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 2nyy_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT IScRASESVD SYGHSFMQWY QQKPGQAPRL DATA SEQUENCE LIYRASNLEP GIPARFSGSG SGTDFTLTIS SLEPEDFAVY YcQQGNEVPF DATA SEQUENCE TFGQGTKVEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 I N 4.207 124.779 120.570 0.004 0.000 2.452 2 I HA 0.157 4.328 4.170 0.000 0.000 0.287 2 I C -0.072 176.063 176.117 0.030 0.000 1.079 2 I CA -0.361 60.952 61.300 0.021 0.000 1.387 2 I CB 0.918 38.932 38.000 0.025 0.000 1.404 2 I HN 0.275 nan 8.210 nan 0.000 0.522 3 V N 8.152 128.089 119.914 0.040 0.000 2.439 3 V HA 0.302 4.422 4.120 0.000 0.000 0.282 3 V C 0.192 176.321 176.094 0.058 0.000 1.039 3 V CA -0.561 61.770 62.300 0.050 0.000 0.913 3 V CB 1.587 33.440 31.823 0.050 0.000 0.983 3 V HN 0.445 nan 8.190 nan 0.000 0.460 4 L N 4.788 126.048 121.223 0.063 0.000 2.301 4 L HA 0.403 4.743 4.340 0.000 0.000 0.278 4 L C 0.043 176.966 176.870 0.088 0.000 1.022 4 L CA -0.183 54.695 54.840 0.063 0.000 0.854 4 L CB 1.506 43.581 42.059 0.026 0.000 1.226 4 L HN 0.606 nan 8.230 nan 0.000 0.429 5 T N 2.609 117.220 114.554 0.096 0.000 2.743 5 T HA 0.228 4.578 4.350 0.000 0.000 0.293 5 T C -0.102 174.675 174.700 0.128 0.000 0.945 5 T CA -0.151 62.011 62.100 0.104 0.000 1.030 5 T CB 1.486 70.408 68.868 0.090 0.000 0.912 5 T HN 0.462 nan 8.240 nan 0.000 0.483 6 Q N 2.372 122.256 119.800 0.140 0.000 2.282 6 Q HA 0.597 4.937 4.340 0.000 0.000 0.260 6 Q C -0.718 175.373 176.000 0.152 0.000 0.964 6 Q CA -0.582 55.330 55.803 0.180 0.000 0.880 6 Q CB 1.066 29.924 28.738 0.199 0.000 1.286 6 Q HN 0.817 nan 8.270 nan 0.000 0.445 7 S N 3.331 119.126 115.700 0.159 0.000 2.552 7 S HA 0.646 5.117 4.470 0.000 0.000 0.272 7 S C -2.985 171.677 174.600 0.105 0.000 1.150 7 S CA -1.168 57.102 58.200 0.116 0.000 0.849 7 S CB 1.937 65.193 63.200 0.093 0.000 1.113 7 S HN 0.487 nan 8.310 nan 0.000 0.458 8 P HA 0.368 nan 4.420 nan 0.000 0.274 8 P C 0.749 178.096 177.300 0.079 0.000 1.237 8 P CA -0.282 62.860 63.100 0.069 0.000 0.793 8 P CB 0.918 32.650 31.700 0.053 0.000 0.977 9 A N 1.970 124.833 122.820 0.071 0.000 1.929 9 A HA 0.039 4.359 4.320 0.000 0.000 0.216 9 A C 1.177 178.802 177.584 0.070 0.000 1.176 9 A CA 1.856 53.935 52.037 0.070 0.000 0.628 9 A CB -1.122 17.914 19.000 0.061 0.000 0.816 9 A HN 0.728 nan 8.150 nan 0.000 0.444 10 T N -3.753 110.841 114.554 0.067 0.000 2.916 10 T HA 0.637 4.987 4.350 0.000 0.000 0.292 10 T C -1.183 173.562 174.700 0.074 0.000 1.055 10 T CA -0.738 61.407 62.100 0.075 0.000 1.009 10 T CB 1.753 70.661 68.868 0.067 0.000 1.118 10 T HN 0.427 nan 8.240 nan 0.000 0.497 11 L N 2.038 123.313 121.223 0.086 0.000 2.639 11 L HA 0.668 5.008 4.340 0.000 0.000 0.264 11 L C -0.743 176.183 176.870 0.092 0.000 0.948 11 L CA -0.144 54.740 54.840 0.075 0.000 0.912 11 L CB 2.022 44.117 42.059 0.059 0.000 1.294 11 L HN 1.109 nan 8.230 nan 0.000 0.412 12 S N 5.588 121.340 115.700 0.086 0.000 2.519 12 S HA 0.960 5.430 4.470 0.000 0.000 0.309 12 S C -1.498 173.151 174.600 0.081 0.000 1.100 12 S CA -0.472 57.793 58.200 0.108 0.000 1.059 12 S CB 1.479 64.762 63.200 0.138 0.000 1.008 12 S HN 0.465 nan 8.310 nan 0.000 0.478 13 L N 2.691 123.956 121.223 0.071 0.000 2.505 13 L HA 0.553 4.893 4.340 0.000 0.000 0.259 13 L C -0.059 176.824 176.870 0.021 0.000 0.952 13 L CA -0.139 54.723 54.840 0.036 0.000 0.840 13 L CB 2.039 44.107 42.059 0.016 0.000 1.358 13 L HN 0.845 nan 8.230 nan 0.000 0.409 14 S N 2.777 118.479 115.700 0.002 0.000 2.601 14 S HA 0.555 5.026 4.470 0.000 0.000 0.271 14 S C -2.394 172.192 174.600 -0.024 0.000 1.305 14 S CA -0.849 57.340 58.200 -0.018 0.000 1.022 14 S CB 0.822 64.009 63.200 -0.021 0.000 0.940 14 S HN 0.385 nan 8.310 nan 0.000 0.525 15 P HA 0.157 nan 4.420 nan 0.000 0.268 15 P C 0.937 178.213 177.300 -0.040 0.000 1.208 15 P CA 0.828 63.908 63.100 -0.033 0.000 0.777 15 P CB 0.154 31.835 31.700 -0.032 0.000 0.875 16 G N 0.187 108.957 108.800 -0.050 0.000 2.184 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 16 G C 0.188 175.054 174.900 -0.057 0.000 0.975 16 G CA 0.029 45.096 45.100 -0.055 0.000 0.642 16 G HN 0.568 nan 8.290 nan 0.000 0.536 17 E N -0.428 119.739 120.200 -0.055 0.000 2.292 17 E HA 0.494 4.844 4.350 0.000 0.000 0.258 17 E C 0.479 177.034 176.600 -0.076 0.000 1.115 17 E CA -0.945 55.422 56.400 -0.054 0.000 0.929 17 E CB 0.948 30.625 29.700 -0.039 0.000 1.161 17 E HN 0.282 nan 8.360 nan 0.000 0.453 18 R N 0.391 120.847 120.500 -0.073 0.000 2.297 18 R HA 0.437 4.777 4.340 0.000 0.000 0.308 18 R C -1.309 174.933 176.300 -0.096 0.000 1.029 18 R CA -0.208 55.835 56.100 -0.095 0.000 0.929 18 R CB 0.886 31.137 30.300 -0.083 0.000 1.046 18 R HN 0.453 nan 8.270 nan 0.000 0.461 19 A N 3.324 126.065 122.820 -0.133 0.000 2.288 19 A HA 0.439 4.759 4.320 0.000 0.000 0.320 19 A C -0.857 176.631 177.584 -0.161 0.000 1.217 19 A CA -0.502 51.451 52.037 -0.139 0.000 0.840 19 A CB 1.540 20.432 19.000 -0.180 0.000 1.179 19 A HN 0.714 nan 8.150 nan 0.000 0.504 20 T N 3.883 118.362 114.554 -0.125 0.000 2.934 20 T HA 0.448 4.798 4.350 0.000 0.000 0.328 20 T C -0.219 174.416 174.700 -0.107 0.000 1.068 20 T CA 0.084 62.107 62.100 -0.128 0.000 1.018 20 T CB -0.083 68.735 68.868 -0.083 0.000 1.009 20 T HN 0.491 nan 8.240 nan 0.000 0.471 21 I N 2.300 122.768 120.570 -0.171 0.000 2.499 21 I HA 0.599 4.769 4.170 0.000 0.000 0.296 21 I C 0.501 176.594 176.117 -0.039 0.000 0.992 21 I CA -0.541 60.701 61.300 -0.097 0.000 1.297 21 I CB 1.591 39.510 38.000 -0.134 0.000 1.410 21 I HN 0.492 nan 8.210 nan 0.000 0.507 22 S N 5.032 120.822 115.700 0.150 0.000 2.571 22 S HA 0.524 4.994 4.470 0.000 0.000 0.284 22 S C -1.122 173.702 174.600 0.373 0.000 1.128 22 S CA -0.576 57.768 58.200 0.240 0.000 0.970 22 S CB 1.449 64.728 63.200 0.132 0.000 1.039 22 S HN 0.792 nan 8.310 nan 0.000 0.485 23 c N 4.554 123.446 118.600 0.485 0.000 2.529 23 c HA 0.913 5.483 4.570 0.000 0.000 0.329 23 c C -0.608 173.662 174.090 0.299 0.000 1.194 23 c CA -0.530 56.020 56.329 0.367 0.000 1.779 23 c CB 1.165 43.824 42.510 0.248 0.000 2.322 23 c HN 1.110 nan 8.230 nan 0.000 0.500 24 R N 3.680 124.308 120.500 0.212 0.000 2.510 24 R HA 0.655 4.995 4.340 0.000 0.000 0.287 24 R C -1.097 175.294 176.300 0.152 0.000 1.084 24 R CA -0.175 56.037 56.100 0.186 0.000 0.934 24 R CB 1.203 31.582 30.300 0.133 0.000 1.201 24 R HN 0.935 nan 8.270 nan 0.000 0.431 25 A N 2.499 125.426 122.820 0.178 0.000 2.327 25 A HA 0.319 4.639 4.320 0.000 0.000 0.283 25 A C 1.130 178.774 177.584 0.100 0.000 1.127 25 A CA -0.085 52.033 52.037 0.135 0.000 0.810 25 A CB 1.173 20.278 19.000 0.175 0.000 1.066 25 A HN 1.012 nan 8.150 nan 0.000 0.492 26 S N 1.943 117.689 115.700 0.075 0.000 2.355 26 S HA -0.074 4.396 4.470 0.000 0.000 0.222 26 S C 0.531 175.164 174.600 0.055 0.000 1.031 26 S CA 1.359 59.594 58.200 0.058 0.000 0.993 26 S CB -0.387 62.842 63.200 0.047 0.000 0.859 26 S HN 0.781 nan 8.310 nan 0.000 0.453 27 E N 0.742 120.977 120.200 0.059 0.000 2.264 27 E HA 0.545 4.895 4.350 0.000 0.000 0.260 27 E C -0.740 175.909 176.600 0.082 0.000 0.961 27 E CA -0.753 55.681 56.400 0.057 0.000 0.834 27 E CB 1.381 31.107 29.700 0.043 0.000 1.230 27 E HN 0.223 nan 8.360 nan 0.000 0.412 28 S N -0.182 115.566 115.700 0.080 0.000 2.573 28 S HA 0.034 4.504 4.470 0.000 0.000 0.277 28 S C 0.322 175.007 174.600 0.141 0.000 1.346 28 S CA -0.365 57.902 58.200 0.111 0.000 1.034 28 S CB 0.589 63.838 63.200 0.082 