB 0.392 38.956 38.460 0.174 0.000 1.012 186 Y HN -0.020 nan 8.280 nan 0.000 0.555 187 E N 0.019 120.237 120.200 0.029 0.000 2.476 187 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 187 E C 1.095 177.637 176.600 -0.097 0.000 1.029 187 E CA -0.146 56.190 56.400 -0.106 0.000 0.896 187 E CB -0.023 29.686 29.700 0.015 0.000 1.012 187 E HN 0.355 nan 8.360 nan 0.000 0.475 188 R N 1.021 121.488 120.500 -0.056 0.000 2.609 188 R HA 0.142 4.482 4.340 -0.000 0.000 0.326 188 R C -0.433 175.599 176.300 -0.447 0.000 1.090 188 R CA -0.003 55.991 56.100 -0.176 0.000 1.072 188 R CB 0.107 30.330 30.300 -0.129 0.000 1.330 188 R HN 0.146 nan 8.270 nan 0.000 0.572 189 H N -2.440 116.503 119.070 -0.212 0.000 2.928 189 H HA 0.202 4.758 4.556 -0.000 0.000 0.285 189 H C -0.525 174.551 175.328 -0.421 0.000 1.438 189 H CA -0.782 55.096 56.048 -0.282 0.000 1.176 189 H CB 1.550 31.144 29.762 -0.280 0.000 1.864 189 H HN -0.025 nan 8.280 nan 0.000 0.567 190 N N -0.555 117.943 118.700 -0.337 0.000 3.481 190 N HA -0.062 4.678 4.740 -0.000 0.000 0.239 190 N C -0.179 175.019 175.510 -0.521 0.000 1.127 190 N CA 0.316 53.126 53.050 -0.399 0.000 1.180 190 N CB 0.231 38.582 38.487 -0.227 0.000 1.225 190 N HN 0.290 nan 8.380 nan 0.000 0.857 191 S N 1.014 116.509 115.700 -0.342 0.000 2.503 191 S HA 0.215 4.685 4.470 -0.000 0.000 0.317 191 S C -0.819 173.622 174.600 -0.265 0.000 1.162 191 S CA -0.327 57.711 58.200 -0.271 0.000 1.124 191 S CB -1.209 61.909 63.200 -0.138 0.000 1.207 191 S HN 0.243 nan 8.310 nan 0.000 0.538 192 Y N 3.443 123.515 120.300 -0.381 0.000 2.316 192 Y HA 0.276 4.825 4.550 -0.000 0.000 0.331 192 Y C 1.107 176.919 175.900 -0.146 0.000 1.083 192 Y CA -0.680 57.205 58.100 -0.358 0.000 1.206 192 Y CB 1.387 39.325 38.460 -0.869 0.000 1.195 192 Y HN 0.413 nan 8.280 nan 0.000 0.497 193 T N 2.747 117.454 114.554 0.255 0.000 2.863 193 T HA 0.272 4.622 4.350 -0.000 0.000 0.285 193 T C -1.297 173.433 174.700 0.051 0.000 1.009 193 T CA -0.615 61.559 62.100 0.124 0.000 0.989 193 T CB 1.312 70.216 68.868 0.061 0.000 1.004 193 T HN 0.719 nan 8.240 nan 0.000 0.455 194 c N 4.930 123.409 118.600 -0.202 0.000 3.164 194 c HA 0.486 5.055 4.570 -0.000 0.000 0.250 194 c C -0.149 173.686 174.090 -0.425 0.000 1.151 194 c CA -0.632 55.309 56.329 -0.646 0.000 1.449 194 c CB -1.556 40.438 42.510 -0.859 0.000 1.825 194 c HN 1.010 nan 8.230 nan 0.000 0.478 195 E N 3.317 123.321 120.200 -0.327 0.000 2.133 195 E HA 0.754 5.104 4.350 -0.000 0.000 0.274 195 E C -0.372 176.087 176.600 -0.235 0.000 0.930 195 E CA -0.435 55.830 56.400 -0.225 0.000 0.770 195 E CB 1.747 31.366 29.700 -0.135 0.000 1.104 195 E HN 0.634 