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 3gbn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGGPFR SYAISWVRQA PGQGPEWMGG DATA SEQUENCE IPIFGTTKYA PKFQGRVTIT ADDFAGTVYM ELRSEDTAMY YcAKHMGYQM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLXXXXXX XXXXXXXXXX GCLVKDYFPE DATA SEQUENCE PVTXXXXXXX XXXXXXXXXX XXTFPAVLQS XSGLYSLS 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 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2 V N 2.599 122.492 119.914 -0.036 0.000 2.788 2 V HA -0.016 4.100 4.120 -0.007 0.000 0.307 2 V C -0.025 176.054 176.094 -0.025 0.000 1.069 2 V CA 0.707 62.991 62.300 -0.027 0.000 1.173 2 V CB 0.693 32.472 31.823 -0.075 0.000 0.925 2 V HN 0.470 nan 8.190 nan 0.000 0.492 3 Q N 3.865 123.663 119.800 -0.003 0.000 2.342 3 Q HA 0.605 4.941 4.340 -0.007 0.000 0.267 3 Q C -1.581 174.417 176.000 -0.003 0.000 1.038 3 Q CA -1.040 54.763 55.803 -0.001 0.000 0.832 3 Q CB 2.483 31.227 28.738 0.009 0.000 1.323 3 Q HN 0.377 nan 8.270 nan 0.000 0.448 4 L N 2.256 123.473 121.223 -0.010 0.000 2.319 4 L HA 0.461 4.796 4.340 -0.007 0.000 0.281 4 L C -0.854 176.011 176.870 -0.008 0.000 1.005 4 L CA -0.625 54.199 54.840 -0.028 0.000 0.828 4 L CB 1.923 43.939 42.059 -0.072 0.000 1.227 4 L HN 0.417 nan 8.230 nan 0.000 0.415 5 V N 3.478 123.388 119.914 -0.006 0.000 2.448 5 V HA 0.487 4.603 4.120 -0.007 0.000 0.295 5 V C 0.025 176.131 176.094 0.021 0.000 1.025 5 V CA -0.872 61.437 62.300 0.015 0.000 0.859 5 V CB 1.830 33.664 31.823 0.018 0.000 0.988 5 V HN 0.671 nan 8.190 nan 0.000 0.431 6 E N 2.096 122.323 120.200 0.046 0.000 2.222 6 E HA 0.516 4.862 4.350 -0.007 0.000 0.272 6 E C -0.020 176.626 176.600 0.077 0.000 0.982 6 E CA -0.541 55.910 56.400 0.085 0.000 0.842 6 E CB 1.717 31.491 29.700 0.124 0.000 1.144 6 E HN 0.778 nan 8.360 nan 0.000 0.397 7 S N 0.472 116.226 115.700 0.090 0.000 2.606 7 S HA 0.309 4.775 4.470 -0.007 0.000 0.257 7 S C 0.675 175.305 174.600 0.051 0.000 1.327 7 S CA -0.617 57.621 58.200 0.063 0.000 0.984 7 S CB 0.690 63.929 63.200 0.064 0.000 0.941 7 S HN 0.599 nan 8.310 nan 0.000 0.576 8 G N -0.572 108.248 108.800 0.033 0.000 2.616 8 G HA2 0.533 4.489 3.960 -0.007 0.000 0.268 8 G HA3 0.533 4.489 3.960 -0.007 0.000 0.268 8 G C 0.182 175.090 174.900 0.014 0.000 1.213 8 G CA -0.587 44.526 45.100 0.022 0.000 0.926 8 G HN 1.193 nan 8.290 nan 0.000 0.523 9 A N -0.100 122.725 122.820 0.008 0.000 2.555 9 A HA 0.436 4.752 4.320 -0.007 0.000 0.233 9 A C 0.340 177.920 177.584 -0.007 0.000 1.060 9 A CA 0.391 52.430 52.037 0.003 0.000 0.759 9 A CB 0.156 19.154 19.000 -0.004 0.000 0.995 9 A HN 0.563 nan 8.150 nan 0.000 0.506 10 E N 0.507 120.701 120.200 -0.010 0.000 2.293 10 E HA 0.535 