0.000 0.879 28 S HN 0.323 nan 8.310 nan 0.000 0.528 29 V N 3.225 123.265 119.914 0.209 0.000 3.319 29 V HA 0.267 4.387 4.120 0.000 0.000 0.317 29 V C -0.613 175.642 176.094 0.269 0.000 1.411 29 V CA -0.115 62.311 62.300 0.210 0.000 1.112 29 V CB -0.032 31.878 31.823 0.145 0.000 1.031 29 V HN 0.740 nan 8.190 nan 0.000 0.448 30 D N 1.141 121.680 120.400 0.232 0.000 2.163 30 D HA 0.696 5.336 4.640 0.000 0.000 0.248 30 D C -0.044 176.376 176.300 0.200 0.000 1.035 30 D CA 0.296 54.424 54.000 0.214 0.000 0.872 30 D CB 1.938 42.815 40.800 0.129 0.000 1.183 30 D HN 0.379 nan 8.370 nan 0.000 0.445 31 S N 0.229 116.102 115.700 0.289 0.000 2.552 31 S HA 0.373 4.843 4.470 0.000 0.000 0.272 31 S C -0.926 173.820 174.600 0.243 0.000 1.150 31 S CA -0.915 57.355 58.200 0.118 0.000 0.849 31 S CB 0.500 63.731 63.200 0.051 0.000 1.113 31 S HN 0.518 nan 8.310 nan 0.000 0.458 32 Y N 0.379 120.779 120.300 0.167 0.000 3.305 32 Y HA -0.154 4.396 4.550 0.000 0.000 0.212 32 Y C 1.559 177.398 175.900 -0.103 0.000 1.248 32 Y CA 1.268 59.432 58.100 0.107 0.000 1.359 32 Y CB -1.891 36.718 38.460 0.247 0.000 1.407 32 Y HN 2.168 nan 8.280 nan 0.000 0.572 33 G N -0.818 107.934 108.800 -0.080 0.000 2.179 33 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 33 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 33 G C -0.210 174.445 174.900 -0.408 0.000 1.010 33 G CA 0.574 45.530 45.100 -0.241 0.000 0.736 33 G HN 0.817 nan 8.290 nan 0.000 0.513 34 H N -1.017 118.026 119.070 -0.045 0.000 2.865 34 H HA 0.698 5.254 4.556 0.000 0.000 0.372 34 H C -0.614 174.535 175.328 -0.298 0.000 1.173 34 H CA -0.490 55.391 56.048 -0.279 0.000 1.147 34 H CB 2.003 31.374 29.762 -0.651 0.000 1.805 34 H HN 0.135 nan 8.280 nan 0.000 0.553 35 S N 1.602 117.204 115.700 -0.163 0.000 2.530 35 S HA 0.231 4.701 4.470 0.000 0.000 0.322 35 S C -0.815 173.645 174.600 -0.233 0.000 1.085 35 S CA -0.737 57.441 58.200 -0.037 0.000 1.096 35 S CB 0.077 63.452 63.200 0.291 0.000 0.988 35 S HN 0.396 nan 8.310 nan 0.000 0.466 36 F N 2.337 122.293 119.950 0.011 0.000 2.871 36 F HA 0.348 4.875 4.527 0.000 0.000 0.317 36 F C 0.301 175.972 175.800 -0.215 0.000 1.193 36 F CA -0.533 57.428 58.000 -0.065 0.000 1.311 36 F CB -0.207 38.778 39.000 -0.025 0.000 1.380 36 F HN 0.369 nan 8.300 nan 0.000 0.557 37 M N 1.641 121.074 119.600 -0.279 0.000 2.157 37 M HA 0.387 4.867 4.480 0.000 0.000 0.354 37 M C -0.706 175.385 176.300 -0.349 0.000 1.170 37 M CA -0.292 54.694 55.300 -0.524 0.000 1.060 37 M CB 0.664 32.582 32.600 -1.137 0.000 1.615 37 M HN 0.154 nan 8.290 nan 0.000 0.460 38 Q N 3.167 122.750 119.800 -0.362 0.000 2.301 38 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 38 Q C -1.827 173.928 176.000 -0.408 0.000 1.035 38 Q CA 0.119 55.759 55.803 -0.272 0.000 0.856 38 Q CB 1.630 30.249 28.738 -0.198 0.000 1.337 38 Q HN 0.773 nan 8.270 nan 0.000 0.450 39 W N 1.272 122.453 121.300 -0.198 0.000 2.587 39 W HA 0.576 5.236 4.660 0.000 0.000 0.324 39 W C -0.985 175.393 176.519 -0.235 0.000 1.040 39 W CA -0.375 56.929 57.345 -0.068 0.000 1.222 39 W CB 1.090 30.560 29.460 0.016 0.000 1.381 39 W HN 0.517 nan 8.180 nan 0.000 0.483 40 Y N 1.285 121.843 120.300 0.431 0.000 2.485 40 Y HA 0.376 4.926 4.550 0.000 0.000 0.345 40 Y C -0.032 176.057 175.900 0.316 0.000 0.998 40 Y CA -1.230 57.056 58.100 0.309 0.000 1.059 40 Y CB 2.230 40.857 38.460 0.278 0.000 1.234 40 Y HN 0.270 nan 8.280 nan 0.000 0.461 41 Q N 2.864 122.829 119.800 0.276 0.000 2.331 41 Q HA 0.358 4.698 4.340 0.000 0.000 0.267 41 Q C -1.604 174.401 176.000 0.007 0.000 1.006 41 Q CA -0.794 54.989 55.803 -0.033 0.000 0.818 41 Q CB 1.799 30.433 28.738 -0.173 0.000 1.276 41 Q HN 0.776 nan 8.270 nan 0.000 0.450 42 Q N 3.389 123.186 119.800 -0.006 0.000 2.330 42 Q HA 0.392 4.732 4.340 0.000 0.000 0.269 42 Q C -1.329 174.652 176.000 -0.031 0.000 1.022 42 Q CA -0.514 55.306 55.803 0.028 0.000 0.796 42 Q CB 1.665 30.485 28.738 0.136 0.000 1.271 42 Q HN 0.502 nan 8.270 nan 0.000 0.450 43 K N 3.282 123.658 120.400 -0.040 0.000 2.123 43 K HA 0.494 4.814 4.320 0.000 0.000 0.248 43 K C -2.383 174.243 176.600 0.043 0.000 0.969 43 K CA -1.957 54.313 56.287 -0.028 0.000 0.882 43 K CB 1.053 33.488 32.500 -0.108 0.000 1.080 43 K HN 0.459 nan 8.250 nan 0.000 0.441 44 P HA -0.036 nan 4.420 nan 0.000 0.267 44 P C 0.344 177.681 177.300 0.062 0.000 1.209 44 P CA 0.576 63.738 63.100 0.102 0.000 0.763 44 P CB 0.460 32.251 31.700 0.152 0.000 0.816 45 G N 2.176 110.999 108.800 0.038 0.000 2.143 45 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 45 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 45 G C -0.096 174.807 174.900 0.006 0.000 0.981 45 G CA -0.131 44.980 45.100 0.020 0.000 0.665 45 G HN 0.624 nan 8.290 nan 0.000 0.528 46 Q N -0.674 119.126 119.800 0.001 0.000 2.413 46 Q HA 0.739 5.079 4.340 0.000 0.000 0.276 46 Q C 0.187 176.174 176.000 -0.022 0.000 1.099 46 Q CA -0.401 55.396 55.803 -0.011 0.000 0.814 46 Q CB 2.078 30.809 28.738 -0.013 0.000 1.379 46 Q HN 0.771 nan 8.270 nan 0.000 0.436 47 A N 2.042 124.844 122.820 -0.029 0.000 2.407 47 A HA 0.478 4.799 4.320 0.000 0.000 0.248 47 A C -2.223 175.342 177.584 -0.032 0.000 1.082 47 A CA -0.966 51.043 52.037 -0.047 0.000 0.785 47 A CB -0.449 18.524 19.000 -0.044 0.000 1.020 47 A HN 0.386 nan 8.150 nan 0.000 0.489 48 P HA 0.184 nan 4.420 nan 0.000 0.268 48 P C -0.414 176.948 177.300 0.103 0.000 1.208 48 P CA 0.108 63.209 63.100 0.002 0.000 0.777 48 P CB 0.374 31.987 31.700 -0.146 0.000 0.875 49 R N 2.280 122.905 120.500 0.207 0.000 2.439 49 R HA 0.401 4.741 4.340 0.000 0.000 0.310 49 R C -0.897 175.552 176.300 0.249 0.000 0.955 49 R CA -1.078 55.130 56.100 0.181 0.000 0.853 49 R CB 0.585 30.916 30.300 0.052 0.000 1.171 49 R HN 0.324 nan 8.270 nan 0.000 0.449 50 L N 5.414 126.753 121.223 0.193 0.000 2.499 50 L HA 0.084 4.424 4.340 0.000 0.000 0.273 50 L C -0.067 176.730 176.870 -0.122 0.000 1.195 50 L CA 0.758 55.527 54.840 -0.119 0.000 0.882 50 L CB 0.677 42.705 42.059 -0.052 0.000 1.133 50 L HN 0.850 nan 8.230 nan 0.000 0.483 51 L N 5.049 126.160 121.223 -0.188 0.000 2.435 51 L HA 0.354 4.694 4.340 0.000 0.000 0.195 51 L C 0.210 177.044 176.870 -0.061 0.000 1.072 51 L CA 0.151 54.889 54.840 -0.170 0.000 0.833 51 L CB 0.210 42.137 42.059 -0.220 0.000 1.081 51 L HN 0.470 nan 8.230 nan 0.000 0.485 52 I N -0.864 119.699 120.570 -0.011 0.000 2.722 52 I HA 0.266 4.436 4.170 0.000 0.000 0.295 52 I C -1.552 174.602 176.117 0.061 0.000 1.161 52 I CA -0.839 60.486 61.300 0.041 0.000 1.032 52 I CB 2.612 40.685 38.000 0.122 0.000 1.244 52 I HN -0.028 nan 8.210 nan 0.000 0.421 53 Y N 2.026 122.305 120.300 -0.034 0.000 2.553 53 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 53 Y C 0.072 175.939 175.900 -0.055 0.000 1.019 53 Y CA -1.599 56.458 58.100 -0.071 0.000 1.032 53 Y CB 1.129 39.541 38.460 -0.080 0.000 1.284 53 Y HN 0.535 nan 8.280 nan 0.000 0.466 54 R N 2.136 122.659 120.500 0.039 0.000 3.184 54 R HA -0.221 4.119 4.340 0.000 0.000 0.242 54 R C 0.790 177.036 176.300 -0.090 0.000 0.907 54 R CA 0.947 56.986 56.100 -0.102 0.000 0.618 54 R CB -1.916 28.293 30.300 -0.151 0.000 1.016 54 R HN 1.776 nan 8.270 nan 0.000 0.469 55 A N -2.028 120.778 122.820 -0.024 0.000 3.775 55 A HA -0.313 4.007 4.320 0.000 0.000 0.237 55 A C 1.323 178.996 177.584 0.148 0.000 0.836 55 A CA 1.837 53.955 52.037 0.134 0.000 1.637 55 A CB -1.834 17.300 19.000 0.223 0.000 0.938 55 A HN 1.294 nan 8.150 nan 0.000 0.721 56 