nan 8.360 nan 0.000 0.403 196 A N 3.026 125.710 122.820 -0.227 0.000 2.322 196 A HA 0.722 5.042 4.320 -0.000 0.000 0.327 196 A C -0.544 176.942 177.584 -0.164 0.000 1.134 196 A CA -0.804 51.097 52.037 -0.227 0.000 0.831 196 A CB 1.818 20.637 19.000 -0.301 0.000 1.288 196 A HN 0.621 nan 8.150 nan 0.000 0.472 197 T N 0.971 115.433 114.554 -0.152 0.000 2.930 197 T HA 0.369 4.719 4.350 -0.000 0.000 0.313 197 T C -0.784 173.887 174.700 -0.048 0.000 1.019 197 T CA -0.081 61.971 62.100 -0.080 0.000 1.004 197 T CB 0.199 69.035 68.868 -0.052 0.000 0.987 197 T HN 0.686 nan 8.240 nan 0.000 0.456 198 H N 2.466 121.475 119.070 -0.103 0.000 2.467 198 H HA 0.291 4.846 4.556 -0.000 0.000 0.331 198 H C 1.502 176.815 175.328 -0.025 0.000 1.120 198 H CA -0.919 55.086 56.048 -0.072 0.000 1.270 198 H CB 1.120 30.835 29.762 -0.078 0.000 1.466 198 H HN 0.421 nan 8.280 nan 0.000 0.504 199 K N 2.687 123.225 120.400 0.229 0.000 2.520 199 K HA -0.116 4.204 4.320 -0.000 0.000 0.197 199 K C 0.881 177.483 176.600 0.003 0.000 1.043 199 K CA 1.707 58.045 56.287 0.084 0.000 0.944 199 K CB -0.362 32.188 32.500 0.085 0.000 0.770 199 K HN 0.736 nan 8.250 nan 0.000 0.480 200 T N -2.443 112.066 114.554 -0.076 0.000 3.148 200 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 200 T C 0.693 175.368 174.700 -0.041 0.000 1.134 200 T CA -0.119 61.913 62.100 -0.114 0.000 1.051 200 T CB -0.002 68.712 68.868 -0.257 0.000 0.959 200 T HN 0.134 nan 8.240 nan 0.000 0.525 201 S N -1.127 114.568 115.700 -0.009 0.000 2.578 201 S HA 0.411 4.881 4.470 -0.000 0.000 0.272 201 S C 0.632 175.233 174.600 0.002 0.000 1.145 201 S CA -0.416 57.781 58.200 -0.004 0.000 0.835 201 S CB 1.228 64.425 63.200 -0.005 0.000 1.104 201 S HN 0.178 nan 8.310 nan 0.000 0.458 202 T N 1.485 116.038 114.554 -0.001 0.000 2.942 202 T HA 0.130 4.479 4.350 -0.000 0.000 0.265 202 T C 0.544 175.241 174.700 -0.005 0.000 1.062 202 T CA 0.614 62.713 62.100 -0.001 0.000 1.139 202 T CB -0.077 68.791 68.868 -0.001 0.000 0.883 202 T HN 0.414 nan 8.240 nan 0.000 0.468 203 S N 2.650 118.345 115.700 -0.008 0.000 2.420 203 S HA 0.420 4.890 4.470 -0.000 0.000 0.313 203 S C -2.468 172.120 174.600 -0.021 0.000 1.079 203 S CA -1.182 57.009 58.200 -0.014 0.000 1.104 203 S CB 0.964 64.156 63.200 -0.013 0.000 0.969 203 S HN 0.158 nan 8.310 nan 0.000 0.471 204 P HA 0.009 nan 4.420 nan 0.000 0.261 204 P C -0.486 176.781 177.300 -0.056 0.000 1.165 204 P CA 0.194 63.266 63.100 -0.047 0.000 0.759 204 P CB 0.179 31.844 31.700 -0.058 0.000 0.772 205 I N 3.457 123.987 120.570 -0.067 0.000 2.483 205 I HA 0.011 4.180 4.170 -0.000 0.000 0.291 205 I C 0.154 176.212 176.117 -0.099 0.000 1.112 205 I CA -0.070 61.187 61.300 -0.072 0.000 1.350 205 I CB 0.087 38.043 38.000 -0.073 0.000 1.419 205 I HN 0.013 nan 8.210 nan 0.000 0.523 206 V N 7.067 126.932 119.914 -0.081 0.000 2.481 206 V HA 0.363 4.482 4.120 -0.000 0.000 0.286 206 V C 0.004 176.049 176.094 -0.082 0.000 1.042 206 V CA -0.651 61.594 62.300 -0.091 0.000 0.928 206 V CB 1.585 33.369 31.823 -0.065 0.000 0.986 206 V HN 0.519 nan 8.190 nan 0.000 0.462 207 K N 2.408 122.746 120.400 -0.104 0.000 2.579 207 K HA 0.620 4.939 4.320 -0.000 0.000 0.250 207 K C -0.900 175.687 176.600 -0.022 0.000 0.952 207 K CA 0.025 56.270 56.287 -0.071 0.000 0.857 207 K CB 1.897 34.332 32.500 -0.108 0.000 1.123 207 K HN 0.736 nan 8.250 nan 0.000 0.433 208 S N 2.925 118.644 115.700 0.032 0.000 2.502 208 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 208 S C -1.148 173.546 174.600 0.156 0.000 1.097 208 S CA -0.836 57.411 58.200 0.078 0.000 1.045 208 S CB 0.395 63.606 63.200 0.019 0.000 1.019 208 S HN 0.459 nan 8.310 nan 0.000 0.481 209 F N 1.523 121.551 119.950 0.130 0.000 2.482 209 F HA 0.670 5.196 4.527 -0.000 0.000 0.331 209 F C -0.439 175.454 175.800 0.155 0.000 1.115 209 F CA -0.856 57.224 58.000 0.133 0.000 0.955 209 F CB 0.987 40.081 39.000 0.156 0.000 1.136 209 F HN 0.379 nan 8.300 nan 0.000 0.452 210 N N 4.960 123.703 118.700 0.073 0.000 2.417 210 N HA 0.271 5.010 4.740 -0.000 0.000 0.274 210 N C 0.239 175.807 175.510 0.096 0.000 0.987 210 N CA -0.574 52.445 53.050 -0.051 0.000 0.912 210 N CB 1.681 40.141 38.487 -0.046 0.000 1.177 210 N HN 0.997 nan 8.380 nan 0.000 0.490 211 R N 2.941 123.470 120.500 0.048 0.000 1.389 211 R HA 0.294 4.633 4.340 -0.000 0.000 0.059 211 R C 0.650 176.999 176.300 0.082 0.000 0.439 211 R CA 0.339 56.528 56.100 0.148 0.000 2.089 211 R CB -1.171 29.157 30.300 0.048 0.000 0.466 211 R HN 0.506 nan 8.270 nan 0.000 0.773 212 G N -0.291 108.536 108.800 0.044 0.000 2.814 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.677 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.677 212 G C -0.584 174.349 174.900 0.055 0.000 1.429 212 G CA -0.048 45.070 45.100 0.030 0.000 0.868 212 G HN 0.771 nan 8.290 nan 0.000 0.553 213 E N -0.869 119.354 120.200 0.039 0.000 2.521 213 E HA 0.177 4.526 4.350 -0.000 0.000 0.270 213 E C 1.511 178.142 176.600 0.051 0.000 1.082 213 E CA 0.797 57.222 56.400 0.042 0.000 0.997 213 E CB 0.413 30.130 29.700 0.029 0.000 0.990 213 E HN 1.795 nan 8.360 nan 0.000 0.458 214 C N 0.000 119.329 119.300 0.049 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.049 0.000 1.963 214 C CB 0.000 27.763 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568