4.881 4.350 -0.007 0.000 0.270 10 E C -1.501 175.099 176.600 0.001 0.000 0.879 10 E CA -0.650 55.739 56.400 -0.017 0.000 0.756 10 E CB 2.126 31.798 29.700 -0.048 0.000 1.208 10 E HN 0.324 nan 8.360 nan 0.000 0.428 11 V N 2.908 122.828 119.914 0.011 0.000 2.487 11 V HA 0.459 4.574 4.120 -0.007 0.000 0.298 11 V C -0.191 175.944 176.094 0.069 0.000 1.028 11 V CA -0.789 61.544 62.300 0.054 0.000 0.860 11 V CB 1.692 33.535 31.823 0.034 0.000 0.991 11 V HN 0.445 nan 8.190 nan 0.000 0.427 12 K N 3.004 123.453 120.400 0.083 0.000 2.482 12 K HA 0.620 4.935 4.320 -0.007 0.000 0.257 12 K C -1.033 175.605 176.600 0.063 0.000 0.969 12 K CA -0.971 55.347 56.287 0.051 0.000 0.842 12 K CB 2.788 35.292 32.500 0.008 0.000 1.359 12 K HN 0.445 nan 8.250 nan 0.000 0.441 13 K N 1.451 121.872 120.400 0.035 0.000 2.098 13 K HA 0.391 4.707 4.320 -0.007 0.000 0.261 13 K C -2.428 174.175 176.600 0.005 0.000 0.987 13 K CA -1.969 54.328 56.287 0.016 0.000 0.916 13 K CB 0.412 32.914 32.500 0.004 0.000 1.039 13 K HN 0.246 nan 8.250 nan 0.000 0.455 14 P HA -0.063 nan 4.420 nan 0.000 0.265 14 P C 0.714 178.009 177.300 -0.008 0.000 1.187 14 P CA 0.867 63.965 63.100 -0.004 0.000 0.766 14 P CB 0.342 32.035 31.700 -0.011 0.000 0.820 15 G N 1.235 110.030 108.800 -0.008 0.000 2.241 15 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.244 15 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.244 15 G C 0.527 175.416 174.900 -0.018 0.000 0.998 15 G CA 0.424 45.516 45.100 -0.013 0.000 0.621 15 G HN 0.791 nan 8.290 nan 0.000 0.519 16 S N -0.472 115.217 115.700 -0.018 0.000 2.646 16 S HA 0.828 5.293 4.470 -0.007 0.000 0.273 16 S C 0.242 174.819 174.600 -0.039 0.000 1.168 16 S CA 0.480 58.664 58.200 -0.025 0.000 1.013 16 S CB 1.815 65.003 63.200 -0.020 0.000 1.098 16 S HN 0.881 nan 8.310 nan 0.000 0.544 17 S N -0.820 114.848 115.700 -0.052 0.000 2.568 17 S HA 0.760 5.226 4.470 -0.007 0.000 0.293 17 S C -1.277 173.266 174.600 -0.094 0.000 1.089 17 S CA -0.690 57.463 58.200 -0.078 0.000 0.945 17 S CB 1.683 64.835 63.200 -0.080 0.000 1.077 17 S HN 0.802 nan 8.310 nan 0.000 0.485 18 V N 1.924 121.755 119.914 -0.138 0.000 2.789 18 V HA 0.667 4.783 4.120 -0.007 0.000 0.311 18 V C -1.351 174.621 176.094 -0.203 0.000 1.073 18 V CA -0.673 61.528 62.300 -0.165 0.000 0.921 18 V CB 1.935 33.632 31.823 -0.211 0.000 1.009 18 V HN 0.837 nan 8.190 nan 0.000 0.426 19 K N 4.811 125.110 120.400 -0.168 0.000 2.450 19 K HA 0.742 5.058 4.320 -0.007 0.000 0.257 19 K C -1.643 174.876 176.600 -0.134 0.000 0.953 19 K CA -0.473 55.717 56.287 -0.163 0.000 0.844 19 K CB 1.862 34.300 32.500 -0.102 0.000 1.103 19 K HN 0.563 nan 8.250 nan 0.000 0.429 20 V N 2.831 122.603 119.914 -0.237 0.000 2.630 20 V HA 0.434 4.550 4.120 -0.007 0.000 0.305 20 V C -0.177 175.886 176.094 -0.052 0.000 1.046 20 V CA -0.680 61.517 62.300 -0.171 0.000 0.934 20 V CB 1.705 33.344 31.823 -0.307 0.000 1.003 20 V HN 0.941 nan 8.190 nan 0.000 0.451 21 S N 2.408 118.173 115.700 0.107 0.000 2.607 21 S HA 0.686 5.151 4.470 -0.007 0.000 0.303 21 S C -0.753 173.963 174.600 0.194 0.000 1.086 21 S CA -0.721 57.506 58.200 0.045 0.000 0.995 21 S CB 1.764 64.921 63.200 -0.072 0.000 1.084 21 S HN 0.941 nan 8.310 nan 0.000 0.507 22 c N 2.471 121.118 118.600 0.077 0.000 2.432 22 c HA 0.678 5.244 4.570 -0.007 0.000 0.334 22 c C -0.653 173.383 174.090 -0.089 0.000 1.155 22 c CA -0.519 55.808 56.329 -0.002 0.000 1.335 22 c CB 0.102 42.522 42.510 -0.149 0.000 1.964 22 c HN 1.090 nan 8.230 nan 0.000 0.444 23 K N 4.581 124.946 120.400 -0.058 0.000 2.240 23 K HA 0.712 5.028 4.320 -0.007 0.000 0.271 23 K C -0.085 176.500 176.600 -0.025 0.000 1.018 23 K CA -0.137 56.121 56.287 -0.048 0.000 0.874 23 K CB 1.256 33.744 32.500 -0.021 0.000 1.098 23 K HN 0.862 nan 8.250 nan 0.000 0.458 24 A N 3.049 125.861 122.820 -0.014 0.000 2.328 24 A HA 0.307 4.623 4.320 -0.007 0.000 0.284 24 A C -0.005 177.602 177.584 0.038 0.000 1.160 24 A CA -0.523 51.530 52.037 0.027 0.000 0.818 24 A CB 0.477 19.528 19.000 0.085 0.000 1.087 24 A HN 0.870 nan 8.150 nan 0.000 0.504 25 S N 2.169 117.894 115.700 0.042 0.000 2.600 25 S HA 0.638 5.104 4.470 -0.007 0.000 0.265 25 S C 0.868 175.504 174.600 0.061 0.000 1.325 25 S CA 0.240 58.465 58.200 0.043 0.000 1.002 25 S CB 0.479 63.700 63.200 0.034 0.000 0.921 25 S HN 2.684 nan 8.310 nan 0.000 0.554 26 G N 0.992 109.825 108.800 0.055 0.000 2.542 26 G HA2 0.319 4.274 3.960 -0.007 0.000 0.235 26 G HA3 0.319 4.274 3.960 -0.007 0.000 0.235 26 G C 0.754 175.694 174.900 0.067 0.000 1.286 26 G CA 0.263 45.400 45.100 0.062 0.000 0.904 26 G HN 2.621 nan 8.290 nan 0.000 0.577 27 G N -0.766 108.078 108.800 0.073 0.000 2.531 27 G HA2 0.042 3.997 3.960 -0.007 0.000 0.274 27 G HA3 0.042 3.997 3.960 -0.007 0.000 0.274 27 G C -0.128 174.827 174.900 0.093 0.000 1.159 27 G CA 1.662 46.808 45.100 0.077 0.000 0.969 27 G HN 1.724 nan 8.290 nan 0.000 0.554 28 P HA 0.267 nan 4.420 nan 0.000 0.230 28 P C 0.615 177.940 177.300 0.041 0.000 1.168 28 P CA 0.504 63.655 63.100 0.085 0.000 0.793 28 P CB 0.078 31.838 31.700 0.100 0.000 0.851 29 F N 1.353 121.210 119.950 -0.156 0.000 2.450 29 F HA 0.265 4.788 4.527 -0.007 0.000 0.339 29 F C 1.493 177.181 175.800 -0.187 0.000 1.146 29 F CA 0.082 57.964 58.000 -0.197 0.000 1.267 29 F CB 0.375 39.240 39.000 -0.224 0.000 1.178 29 F HN -0.290 nan 8.300 nan 0.000 0.585 30 R N 0.017 120.438 120.500 -0.132 