S N -1.810 113.887 115.700 -0.005 0.000 2.583 56 S HA 0.251 4.721 4.470 0.000 0.000 0.264 56 S C -0.253 174.256 174.600 -0.152 0.000 1.008 56 S CA 0.625 58.804 58.200 -0.034 0.000 1.435 56 S CB -0.666 62.528 63.200 -0.009 0.000 1.236 56 S HN 0.659 nan 8.310 nan 0.000 0.669 57 N N 2.340 120.826 118.700 -0.357 0.000 2.419 57 N HA 0.559 5.299 4.740 0.000 0.000 0.264 57 N C -1.002 174.192 175.510 -0.527 0.000 1.031 57 N CA -0.522 52.176 53.050 -0.586 0.000 0.951 57 N CB 1.443 39.206 38.487 -1.207 0.000 1.101 57 N HN 0.323 nan 8.380 nan 0.000 0.488 58 L N 1.810 122.900 121.223 -0.221 0.000 2.380 58 L HA 0.222 4.562 4.340 0.000 0.000 0.273 58 L C 0.288 177.195 176.870 0.061 0.000 1.138 58 L CA -0.331 54.476 54.840 -0.055 0.000 0.832 58 L CB 0.567 42.631 42.059 0.008 0.000 1.124 58 L HN 0.497 nan 8.230 nan 0.000 0.454 59 E N 6.647 126.930 120.200 0.139 0.000 2.316 59 E HA 0.291 4.641 4.350 0.000 0.000 0.275 59 E C -2.381 174.289 176.600 0.117 0.000 1.029 59 E CA -1.850 54.683 56.400 0.222 0.000 0.871 59 E CB 0.612 30.392 29.700 0.133 0.000 1.022 59 E HN 0.389 nan 8.360 nan 0.000 0.418 60 P HA 0.080 nan 4.420 nan 0.000 0.264 60 P C 0.445 177.771 177.300 0.043 0.000 1.183 60 P CA 1.185 64.324 63.100 0.065 0.000 0.763 60 P CB 0.688 32.418 31.700 0.051 0.000 0.807 61 G N 2.063 110.886 108.800 0.038 0.000 2.195 61 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 61 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 61 G C 0.057 174.978 174.900 0.035 0.000 0.984 61 G CA -0.446 44.672 45.100 0.030 0.000 0.633 61 G HN 0.478 nan 8.290 nan 0.000 0.525 62 I N 2.773 123.368 120.570 0.041 0.000 2.392 62 I HA 0.354 4.524 4.170 0.000 0.000 0.295 62 I C -1.512 174.681 176.117 0.125 0.000 0.985 62 I CA -2.165 59.165 61.300 0.050 0.000 1.221 62 I CB 1.199 39.181 38.000 -0.030 0.000 1.366 62 I HN -0.042 nan 8.210 nan 0.000 0.467 63 P HA 0.155 nan 4.420 nan 0.000 0.272 63 P C 0.367 177.790 177.300 0.204 0.000 1.240 63 P CA -0.321 62.885 63.100 0.176 0.000 0.791 63 P CB 1.014 32.811 31.700 0.162 0.000 0.978 64 A N 2.302 125.175 122.820 0.089 0.000 2.015 64 A HA -0.190 4.130 4.320 0.000 0.000 0.219 64 A C 2.100 179.678 177.584 -0.010 0.000 1.163 64 A CA 1.285 53.350 52.037 0.047 0.000 0.646 64 A CB -0.956 18.050 19.000 0.011 0.000 0.806 64 A HN 0.682 nan 8.150 nan 0.000 0.448 65 R N -1.221 119.214 120.500 -0.108 0.000 2.200 65 R HA -0.088 4.252 4.340 0.000 0.000 0.234 65 R C -0.476 175.595 176.300 -0.382 0.000 1.127 65 R CA 0.719 56.651 56.100 -0.280 0.000 0.989 65 R CB -0.730 29.334 30.300 -0.393 0.000 0.869 65 R HN 0.390 nan 8.270 nan 0.000 0.459 66 F N 2.248 122.161 119.950 -0.062 0.000 2.424 66 F HA 0.226 4.753 4.527 0.000 0.000 0.356 66 F C 0.713 176.461 175.800 -0.087 0.000 1.110 66 F CA -0.423 57.525 58.000 -0.087 0.000 1.161 66 F CB 1.319 40.286 39.000 -0.054 0.000 1.115 66 F HN 0.064 nan 8.300 nan 0.000 0.507 67 S N 2.211 117.931 115.700 0.034 0.000 2.632 67 S HA 0.960 5.430 4.470 0.000 0.000 0.289 67 S C -0.588 173.982 174.600 -0.050 0.000 1.115 67 S CA -0.640 57.555 58.200 -0.007 0.000 0.889 67 S CB 2.012 65.189 63.200 -0.037 0.000 1.116 67 S HN 0.890 nan 8.310 nan 0.000 0.486 68 G N 0.236 109.021 108.800 -0.025 0.000 2.571 68 G HA2 0.724 4.684 3.960 0.000 0.000 0.304 68 G HA3 0.724 4.684 3.960 0.000 0.000 0.304 68 G C -0.766 174.170 174.900 0.060 0.000 1.314 68 G CA -0.300 44.802 45.100 0.004 0.000 0.975 68 G HN 1.635 nan 8.290 nan 0.000 0.485 69 S N -0.572 115.202 115.700 0.123 0.000 2.688 69 S HA 0.955 5.425 4.470 0.000 0.000 0.275 69 S C 0.078 174.783 174.600 0.174 0.000 1.175 69 S CA 0.369 58.637 58.200 0.113 0.000 0.818 69 S CB 1.495 64.714 63.200 0.032 0.000 1.157 69 S HN 2.742 nan 8.310 nan 0.000 0.482 70 G N -0.003 108.823 108.800 0.042 0.000 2.525 70 G HA2 0.442 4.402 3.960 0.000 0.000 0.685 70 G HA3 0.442 4.402 3.960 0.000 0.000 0.685 70 G C -0.456 174.273 174.900 -0.285 0.000 1.290 70 G CA 0.213 45.211 45.100 -0.170 0.000 0.915 70 G HN 2.531 nan 8.290 nan 0.000 0.548 71 S N -1.532 113.743 115.700 -0.709 0.000 2.578 71 S HA 0.913 5.383 4.470 0.000 0.000 0.272 71 S C 1.035 175.329 174.600 -0.509 0.000 1.145 71 S CA 0.730 58.662 58.200 -0.445 0.000 0.835 71 S CB 1.274 64.401 63.200 -0.120 0.000 1.104 71 S HN 3.180 nan 8.310 nan 0.000 0.458 72 G N 1.726 110.482 108.800 -0.074 0.000 3.487 72 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 72 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 72 G C 0.885 175.854 174.900 0.114 0.000 1.454 72 G CA 1.331 46.444 45.100 0.022 0.000 1.039 72 G HN 2.266 nan 8.290 nan 0.000 0.624 73 T N -2.499 112.042 114.554 -0.022 0.000 3.003 73 T HA 0.437 4.787 4.350 0.000 0.000 0.261 73 T C 0.045 174.770 174.700 0.041 0.000 1.003 73 T CA 1.009 63.170 62.100 0.102 0.000 0.917 73 T CB 0.844 69.753 68.868 0.068 0.000 1.084 73 T HN 0.442 nan 8.240 nan 0.000 0.522 74 D N 0.928 121.152 120.400 -0.294 0.000 2.549 74 D HA 0.539 5.179 4.640 0.000 0.000 0.251 74 D C -1.440 174.574 176.300 -0.475 0.000 1.153 74 D CA -0.296 53.586 54.000 -0.197 0.000 0.861 74 D CB 1.523 42.251 40.800 -0.121 0.000 1.207 74 D HN 0.189 nan 8.370 nan 0.000 0.543 75 F N 0.150 120.194 119.950 0.157 0.000 2.593 75 F HA 0.505 5.032 4.527 0.000 0.000 0.320 75 F C 0.632 176.630 175.800 0.331 0.000 1.060 75 F CA -0.707 57.440 58.000 0.244 0.000 0.940 75 F CB 2.474 41.644 39.000 0.283 0.000 1.268 75 F HN -0.089 nan 8.300 nan 0.000 0.475 76 T N 2.548 117.367 114.554 0.442 0.000 3.071 76 T HA 0.494 4.844 4.350 0.000 0.000 0.311 76 T C -1.937 172.682 174.700 -0.136 0.000 1.042 76 T CA -0.409 61.785 62.100 0.157 0.000 1.028 76 T CB 0.891 69.788 68.868 0.048 0.000 1.068 76 T HN 0.497 nan 8.240 nan 0.000 0.451 77 L N 5.954 126.790 121.223 -0.644 0.000 2.272 77 L HA 0.769 5.109 4.340 0.000 0.000 0.289 77 L C 0.219 176.809 176.870 -0.466 0.000 1.032 77 L CA 0.039 54.365 54.840 -0.856 0.000 0.810 77 L CB 1.150 42.220 42.059 -1.649 0.000 1.205 77 L HN 0.739 nan 8.230 nan 0.000 0.422 78 T N 2.779 117.154 114.554 -0.298 0.000 2.855 78 T HA 0.685 5.035 4.350 0.000 0.000 0.281 78 T C -0.142 174.413 174.700 -0.242 0.000 1.007 78 T CA -0.551 61.409 62.100 -0.233 0.000 1.009 78 T CB 1.039 69.810 68.868 -0.161 0.000 0.983 78 T HN 0.435 nan 8.240 nan 0.000 0.455 79 I N 3.726 124.128 120.570 -0.281 0.000 2.328 79 I HA 0.199 4.370 4.170 0.000 0.000 0.287 79 I C 1.706 177.652 176.117 -0.285 0.000 1.012 79 I CA -0.549 60.525 61.300 -0.377 0.000 1.195 79 I CB 1.640 39.382 38.000 -0.430 0.000 1.350 79 I HN 0.984 nan 8.210 nan 0.000 0.464 80 S N 3.727 119.265 115.700 -0.270 0.000 2.359 80 S HA -0.117 4.353 4.470 0.000 0.000 0.224 80 S C 0.857 175.362 174.600 -0.158 0.000 1.035 80 S CA 1.047 59.139 58.200 -0.181 0.000 1.018 80 S CB -0.200 62.909 63.200 -0.152 0.000 0.876 80 S HN 0.686 nan 8.310 nan 0.000 0.448 81 S N 0.592 116.184 115.700 -0.180 0.000 2.461 81 S HA 0.541 5.011 4.470 0.000 0.000 0.216 81 S C -0.517 173.993 174.600 -0.150 0.000 1.201 81 S CA -0.905 57.213 58.200 -0.137 0.000 1.171 81 S CB 0.084 63.223 63.200 -0.102 0.000 1.169 81 S HN 0.402 nan 8.310 nan 0.000 0.456 82 L N 2.942 124.080 121.223 -0.142 0.000 2.640 82 L HA 0.014 4.354 4.340 0.000 0.000 0.300 82 L C 0.620 177.444 176.870 -0.078 0.000 1.259 82 L CA 0.728 55.498 54.840 -0.117 0.000 0.879 82 L CB 0.233 42.249 42.059 -0.070 0.000 1.125 82 L HN 0.645 nan 8.230 nan 0.000 0.507 83 E N 4.028 124.195 120.200 -0.055 0.000 2.243 83 E HA 0.306 4.656 4.350 0.000 0.000 0.260 83 E C -1.846 174.762 176.600 0.013 0.000 0.985 83 E CA -1.996 54.391 56.400 -0.021 0.000 0.858 83 E CB 0.611 30.302 29.700 -0.015 0.000 1.210 83 E HN 0.270 nan 8.360 nan 0.000 0.411 84 P HA -0.064 nan 4.420 nan 0.000 0.229 84 P C 0.735 178.077 177.300 0.070 0.000 1.160 84 P CA 0.806 63.940 63.100 0.057 0.000 0.777 84 P CB 0.269 31.990 31.700 0.035 0.000 0.814 85 E N -0.373 119.834 120.200 0.013 0.000 2.516 85 E HA -0.115 4.235 4.350 0.000 0.000 0.199 85 E C 0.070 176.606 176.600 -0.107 0.000 1.069 85 E CA 0.796 57.160 56.400 -0.059 0.000 0.876 85 E CB -0.686 28.995 29.700 -0.031 0.000 0.843 85 E HN 0.277 nan 8.360 nan 0.000 0.530 86 D N 0.996 121.402 120.400 0.009 0.000 2.368 86 D HA 0.058 4.699 4.640 0.000 0.000 0.218 86 D C 0.109 176.522 176.300 0.189 0.000 1.112 86 D CA -0.325 53.751 54.000 0.126 0.000 0.834 86 D CB -0.399 40.518 40.800 0.195 0.000 0.953 86 D HN 0.229 nan 8.370 nan 0.000 0.505 87 F N 1.646 121.676 119.950 0.134 0.000 2.571 87 F HA 0.455 4.982 4.527 0.000 0.000 0.384 87 F C -0.010 175.845 175.800 0.091 0.000 1.058 87 F CA -1.333 56.740 58.000 0.123 0.000 1.200 87 F CB 0.223 39.263 39.000 0.067 0.000 1.077 87 F HN -0.079 nan 8.300 nan 0.000 0.558 88 A N 3.531 126.501 122.820 0.250 0.000 2.586 88 A HA 0.687 5.007 4.320 0.000 0.000 0.290 88 A C -1.626 175.951 177.584 -0.012 0.000 1.086 88 A CA -0.849 51.163 52.037 -0.041 0.000 0.665 88 A CB 1.072 19.760 19.000 -0.520 0.000 1.279 88 A HN 0.740 nan 8.150 nan 0.000 0.423 89 V N 1.347 121.201 119.914 -0.101 0.000 2.364 89 V HA 0.392 4.512 4.120 0.000 0.000 0.272 89 V C -1.142 174.786 176.094 -0.276 0.000 1.036 89 V CA -0.102 62.121 62.300 -0.128 0.000 0.880 89 V CB 0.237 31.985 31.823 -0.125 0.000 0.991 89 V HN 0.647 nan 8.190 nan 0.000 0.460 90 Y N 4.439 124.716 120.300 -0.037 0.000 2.320 90 Y HA 0.589 5.140 4.550 0.000 0.000 0.334 90 Y C -0.326 175.628 175.900 0.090 0.000 1.055 90 Y CA -0.422 57.758 58.100 0.135 0.000 1.143 90 Y CB 1.170 39.743 38.460 0.188 0.000 1.193 90 Y HN 0.534 nan 8.280 nan 0.000 0.477 91 Y N 1.756 122.365 120.300 0.515 0.000 2.376 91 Y HA 0.458 5.008 4.550 0.000 0.000 0.340 91 Y C 0.098 176.210 175.900 0.353 0.000 0.965 91 Y CA -1.553 56.812 58.100 0.442 0.000 1.078 91 Y CB 1.142 39.856 38.460 0.423 0.000 1.193 91 Y HN 0.737 nan 8.280 nan 0.000 0.452 92 c N 2.383 121.035 118.600 0.086 0.000 2.534 92 c HA 0.708 5.279 4.570 0.000 0.000 0.385 92 c C -0.335 173.599 174.090 -0.259 0.000 1.264 92 c CA -0.508 55.439 56.329 -0.635 0.000 2.342 92 c CB 1.020 42.777 42.510 -1.255 0.000 2.564 92 c HN 0.872 nan 8.230 nan 0.000 0.603 93 Q N 2.105 121.651 119.800 -0.423 0.000 2.268 93 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 93 Q C -1.150 174.607 176.000 -0.406 0.000 1.006 93 Q CA 0.025 55.522 55.803 -0.510 0.000 0.824 93 Q CB 2.043 30.382 28.738 -0.666 0.000 1.306 93 Q HN 1.030 nan 8.270 nan 0.000 0.424 94 Q N 1.273 120.883 119.800 -0.317 0.000 2.306 94 Q HA 0.668 5.008 4.340 0.000 0.000 0.241 94 Q C 0.201 176.139 176.000 -0.102 0.000 0.948 94 Q CA 0.070 55.765 55.803 -0.181 0.000 0.886 94 Q CB 1.154 29.844 28.738 -0.080 0.000 1.227 94 Q HN 0.706 nan 8.270 nan 0.000 0.457 95 G N 1.342 110.125 108.800 -0.028 0.000 3.839 95 G HA2 -0.035 3.925 3.960 0.000 0.000 0.286 95 G HA3 -0.035 3.925 3.960 0.000 0.000 0.286 95 G C 0.468 175.357 174.900 -0.017 0.000 1.005 95 G CA -0.086 44.938 45.100 -0.128 0.000 0.824 95 G HN 0.660 nan 8.290 nan 0.000 0.489 96 N N 1.712 120.485 118.700 0.122 0.000 2.109 96 N HA 0.000 4.740 4.740 0.000 0.000 0.188 96 N C 0.903 176.475 175.510 0.103 0.000 1.034 96 N CA 1.408 54.508 53.050 0.083 0.000 0.846 96 N CB 0.186 38.792 38.487 0.197 0.000 1.010 96 N HN 0.646 nan 8.380 nan 0.000 0.425 97 E N -1.817 118.474 120.200 0.152 0.000 2.433 97 E HA 0.384 4.734 4.350 0.000 0.000 0.278 97 E C -1.280 175.134 176.600 -0.310 0.000 0.976 97 E CA -1.000 55.406 56.400 0.010 0.000 0.793 97 E CB 1.554 31.239 29.700 -0.025 0.000 1.311 97 E HN -0.223 nan 8.360 nan 0.000 0.460 98 V N 2.206 121.754 119.914 -0.610 0.000 2.614 98 V HA 0.236 4.356 4.120 0.000 0.000 0.291 98 V C -1.963 173.919 176.094 -0.355 0.000 1.049 98 V CA -1.136 60.688 62.300 -0.795 0.000 1.038 98 V CB 0.505 31.926 31.823 -0.670 0.000 0.980 98 V HN 0.667 nan 8.190 nan 0.000 0.481 99 P HA 0.250 nan 4.420 nan 0.000 0.276 99 P C -0.722 176.429 177.300 -0.249 0.000 1.243 99 P CA -0.287 62.641 63.100 -0.286 0.000 0.768 99 P CB 0.093 31.722 31.700 -0.119 0.000 0.856 100 F N 1.788 121.716 119.950 -0.036 0.000 2.484 100 F HA 0.323 4.850 4.527 0.000 0.000 0.360 100 F C 1.501 177.266 175.800 -0.058 0.000 1.101 100 F CA 0.119 58.074 58.000 -0.075 0.000 1.251 100 F CB -0.037 38.907 39.000 -0.094 0.000 1.132 100 F HN 0.222 nan 8.300 nan 0.000 0.570 101 T N -0.118 114.473 114.554 0.060 0.000 2.906 101 T HA 0.755 5.106 4.350 0.000 0.000 0.295 101 T C -1.020 173.620 174.700 -0.100 0.000 1.075 101 T CA -0.866 61.266 62.100 0.054 0.000 1.005 101 T CB 1.564 70.464 68.868 0.053 0.000 1.136 101 T HN 0.195 nan 8.240 nan 0.000 0.498 102 F N 0.123 120.089 119.950 0.026 0.000 2.538 102 F HA 0.700 5.227 4.527 0.000 0.000 0.325 102 F C 1.244 177.092 175.800 0.081 0.000 1.066 102 F CA -0.465 57.557 58.000 0.037 0.000 0.946 102 F CB 1.821 40.824 39.000 0.004 0.000 1.199 102 F HN 1.031 nan 8.300 nan 0.000 0.473 103 G N 0.627 109.621 108.800 0.323 0.000 2.667 103 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 103 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 103 G C 0.431 175.541 174.900 0.349 0.000 1.212 103 G CA -0.421 44.840 45.100 0.268 0.000 0.874 103 G HN 0.679 nan 8.290 nan 0.000 0.561 104 Q N 0.066 120.004 119.800 0.231 0.000 2.451 104 Q HA 0.249 4.589 4.340 0.000 0.000 0.206 104 Q C 0.737 176.830 176.000 0.154 0.000 0.947 104 Q CA 0.940 56.863 55.803 0.200 0.000 0.937 104 Q CB -0.179 28.639 28.738 0.133 0.000 1.025 104 Q HN 1.760 nan 8.270 nan 0.000 0.511 105 G N -0.012 108.820 108.800 0.053 0.000 2.697 105 G HA2 -0.105 3.856 3.960 0.000 0.000 0.686 105 G HA3 -0.105 3.856 3.960 0.000 0.000 0.686 105 G C -1.034 173.818 174.900 -0.081 0.000 1.179 105 G CA -0.306 44.615 45.100 -0.299 0.000 0.765 105 G HN 0.155 nan 8.290 nan 0.000 0.649 106 T N 1.992 116.506 114.554 -0.067 0.000 2.937 106 T HA 0.504 4.854 4.350 0.000 0.000 0.297 106 T C -0.039 174.729 174.700 0.114 0.000 0.991 106 T CA -0.701 61.444 62.100 0.075 0.000 0.990 106 T CB 1.214 70.175 68.868 0.156 0.000 0.991 106 T HN 0.593 nan 8.240 nan 0.000 0.440 107 K N 2.795 123.260 120.400 0.108 0.000 2.257 107 K HA 0.419 4.739 4.320 0.000 0.000 0.270 107 K C -0.344 176.367 176.600 0.186 0.000 1.098 107 K CA -0.551 55.820 56.287 0.140 0.000 0.943 107 K CB 0.952 33.516 32.500 0.106 0.000 1.316 107 K HN 0.306 nan 8.250 nan 0.000 0.447 108 V N 3.582 123.662 119.914 0.276 0.000 2.421 108 V HA -0.008 4.112 4.120 0.000 0.000 0.271 108 V C 0.576 176.829 176.094 0.266 0.000 1.031 108 V CA 0.086 62.543 62.300 0.262 0.000 1.032 108 V CB 0.343 32.375 31.823 0.348 0.000 1.009 108 V HN 0.694 nan 8.190 nan 0.000 0.477 109 E N 5.347 125.671 120.200 0.207 0.000 2.231 109 E HA 0.395 4.745 4.350 0.000 0.000 0.277 109 E C -0.985 175.724 176.600 0.181 0.000 0.999 109 E CA -0.839 55.686 56.400 0.207 0.000 0.827 109 E CB 1.328 31.152 29.700 0.206 0.000 1.101 109 E HN 0.442 nan 8.360 nan 0.000 0.393 110 I N 3.383 124.049 120.570 0.160 0.000 2.428 110 I HA 0.245 4.415 4.170 0.000 0.000 0.296 110 I C 0.461 176.592 176.117 0.022 0.000 0.985 110 I CA -0.406 60.947 61.300 0.088 0.000 1.260 110 I CB 1.291 39.338 38.000 0.079 0.000 1.389 110 I HN 0.474 nan 8.210 nan 0.000 0.484 111 K N 5.730 126.115 120.400 -0.025 0.000 2.143 111 K HA 0.541 4.861 4.320 0.000 0.000 0.272 111 K C -0.202 176.204 176.600 -0.323 0.000 1.001 111 K CA -0.573 55.634 56.287 -0.134 0.000 0.915 111 K CB 1.913 34.411 32.500 -0.002 0.000 1.047 111 K HN 0.662 nan 8.250 nan 0.000 0.458 112 R N -0.742 119.363 120.500 -0.657 0.000 2.885 112 R HA 0.378 4.718 4.340 0.000 0.000 0.260 112 R C -0.231 175.892 176.300 -0.295 0.000 1.107 112 R CA -0.894 54.941 56.100 -0.441 0.000 0.978 112 R CB 0.457 30.474 30.300 -0.472 0.000 1.227 112 R HN 0.631 nan 8.270 nan 0.000 0.473 113 T N -1.274 113.207 114.554 -0.122 0.000 2.640 113 T HA 0.180 4.530 4.350 0.000 0.000 0.316 113 T C 0.582 175.336 174.700 0.091 0.000 1.036 113 T CA -0.642 61.457 62.100 -0.002 0.000 1.009 113 T CB 0.471 69.344 68.868 0.010 0.000 1.017 113 T HN 0.269 nan 8.240 nan 0.000 0.530 114 V N 1.119 121.123 119.914 0.150 0.000 2.649 114 V HA 0.584 4.704 4.120 0.000 0.000 0.292 114 V C 0.600 176.825 176.094 0.218 0.000 1.055 114 V CA -0.305 62.138 62.300 0.237 0.000 1.023 114 V CB 0.555 32.467 31.823 0.147 0.000 0.992 114 V HN 1.246 nan 8.190 nan 0.000 0.480 115 A N 3.956 126.971 122.820 0.324 0.000 2.374 115 A HA 0.855 5.175 4.320 0.000 0.000 0.305 115 A C -0.138 177.650 177.584 0.339 0.000 1.053 115 A CA -0.383 51.819 52.037 0.274 0.000 0.726 115 A CB 1.420 20.565 19.000 0.241 0.000 1.229 115 A HN 1.242 nan 8.150 nan 0.000 0.431 116 A N 4.213 127.171 122.820 0.231 0.000 2.366 116 A HA 0.689 5.009 4.320 0.000 0.000 0.272 116 A C -2.214 175.457 177.584 0.145 0.000 1.135 116 A CA -1.329 50.826 52.037 0.196 0.000 0.804 116 A CB -0.358 18.714 19.000 0.120 0.000 1.064 116 A HN 0.605 nan 8.150 nan 0.000 0.499 117 P HA 0.160 nan 4.420 nan 0.000 0.272 117 P C -0.450 176.856 177.300 0.011 0.000 1.223 117 P CA -0.079 63.020 63.100 -0.003 0.000 0.784 117 P CB 0.769 32.261 31.700 -0.348 0.000 0.923 118 S N 0.761 116.509 115.700 0.080 0.000 2.429 118 S HA 0.307 4.777 4.470 0.000 0.000 0.302 118 S C 0.083 174.660 174.600 -0.039 0.000 1.115 118 S CA -0.643 57.563 58.200 0.010 0.000 1.095 118 S CB 0.543 63.865 63.200 0.203 0.000 0.987 118 S HN 0.164 nan 8.310 nan 0.000 0.474 119 V N 4.831 124.601 119.914 -0.240 0.000 2.498 119 V HA 0.479 4.599 4.120 0.000 0.000 0.279 119 V C -0.659 175.148 176.094 -0.478 0.000 1.048 119 V CA -0.174 61.993 62.300 -0.223 0.000 0.967 119 V CB 0.267 31.958 31.823 -0.219 0.000 0.988 119 V HN 0.723 nan 8.190 nan 0.000 0.473 120 F N 4.531 124.448 119.950 -0.055 0.000 2.551 120 F HA 0.693 5.220 4.527 0.000 0.000 0.316 120 F C -0.306 175.385 175.800 -0.182 0.000 1.089 120 F CA -0.780 57.133 58.000 -0.145 0.000 0.915 120 F CB 1.989 40.918 39.000 -0.119 0.000 1.186 120 F HN 0.297 nan 8.300 nan 0.000 0.456 121 I N 2.766 123.246 120.570 -0.150 0.000 2.465 121 I HA 0.569 4.739 4.170 0.000 0.000 0.291 121 I C -1.796 174.243 176.117 -0.131 0.000 1.014 121 I CA -1.053 60.245 61.300 -0.004 0.000 1.093 121 I CB 0.996 39.046 38.000 0.083 0.000 1.267 121 I HN 0.395 nan 8.210 nan 0.000 0.431 122 F N 8.344 128.526 119.950 0.387 0.000 2.539 122 F HA 0.583 5.110 4.527 0.000 0.000 0.328 122 F C -2.265 173.689 175.800 0.257 0.000 1.148 122 F CA -1.743 56.413 58.000 0.260 0.000 0.940 122 F CB 1.776 40.877 39.000 0.169 0.000 1.194 122 F HN 0.311 nan 8.300 nan 0.000 0.438 123 P HA 0.292 nan 4.420 nan 0.000 0.279 123 P C -2.662 174.579 177.300 -0.099 0.000 1.252 123 P CA -1.845 61.118 63.100 -0.228 0.000 0.811 123 P CB 0.101 31.300 31.700 -0.835 0.000 1.035 124 P HA 0.022 nan 4.420 nan 0.000 0.265 124 P C 0.173 177.375 177.300 -0.164 0.000 1.193 124 P CA 0.204 63.165 63.100 -0.231 0.000 0.765 124 P CB -0.006 31.410 31.700 -0.472 0.000 0.823 125 S N 1.483 117.114 115.700 -0.115 0.000 2.576 125 S HA 0.017 4.487 4.470 0.000 0.000 0.272 125 S C 0.774 175.323 174.600 -0.085 0.000 1.352 125 S CA -0.087 58.063 58.200 -0.083 0.000 1.021 125 S CB 0.397 63.557 63.200 -0.066 0.000 0.887 125 S HN 0.327 nan 8.310 nan 0.000 0.542 126 D N 1.498 121.866 120.400 -0.055 0.000 2.084 126 D HA -0.058 4.582 4.640 0.000 0.000 0.196 126 D C 1.913 178.188 176.300 -0.041 0.000 0.985 126 D CA 1.805 55.782 54.000 -0.038 0.000 0.826 126 D CB -0.671 40.117 40.800 -0.020 0.000 0.978 126 D HN 0.814 nan 8.370 nan 0.000 0.456 127 E N 0.682 120.859 120.200 -0.038 0.000 2.136 127 E HA -0.280 4.070 4.350 0.000 0.000 0.208 127 E C 1.974 178.547 176.600 -0.046 0.000 1.035 127 E CA 1.467 57.845 56.400 -0.036 0.000 0.838 127 E CB -0.224 29.455 29.700 -0.036 0.000 0.748 127 E HN 0.359 nan 8.360 nan 0.000 0.459 128 Q N 0.025 119.787 119.800 -0.064 0.000 2.079 128 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 128 Q C 2.229 178.180 176.000 -0.081 0.000 0.974 128 Q CA 0.963 56.720 55.803 -0.077 0.000 0.840 128 Q CB -0.036 28.640 28.738 -0.103 0.000 0.898 128 Q HN 0.334 nan 8.270 nan 0.000 0.430 129 L N 0.577 121.747 121.223 -0.087 0.000 2.012 129 L HA -0.231 4.109 4.340 0.000 0.000 0.210 129 L C 2.355 179.207 176.870 -0.031 0.000 1.073 129 L CA 1.502 56.302 54.840 -0.067 0.000 0.748 129 L CB -0.293 41.741 42.059 -0.042 0.000 0.891 129 L HN 0.104 nan 8.230 nan 0.000 0.431 130 K N -0.298 120.088 120.400 -0.024 0.000 2.360 130 K HA -0.164 4.156 4.320 0.000 0.000 0.201 130 K C 2.157 178.747 176.600 -0.017 0.000 1.046 130 K CA 1.519 57.798 56.287 -0.014 0.000 0.940 130 K CB -0.213 32.280 32.500 -0.013 0.000 0.748 130 K HN 0.435 nan 8.250 nan 0.000 0.465 131 S N -0.950 114.735 115.700 -0.026 0.000 2.496 131 S HA 0.068 4.538 4.470 0.000 0.000 0.224 131 S C 1.424 176.011 174.600 -0.022 0.000 0.996 131 S CA 0.545 58.731 58.200 -0.025 0.000 0.927 131 S CB 0.377 63.559 63.200 -0.031 0.000 0.774 131 S HN 0.407 nan 8.310 nan 0.000 0.524 132 G N 0.562 109.347 108.800 -0.024 0.000 2.154 132 G HA2 -0.107 3.853 3.960 0.000 0.000 0.186 132 G HA3 -0.107 3.853 3.960 0.000 0.000 0.186 132 G C 0.108 174.995 174.900 -0.022 0.000 1.000 132 G CA 0.110 45.201 45.100 -0.015 0.000 0.664 132 G HN 1.350 nan 8.290 nan 0.000 0.513 133 T N -2.506 112.021 114.554 -0.045 0.000 2.896 133 T HA 0.921 5.272 4.350 0.000 0.000 0.297 133 T C -0.487 174.140 174.700 -0.120 0.000 1.108 133 T CA 0.173 62.236 62.100 -0.063 0.000 1.004 133 T CB 2.386 71.221 68.868 -0.055 0.000 1.159 133 T HN 1.843 nan 8.240 nan 0.000 0.499 134 A N 1.181 123.901 122.820 -0.166 0.000 2.359 134 A HA 0.758 5.078 4.320 0.000 0.000 0.303 134 A C -0.333 177.095 177.584 -0.260 0.000 1.066 134 A CA -0.805 51.046 52.037 -0.310 0.000 0.730 134 A CB 1.501 20.154 19.000 -0.578 0.000 1.211 134 A HN 0.793 nan 8.150 nan 0.000 0.439 135 S N 1.080 116.637 115.700 -0.238 0.000 2.498 135 S HA 0.562 5.032 4.470 0.000 0.000 0.317 135 S C -0.424 174.091 174.600 -0.142 0.000 1.090 135 S CA -0.459 57.640 58.200 -0.168 0.000 1.089 135 S CB 1.259 64.396 63.200 -0.105 0.000 0.997 135 S HN 0.658 nan 8.310 nan 0.000 0.470 136 V N 3.847 123.676 119.914 -0.141 0.000 2.417 136 V HA 0.576 4.696 4.120 0.000 0.000 0.291 136 V C -0.189 176.006 176.094 0.168 0.000 1.024 136 V CA -0.718 61.593 62.300 0.019 0.000 0.861 136 V CB 1.425 33.217 31.823 -0.051 0.000 0.985 136 V HN 0.618 nan 8.190 nan 0.000 0.436 137 V N 3.332 123.483 119.914 0.394 0.000 2.628 137 V HA 0.479 4.599 4.120 0.000 0.000 0.306 137 V C -0.294 176.167 176.094 0.613 0.000 1.045 137 V CA -0.509 62.070 62.300 0.466 0.000 0.905 137 V CB 1.962 33.960 31.823 0.292 0.000 0.997 137 V HN 1.035 nan 8.190 nan 0.000 0.436 138 c N 6.892 125.801 118.600 0.515 0.000 2.386 138 c HA 0.691 5.262 4.570 0.000 0.000 0.318 138 c C -0.673 173.551 174.090 0.224 0.000 1.128 138 c CA -0.650 55.838 56.329 0.265 0.000 1.438 138 c CB -0.162 42.269 42.510 -0.131 0.000 1.987 138 c HN 0.836 nan 8.230 nan 0.000 0.426 139 L N 7.095 128.500 121.223 0.303 0.000 2.264 139 L HA 0.717 5.057 4.340 0.000 0.000 0.289 139 L C -1.045 175.975 176.870 0.251 0.000 1.044 139 L CA 0.072 55.093 54.840 0.303 0.000 0.807 139 L CB 0.953 43.260 42.059 0.412 0.000 1.192 139 L HN 0.557 nan 8.230 nan 0.000 0.425 140 L N 5.417 126.757 121.223 0.196 0.000 2.262 140 L HA 0.479 4.819 4.340 0.000 0.000 0.288 140 L C -0.204 176.885 176.870 0.366 0.000 1.035 140 L CA -0.060 54.873 54.840 0.156 0.000 0.820 140 L CB 0.688 42.689 42.059 -0.097 0.000 1.204 140 L HN 0.622 nan 8.230 nan 0.000 0.424 141 N N 3.742 122.652 118.700 0.351 0.000 2.444 141 N HA 0.360 5.101 4.740 0.000 0.000 0.262 141 N C -0.771 174.925 175.510 0.310 0.000 0.974 141 N CA -0.188 53.055 53.050 0.322 0.000 0.933 141 N CB 0.517 39.188 38.487 0.307 0.000 1.137 141 N HN 0.425 nan 8.380 nan 0.000 0.498 142 N N 2.108 120.946 118.700 0.230 0.000 2.688 142 N HA -0.194 4.546 4.740 0.000 0.000 0.261 142 N C -1.410 174.227 175.510 0.210 0.000 1.116 142 N CA 0.812 53.942 53.050 0.134 0.000 0.689 142 N CB -1.646 36.912 38.487 0.118 0.000 0.882 142 N HN 0.524 nan 8.380 nan 0.000 0.554 143 F N -1.195 118.809 119.950 0.089 0.000 2.640 143 F HA 0.862 5.389 4.527 0.000 0.000 0.324 143 F C -0.667 175.287 175.800 0.256 0.000 1.077 143 F CA -1.267 56.790 58.000 0.096 0.000 0.965 143 F CB 1.551 40.478 39.000 -0.122 0.000 1.351 143 F HN 0.043 nan 8.300 nan 0.000 0.487 144 Y N 1.625 122.166 120.300 0.402 0.000 2.521 144 Y HA 0.496 5.047 4.550 0.000 0.000 0.328 144 Y C -2.998 173.193 175.900 0.485 0.000 1.151 144 Y CA -1.963 56.362 58.100 0.374 0.000 1.054 144 Y CB 2.380 40.935 38.460 0.159 0.000 1.338 144 Y HN 0.551 nan 8.280 nan 0.000 0.453 145 P HA 0.175 nan 4.420 nan 0.000 0.289 145 P C 0.090 177.363 177.300 -0.045 0.000 1.299 145 P CA -0.076 62.542 63.100 -0.803 0.000 0.766 145 P CB 1.115 32.489 31.700 -0.543 0.000 1.226 146 R N -0.432 119.936 120.500 -0.219 0.000 2.148 146 R HA -0.082 4.258 4.340 0.000 0.000 0.223 146 R C 0.523 176.854 176.300 0.052 0.000 1.088 146 R CA 0.670 56.622 56.100 -0.247 0.000 0.985 146 R CB -0.378 29.500 30.300 -0.702 0.000 0.880 146 R HN 0.460 nan 8.270 nan 0.000 0.451 147 E N 0.712 120.929 120.200 0.029 0.000 2.415 147 E HA 0.173 4.523 4.350 0.000 0.000 0.263 147 E C -1.635 175.040 176.600 0.125 0.000 0.995 147 E CA 0.305 56.730 56.400 0.041 0.000 0.915 147 E CB 0.961 30.663 29.700 0.002 0.000 0.951 147 E HN 0.306 nan 8.360 nan 0.000 0.449 148 A N 4.714 127.553 122.820 0.032 0.000 2.513 148 A HA 0.429 4.749 4.320 0.000 0.000 0.296 148 A C -1.224 176.323 177.584 -0.061 0.000 1.052 148 A CA -0.861 51.148 52.037 -0.047 0.000 0.714 148 A CB 1.008 19.862 19.000 -0.244 0.000 1.279 148 A HN 0.562 nan 8.150 nan 0.000 0.397 149 K N 1.820 122.179 120.400 -0.069 0.000 2.234 149 K HA 0.581 4.901 4.320 0.000 0.000 0.277 149 K C -1.419 175.112 176.600 -0.116 0.000 1.038 149 K CA -0.360 55.885 56.287 -0.070 0.000 0.888 149 K CB 1.519 33.987 32.500 -0.053 0.000 1.091 149 K HN 0.633 nan 8.250 nan 0.000 0.467 150 V N 6.311 126.153 119.914 -0.121 0.000 2.304 150 V HA 0.216 4.336 4.120 0.000 0.000 0.278 150 V C -1.037 174.938 176.094 -0.198 0.000 1.018 150 V CA -0.424 61.754 62.300 -0.204 0.000 0.814 150 V CB 1.217 32.903 31.823 -0.229 0.000 1.021 150 V HN 0.863 nan 8.190 nan 0.000 0.440 151 Q N 5.153 124.836 119.800 -0.195 0.000 2.256 151 Q HA 0.326 4.666 4.340 0.000 0.000 0.254 151 Q C -1.266 174.621 176.000 -0.189 0.000 0.916 151 Q CA -0.289 55.447 55.803 -0.113 0.000 0.932 151 Q CB 1.991 30.693 28.738 -0.060 0.000 1.207 151 Q HN 0.749 nan 8.270 nan 0.000 0.426 152 W N 2.645 123.937 121.300 -0.014 0.000 2.351 152 W HA 0.318 4.978 4.660 0.000 0.000 0.311 152 W C 0.134 176.634 176.519 -0.032 0.000 1.168 152 W CA -0.275 57.065 57.345 -0.009 0.000 1.200 152 W CB 0.972 30.446 29.460 0.023 0.000 1.221 152 W HN 0.250 nan 8.180 nan 0.000 0.519 153 K N 2.223 122.747 120.400 0.206 0.000 2.427 153 K HA 0.665 4.985 4.320 0.000 0.000 0.252 153 K C -1.468 175.131 176.600 -0.001 0.000 0.931 153 K CA -1.030 55.292 56.287 0.059 0.000 0.793 153 K CB 2.573 35.061 32.500 -0.020 0.000 1.211 153 K HN 0.123 nan 8.250 nan 0.000 0.426 154 V N 3.111 122.941 119.914 -0.140 0.000 2.462 154 V HA 0.132 4.252 4.120 0.000 0.000 0.288 154 V C -0.988 174.849 176.094 -0.429 0.000 1.020 154 V CA -0.825 61.242 62.300 -0.389 0.000 0.857 154 V CB 1.355 32.877 31.823 -0.502 0.000 1.013 154 V HN 0.908 nan 8.190 nan 0.000 0.431 155 D N 3.710 123.896 120.400 -0.357 0.000 2.723 155 D HA -0.196 4.445 4.640 0.000 0.000 0.236 155 D C 0.731 176.930 176.300 -0.167 0.000 1.138 155 D CA 1.258 55.118 54.000 -0.235 0.000 0.676 155 D CB -1.229 39.432 40.800 -0.232 0.000 1.069 155 D HN 1.187 nan 8.370 nan 0.000 0.430 156 N N -2.212 116.403 118.700 -0.142 0.000 2.730 156 N HA -0.198 4.542 4.740 0.000 0.000 0.266 156 N C -0.324 175.132 175.510 -0.090 0.000 0.949 156 N CA 1.155 54.146 53.050 -0.099 0.000 0.829 156 N CB -0.937 37.505 38.487 -0.074 0.000 0.916 156 N HN 0.606 nan 8.380 nan 0.000 0.558 157 A N 0.382 123.131 122.820 -0.119 0.000 2.256 157 A HA 0.505 4.825 4.320 0.000 0.000 0.317 157 A C 0.217 177.767 177.584 -0.057 0.000 1.318 157 A CA -0.824 51.157 52.037 -0.092 0.000 0.894 157 A CB 0.557 19.478 19.000 -0.132 0.000 1.165 157 A HN 0.539 nan 8.150 nan 0.000 0.525 158 L N 2.659 123.869 121.223 -0.022 0.000 2.500 158 L HA 0.143 4.484 4.340 0.000 0.000 0.272 158 L C 0.040 176.930 176.870 0.033 0.000 1.149 158 L CA -0.130 54.718 54.840 0.013 0.000 0.897 158 L CB 0.455 42.520 42.059 0.010 0.000 1.178 158 L HN 0.787 nan 8.230 nan 0.000 0.473 159 Q N 2.930 122.774 119.800 0.073 0.000 2.260 159 Q HA 0.494 4.835 4.340 0.000 0.000 0.242 159 Q C -0.557 175.497 176.000 0.089 0.000 0.932 159 Q CA -0.122 55.725 55.803 0.073 0.000 0.891 159 Q CB 1.876 30.660 28.738 0.078 0.000 1.222 159 Q HN 0.715 nan 8.270 nan 0.000 0.453 160 S N -0.689 115.048 115.700 0.062 0.000 2.537 160 S HA 0.624 5.095 4.470 0.000 0.000 0.270 160 S C 0.247 174.874 174.600 0.044 0.000 1.142 160 S CA -0.251 57.986 58.200 0.060 0.000 0.870 160 S CB 1.465 64.692 63.200 0.045 0.000 1.112 160 S HN 1.187 nan 8.310 nan 0.000 0.466 161 G N 2.312 111.140 108.800 0.047 0.000 2.212 161 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 161 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 161 G C 0.192 175.104 174.900 0.020 0.000 1.002 161 G CA 0.662 45.782 45.100 0.033 0.000 0.729 161 G HN 1.619 nan 8.290 nan 0.000 0.517 162 N N -0.792 117.915 118.700 0.011 0.000 2.365 162 N HA 0.351 5.091 4.740 0.000 0.000 0.257 162 N C -0.069 175.407 175.510 -0.057 0.000 1.287 162 N CA 0.531 53.569 53.050 -0.020 0.000 0.882 162 N CB 0.222 38.694 38.487 -0.025 0.000 1.250 162 N HN 1.008 nan 8.380 nan 0.000 0.507 163 S N -1.066 114.628 115.700 -0.011 0.000 2.537 163 S HA 0.539 5.009 4.470 0.000 0.000 0.271 163 S C -1.342 173.303 174.600 0.075 0.000 1.148 163 S CA -0.763 57.440 58.200 0.005 0.000 0.868 163 S CB 2.235 65.448 63.200 0.020 0.000 1.115 163 S HN 0.138 nan 8.310 nan 0.000 0.461 164 Q N 0.721 120.573 119.800 0.087 0.000 2.413 164 Q HA 0.564 4.904 4.340 0.000 0.000 0.276 164 Q C -1.034 175.034 176.000 0.113 0.000 1.099 164 Q CA -0.838 55.015 55.803 0.083 0.000 0.814 164 Q CB 2.499 31.267 28.738 0.050 0.000 1.379 164 Q HN 0.751 nan 8.270 nan 0.000 0.436 165 E N 0.394 120.649 120.200 0.091 0.000 2.222 165 E HA 0.634 4.985 4.350 0.000 0.000 0.267 165 E C -1.133 175.508 176.600 0.069 0.000 0.963 165 E CA -0.600 55.855 56.400 0.091 0.000 0.837 165 E CB 2.171 31.915 29.700 0.073 0.000 1.183 165 E HN 0.308 nan 8.360 nan 0.000 0.403 166 S N 0.646 116.389 115.700 0.072 0.000 2.533 166 S HA 0.476 4.946 4.470 0.000 0.000 0.271 166 S C -1.612 173.023 174.600 0.057 0.000 1.143 166 S CA -0.662 57.571 58.200 0.055 0.000 0.891 166 S CB 1.274 64.506 63.200 0.054 0.000 1.105 166 S HN 0.232 nan 8.310 nan 0.000 0.468 167 V N 3.436 123.370 119.914 0.035 0.000 2.656 167 V HA 0.592 4.712 4.120 0.000 0.000 0.307 167 V C 0.781 176.897 176.094 0.037 0.000 1.051 167 V CA -0.784 61.533 62.300 0.028 0.000 0.893 167 V CB 1.476 33.274 31.823 -0.041 0.000 0.999 167 V HN 1.024 nan 8.190 nan 0.000 0.426 168 T N 1.008 115.593 114.554 0.051 0.000 2.748 168 T HA 0.373 4.723 4.350 0.000 0.000 0.304 168 T C 0.022 174.763 174.700 0.068 0.000 1.041 168 T CA -0.228 61.899 62.100 0.045 0.000 1.033 168 T CB 1.040 69.923 68.868 0.025 0.000 0.995 168 T HN 0.726 nan 8.240 nan 0.000 0.536 169 E N -0.089 120.115 120.200 0.007 0.000 2.322 169 E HA 0.200 4.550 4.350 0.000 0.000 0.257 169 E C 0.208 176.627 176.600 -0.302 0.000 1.155 169 E CA -0.684 55.661 56.400 -0.092 0.000 0.936 169 E CB 0.622 30.243 29.700 -0.132 0.000 1.130 169 E HN 0.589 nan 8.360 nan 0.000 0.465 170 Q N 0.168 119.532 119.800 -0.726 0.000 2.333 170 Q HA 0.013 4.353 4.340 0.000 0.000 0.299 170 Q C -0.428 175.291 176.000 -0.467 0.000 1.067 170 Q CA 1.106 56.384 55.803 -0.875 0.000 0.943 170 Q CB 0.286 28.366 28.738 -1.097 0.000 1.233 170 Q HN 0.734 nan 8.270 nan 0.000 0.401 171 D N 0.732 120.987 120.400 -0.242 0.000 3.123 171 D HA 0.164 4.804 4.640 0.000 0.000 0.305 171 D C 0.300 176.621 176.300 0.036 0.000 1.373 171 D CA -0.207 53.763 54.000 -0.051 0.000 0.889 171 D CB 0.117 40.875 40.800 -0.070 0.000 1.070 171 D HN 0.476 nan 8.370 nan 0.000 0.494 172 S N -1.376 114.425 115.700 0.169 0.000 3.399 172 S HA 0.369 4.839 4.470 0.000 0.000 0.267 172 S C 1.405 176.048 174.600 0.072 0.000 1.088 172 S CA 0.435 58.719 58.200 0.140 0.000 1.306 172 S CB 0.141 63.487 63.200 0.243 0.000 1.601 172 S HN 0.747 nan 8.310 nan 0.000 0.558 173 K N 2.457 122.877 120.400 0.033 0.000 2.167 173 K HA 0.157 4.477 4.320 0.000 0.000 0.214 173 K C 0.420 177.017 176.600 -0.005 0.000 1.024 173 K CA 0.789 57.084 56.287 0.014 0.000 0.951 173 K CB -1.144 nan 32.500 nan 0.000 0.907 173 K HN 0.674 nan 8.250 nan 0.000 0.459 174 D N 1.258 121.647 120.400 -0.018 0.000 2.478 174 D HA 0.031 4.672 4.640 0.000 0.000 0.234 174 D C -0.157 176.096 176.300 -0.078 0.000 1.154 174 D CA 0.299 54.270 54.000 -0.048 0.000 0.874 174 D CB 1.120 41.895 40.800 -0.043 0.000 1.198 174 D HN 0.248 nan 8.370 nan 0.000 0.455 175 S N 0.287 115.908 115.700 -0.132 0.000 2.767 175 S HA 0.037 4.507 4.470 0.000 0.000 0.253 175 S C 0.747 175.147 174.600 -0.332 0.000 1.082 175 S CA -0.312 57.762 58.200 -0.211 0.000 1.148 175 S CB -0.146 62.915 63.200 -0.232 0.000 0.808 175 S HN 0.514 nan 8.310 nan 0.000 0.466 176 T N 0.515 114.908 114.554 -0.267 0.000 2.899 176 T HA 0.524 4.874 4.350 0.000 0.000 0.284 176 T C -0.556 173.865 174.700 -0.464 0.000 1.004 176 T CA -0.272 61.671 62.100 -0.261 0.000 1.043 176 T CB 0.413 69.214 68.868 -0.111 0.000 1.013 176 T HN 0.255 nan 8.240 nan 0.000 0.518 177 Y N 0.617 120.698 120.300 -0.364 0.000 2.528 177 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 177 Y C 0.764 176.296 175.900 -0.614 0.000 1.093 177 Y CA -0.811 56.967 58.100 -0.536 0.000 1.134 177 Y CB 2.388 40.387 38.460 -0.767 0.000 1.253 177 Y HN 0.610 nan 8.280 nan 0.000 0.478 178 S N 1.612 117.224 115.700 -0.147 0.000 2.599 178 S HA 0.727 5.197 4.470 0.000 0.000 0.287 178 S C -1.780 172.913 174.600 0.155 0.000 1.105 178 S CA -0.800 57.426 58.200 0.044 0.000 0.899 178 S CB 1.955 65.211 63.200 0.094 0.000 1.100 178 S HN 0.552 nan 8.310 nan 0.000 0.482 179 L N 2.013 123.428 121.223 0.319 0.000 2.455 179 L HA 0.729 5.069 4.340 0.000 0.000 0.264 179 L C -0.688 176.297 176.870 0.191 0.000 0.968 179 L CA -0.292 54.693 54.840 0.241 0.000 0.827 179 L CB 1.993 44.240 42.059 0.314 0.000 1.317 179 L HN 0.748 nan 8.230 nan 0.000 0.407 180 S N 2.619 118.409 115.700 0.150 0.000 2.525 180 S HA 0.709 5.179 4.470 0.000 0.000 0.290 180 S C -0.541 174.159 174.600 0.167 0.000 1.152 180 S CA -0.506 57.790 58.200 0.161 0.000 1.072 180 S CB 1.771 65.052 63.200 0.135 0.000 1.027 180 S HN 0.676 nan 8.310 nan 0.000 0.500 181 S N 1.395 117.231 115.700 0.225 0.000 2.502 181 S HA 0.652 5.122 4.470 0.000 0.000 0.304 181 S C -0.912 173.969 174.600 0.469 0.000 1.097 181 S CA -0.477 57.912 58.200 0.315 0.000 1.045 181 S CB 1.424 64.795 63.200 0.285 0.000 1.019 181 S HN 0.924 nan 8.310 nan 0.000 0.481 182 T N 5.278 120.030 114.554 0.331 0.000 2.930 182 T HA 0.442 4.792 4.350 0.000 0.000 0.313 182 T C -1.041 173.631 174.700 -0.047 0.000 1.019 182 T CA -0.507 61.695 62.100 0.170 0.000 1.004 182 T CB 0.320 69.244 68.868 0.093 0.000 0.987 182 T HN 0.545 nan 8.240 nan 0.000 0.456 183 L N 6.616 127.604 121.223 -0.391 0.000 2.278 183 L HA 0.630 4.970 4.340 0.000 0.000 0.287 183 L C 0.453 177.118 176.870 -0.341 0.000 1.072 183 L CA 0.169 54.644 54.840 -0.608 0.000 0.819 183 L CB 0.967 42.201 42.059 -1.374 0.000 1.176 183 L HN 0.740 nan 8.230 nan 0.000 0.435 184 T N 4.454 118.886 114.554 -0.203 0.000 2.797 184 T HA 0.700 5.051 4.350 0.000 0.000 0.279 184 T C -0.399 174.243 174.700 -0.097 0.000 0.991 184 T CA -0.678 61.339 62.100 -0.138 0.000 0.979 184 T CB 0.722 69.536 68.868 -0.089 0.000 0.943 184 T HN 0.506 nan 8.240 nan 0.000 0.444 185 L N 2.609 123.788 121.223 -0.074 0.000 2.309 185 L HA 0.668 5.008 4.340 0.000 0.000 0.261 185 L C 0.764 177.634 176.870 -0.001 0.000 1.021 185 L CA -1.376 53.462 54.840 -0.003 0.000 0.823 185 L CB 2.326 44.431 42.059 0.078 0.000 1.366 185 L HN 0.912 nan 8.230 nan 0.000 0.423 186 S N -0.113 115.604 115.700 0.029 0.000 2.600 186 S HA 0.098 4.568 4.470 0.000 0.000 0.265 186 S C 0.916 175.549 174.600 0.055 0.000 1.325 186 S CA -0.150 58.065 58.200 0.025 0.000 1.002 186 S CB 1.056 64.272 63.200 0.027 0.000 0.921 186 S HN 0.757 nan 8.310 nan 0.000 0.554 187 K N 1.040 121.465 120.400 0.042 0.000 2.063 187 K HA -0.122 4.198 4.320 0.000 0.000 0.208 187 K C 2.197 178.868 176.600 0.118 0.000 1.048 187 K CA 1.429 57.763 56.287 0.079 0.000 0.928 187 K CB -0.938 31.588 32.500 0.044 0.000 0.713 187 K HN 0.762 nan 8.250 nan 0.000 0.442 188 A N 1.517 124.380 122.820 0.071 0.000 1.902 188 A HA -0.191 4.129 4.320 0.000 0.000 0.217 188 A C 1.589 179.205 177.584 0.052 0.000 1.181 188 A CA 2.066 54.132 52.037 0.050 0.000 0.623 188 A CB -0.571 18.444 19.000 0.024 0.000 0.818 188 A HN 0.444 nan 8.150 nan 0.000 0.443 189 D N -1.926 118.525 120.400 0.085 0.000 2.183 189 D HA -0.109 4.531 4.640 0.000 0.000 0.203 189 D C 1.636 178.058 176.300 0.204 0.000 0.969 189 D CA 1.352 55.415 54.000 0.104 0.000 0.842 189 D CB -0.445 40.438 40.800 0.138 0.000 0.957 189 D HN 0.632 nan 8.370 nan 0.000 0.484 190 Y N 1.994 122.370 120.300 0.126 0.000 2.200 190 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 190 Y C 1.617 177.656 175.900 0.231 0.000 1.137 190 Y CA 1.633 59.859 58.100 0.211 0.000 1.163 190 Y CB -0.004 38.491 38.460 0.058 0.000 0.988 190 Y HN 0.030 nan 8.280 nan 0.000 0.518 191 E N 0.773 121.008 120.200 0.058 0.000 2.465 191 E HA 0.006 4.356 4.350 0.000 0.000 0.191 191 E C 0.602 177.161 176.600 -0.070 0.000 1.053 191 E CA 0.187 56.552 56.400 -0.059 0.000 0.869 191 E CB -0.296 29.430 29.700 0.043 0.000 0.977 191 E HN 0.560 nan 8.360 nan 0.000 0.483 192 K N 0.719 121.045 120.400 -0.124 0.000 2.811 192 K HA 0.207 4.527 4.320 0.000 0.000 0.217 192 K C -0.639 175.701 176.600 -0.434 0.000 1.115 192 K CA -0.443 55.698 56.287 -0.244 0.000 1.179 192 K CB 0.154 32.491 32.500 -0.272 0.000 0.994 192 K HN 0.005 nan 8.250 nan 0.000 0.464 193 H N 0.077 119.117 119.070 -0.049 0.000 3.038 193 H HA 0.163 4.719 4.556 0.000 0.000 0.362 193 H C -0.405 174.847 175.328 -0.126 0.000 1.167 193 H CA -0.886 55.094 56.048 -0.115 0.000 1.197 193 H CB 2.397 32.061 29.762 -0.163 0.000 1.840 193 H HN 0.061 nan 8.280 nan 0.000 0.540 194 K N 1.347 121.738 120.400 -0.016 0.000 2.102 194 K HA 0.230 4.550 4.320 0.000 0.000 0.208 194 K C -0.093 176.486 176.600 -0.034 0.000 1.027 194 K CA 0.491 56.775 56.287 -0.004 0.000 0.958 194 K CB 0.350 32.847 32.500 -0.004 0.000 0.819 194 K HN 0.220 nan 8.250 nan 0.000 0.453 195 V N 2.280 122.084 119.914 -0.184 0.000 2.432 195 V HA 0.243 4.364 4.120 0.000 0.000 0.275 195 V C -1.144 174.688 176.094 -0.436 0.000 1.043 195 V CA -0.430 61.767 62.300 -0.171 0.000 0.925 195 V CB 0.717 32.466 31.823 -0.124 0.000 0.985 195 V HN 0.220 nan 8.190 nan 0.000 0.466 196 Y N 3.214 123.377 120.300 -0.230 0.000 2.364 196 Y HA 0.754 5.304 4.550 0.000 0.000 0.340 196 Y C 0.292 175.955 175.900 -0.395 0.000 0.975 196 Y CA -0.471 57.422 58.100 -0.344 0.000 1.089 196 Y CB 2.094 40.203 38.460 -0.585 0.000 1.192 196 Y HN 0.693 nan 8.280 nan 0.000 0.454 197 A N 1.821 124.625 122.820 -0.028 0.000 2.520 197 A HA 0.717 5.037 4.320 0.000 0.000 0.298 197 A C -1.251 176.289 177.584 -0.073 0.000 1.051 197 A CA -0.794 51.196 52.037 -0.078 0.000 0.690 197 A CB 0.485 19.422 19.000 -0.104 0.000 1.281 197 A HN 0.971 nan 8.150 nan 0.000 0.402 198 c N 0.922 119.350 118.600 -0.288 0.000 2.369 198 c HA 0.844 5.414 4.570 0.000 0.000 0.322 198 c C -0.352 173.511 174.090 -0.379 0.000 1.258 198 c CA -0.600 55.376 56.329 -0.588 0.000 1.487 198 c CB 0.529 42.336 42.510 -1.172 0.000 2.165 198 c HN 0.973 nan 8.230 nan 0.000 0.483 199 E N 2.609 122.617 120.200 -0.321 0.000 2.179 199 E HA 0.670 5.020 4.350 0.000 0.000 0.275 199 E C -1.193 175.269 176.600 -0.229 0.000 0.945 199 E CA -0.442 55.825 56.400 -0.222 0.000 0.792 199 E CB 1.816 31.423 29.700 -0.155 0.000 1.125 199 E HN 0.744 nan 8.360 nan 0.000 0.397 200 V N 3.274 123.070 119.914 -0.196 0.000 2.540 200 V HA 0.387 4.507 4.120 0.000 0.000 0.302 200 V C -0.180 175.836 176.094 -0.129 0.000 1.035 200 V CA -0.776 61.410 62.300 -0.189 0.000 0.873 200 V CB 1.866 33.553 31.823 -0.227 0.000 0.992 200 V HN 0.722 nan 8.190 nan 0.000 0.428 201 T N 3.444 117.935 114.554 -0.104 0.000 2.855 201 T HA 0.754 5.104 4.350 0.000 0.000 0.281 201 T C -0.982 173.721 174.700 0.005 0.000 1.007 201 T CA -0.414 61.653 62.100 -0.054 0.000 1.009 201 T CB 1.195 70.032 68.868 -0.052 0.000 0.983 201 T HN 0.946 nan 8.240 nan 0.000 0.455 202 H N 0.127 119.130 119.070 -0.112 0.000 3.081 202 H HA 0.208 4.765 4.556 0.000 0.000 0.322 202 H C 0.541 175.835 175.328 -0.056 0.000 1.266 202 H CA -0.481 55.505 56.048 -0.104 0.000 1.279 202 H CB 1.101 30.763 29.762 -0.166 0.000 1.954 202 H HN 0.529 nan 8.280 nan 0.000 0.530 203 Q N 2.087 121.461 119.800 -0.709 0.000 2.135 203 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 203 Q C 1.668 177.518 176.000 -0.250 0.000 0.981 203 Q CA 1.535 57.090 55.803 -0.414 0.000 0.856 203 Q CB -0.025 28.486 28.738 -0.379 0.000 0.902 203 Q HN 0.798 nan 8.270 nan 0.000 0.425 204 G N 0.037 108.696 108.800 -0.234 0.000 2.679 204 G HA2 0.031 3.992 3.960 0.000 0.000 0.212 204 G HA3 0.031 3.992 3.960 0.000 0.000 0.212 204 G C 0.350 175.291 174.900 0.068 0.000 1.137 204 G CA 0.049 45.186 45.100 0.061 0.000 0.787 204 G HN 0.080 nan 8.290 nan 0.000 0.534 205 L N 1.296 122.542 121.223 0.039 0.000 2.287 205 L HA 0.222 4.562 4.340 0.000 0.000 0.287 205 L C 1.506 178.367 176.870 -0.014 0.000 1.022 205 L CA -0.655 54.195 54.840 0.015 0.000 0.814 205 L CB 2.004 44.071 42.059 0.013 0.000 1.217 205 L HN 0.116 nan 8.230 nan 0.000 0.420 206 S N 0.826 116.517 115.700 -0.014 0.000 2.370 206 S HA -0.091 4.379 4.470 0.000 0.000 0.226 206 S C 0.765 175.350 174.600 -0.026 0.000 1.033 206 S CA 0.855 59.043 58.200 -0.020 0.000 1.011 206 S CB -0.266 62.924 63.200 -0.016 0.000 0.852 206 S HN 0.712 nan 8.310 nan 0.000 0.457 207 S N 0.669 116.351 115.700 -0.029 0.000 2.549 207 S HA 0.657 5.127 4.470 0.000 0.000 0.280 207 S C -3.454 171.120 174.600 -0.043 0.000 1.109 207 S CA -1.931 56.248 58.200 -0.035 0.000 0.905 207 S CB 1.143 64.322 63.200 -0.034 0.000 1.081 207 S HN -0.064 nan 8.310 nan 0.000 0.477 208 P HA 0.135 nan 4.420 nan 0.000 0.261 208 P C -0.294 176.961 177.300 -0.075 0.000 1.173 208 P CA -0.176 62.885 63.100 -0.065 0.000 0.760 208 P CB 0.197 31.858 31.700 -0.066 0.000 0.783 209 V N 1.498 121.356 119.914 -0.093 0.000 2.547 209 V HA 0.833 4.953 4.120 0.000 0.000 0.299 209 V C -0.217 175.799 176.094 -0.130 0.000 1.040 209 V CA -0.393 61.844 62.300 -0.105 0.000 0.913 209 V CB 1.846 33.602 31.823 -0.111 0.000 0.992 209 V HN 0.645 nan 8.190 nan 0.000 0.449 210 T N 2.404 116.883 114.554 -0.124 0.000 2.863 210 T HA 0.683 5.034 4.350 0.000 0.000 0.285 210 T C -0.655 173.962 174.700 -0.138 0.000 1.009 210 T CA -0.844 61.172 62.100 -0.140 0.000 0.989 210 T CB 1.826 70.622 68.868 -0.120 0.000 1.004 210 T HN 0.766 nan 8.240 nan 0.000 0.455 211 K N 2.210 122.516 120.400 -0.156 0.000 2.207 211 K HA 0.780 5.101 4.320 0.000 0.000 0.255 211 K C -0.628 175.903 176.600 -0.115 0.000 0.941 211 K CA -0.753 55.455 56.287 -0.131 0.000 0.825 211 K CB 2.091 34.502 32.500 -0.148 0.000 1.119 211 K HN 0.792 nan 8.250 nan 0.000 0.430 212 S N 1.420 117.075 115.700 -0.076 0.000 2.588 212 S HA 0.757 5.227 4.470 0.000 0.000 0.275 212 S C -1.025 173.584 174.600 0.014 0.000 1.130 212 S CA -0.853 57.288 58.200 -0.099 0.000 0.855 212 S CB 0.998 64.152 63.200 -0.076 0.000 1.116 212 S HN 0.481 nan 8.310 nan 0.000 0.472 213 F N -0.309 119.717 119.950 0.127 0.000 2.675 213 F HA 0.895 5.422 4.527 0.000 0.000 0.324 213 F C -1.007 174.886 175.800 0.155 0.000 1.106 213 F CA -1.279 56.794 58.000 0.121 0.000 0.970 213 F CB 0.596 39.672 39.000 0.127 0.000 1.385 213 F HN 0.528 nan 8.300 nan 0.000 0.489 214 N N -0.982 118.040 118.700 0.537 0.000 2.321 214 N HA 0.419 5.159 4.740 0.000 0.000 0.290 214 N C -1.676 174.049 175.510 0.358 0.000 1.212 214 N CA -1.200 52.121 53.050 0.452 0.000 0.767 214 N CB 1.307 39.918 38.487 0.207 0.000 1.494 214 N HN 0.582 nan 8.380 nan 0.000 0.479 215 R N 0.711 121.377 120.500 0.277 0.000 2.413 215 R HA 0.479 4.819 4.340 0.000 0.000 0.333 215 R C 0.259 176.611 176.300 0.087 0.000 1.074 215 R CA 0.284 56.473 56.100 0.147 0.000 0.982 215 R CB -0.916 29.441 30.300 0.095 0.000 0.981 215 R HN 0.903 nan 8.270 nan 0.000 0.452 216 G N 0.000 108.834 108.800 0.057 0.000 5.446 216 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 216 G CA 0.000 45.125 45.100 0.042 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925