0.000 2.686 30 R HA 0.342 4.678 4.340 -0.007 0.000 0.286 30 R C 0.205 176.318 176.300 -0.313 0.000 0.969 30 R CA -0.393 55.464 56.100 -0.405 0.000 0.898 30 R CB 1.811 31.636 30.300 -0.792 0.000 1.183 30 R HN 0.696 nan 8.270 nan 0.000 0.456 31 S N 0.686 116.237 115.700 -0.248 0.000 2.577 31 S HA 0.081 4.547 4.470 -0.007 0.000 0.219 31 S C -0.068 174.561 174.600 0.049 0.000 0.962 31 S CA -0.275 57.901 58.200 -0.040 0.000 0.921 31 S CB -0.195 63.046 63.200 0.069 0.000 0.789 31 S HN 0.552 nan 8.310 nan 0.000 0.497 32 Y N -0.697 119.663 120.300 0.100 0.000 2.536 32 Y HA 0.902 5.447 4.550 -0.007 0.000 0.347 32 Y C -0.057 175.908 175.900 0.108 0.000 1.000 32 Y CA -2.204 55.963 58.100 0.112 0.000 1.051 32 Y CB 0.535 39.041 38.460 0.075 0.000 1.259 32 Y HN 0.084 nan 8.280 nan 0.000 0.468 33 A N 2.844 125.846 122.820 0.303 0.000 2.313 33 A HA 0.733 5.049 4.320 -0.007 0.000 0.261 33 A C -0.658 177.169 177.584 0.405 0.000 1.090 33 A CA -0.586 51.603 52.037 0.254 0.000 0.807 33 A CB 0.132 19.206 19.000 0.125 0.000 1.055 33 A HN 0.774 nan 8.150 nan 0.000 0.492 34 I N 0.324 121.060 120.570 0.278 0.000 2.619 34 I HA 0.328 4.494 4.170 -0.007 0.000 0.292 34 I C -0.144 176.049 176.117 0.127 0.000 1.100 34 I CA -0.133 61.249 61.300 0.137 0.000 1.043 34 I CB 2.430 40.435 38.000 0.008 0.000 1.239 34 I HN 0.591 nan 8.210 nan 0.000 0.420 35 S N 3.327 119.030 115.700 0.005 0.000 2.648 35 S HA 0.589 5.055 4.470 -0.007 0.000 0.305 35 S C -1.604 172.820 174.600 -0.294 0.000 1.094 35 S CA -0.510 57.741 58.200 0.086 0.000 0.983 35 S CB 1.520 64.992 63.200 0.454 0.000 1.101 35 S HN 0.386 nan 8.310 nan 0.000 0.514 36 W N 1.016 122.264 121.300 -0.087 0.000 2.529 36 W HA 0.677 5.333 4.660 -0.007 0.000 0.321 36 W C -1.030 175.422 176.519 -0.112 0.000 1.047 36 W CA -0.473 56.823 57.345 -0.082 0.000 1.216 36 W CB 1.181 30.600 29.460 -0.068 0.000 1.357 36 W HN 0.242 nan 8.180 nan 0.000 0.489 37 V N 4.108 124.153 119.914 0.219 0.000 2.760 37 V HA 0.606 4.722 4.120 -0.007 0.000 0.309 37 V C -0.234 176.030 176.094 0.284 0.000 1.077 37 V CA -1.307 61.139 62.300 0.242 0.000 0.910 37 V CB 1.810 33.813 31.823 0.300 0.000 1.008 37 V HN 0.601 nan 8.190 nan 0.000 0.424 38 R N 3.188 123.755 120.500 0.112 0.000 2.892 38 R HA 0.856 5.191 4.340 -0.007 0.000 0.265 38 R C -1.079 175.231 176.300 0.016 0.000 1.025 38 R CA -0.903 55.118 56.100 -0.132 0.000 0.982 38 R CB 2.325 32.231 30.300 -0.657 0.000 1.185 38 R HN 0.639 nan 8.270 nan 0.000 0.484 39 Q N 1.622 121.391 119.800 -0.052 0.000 2.374 39 Q HA 0.435 4.771 4.340 -0.007 0.000 0.250 39 Q C -1.582 174.413 176.000 -0.008 0.000 0.918 39 Q CA -0.513 55.323 55.803 0.054 0.000 0.778 39 Q CB 2.125 30.984 28.738 0.200 0.000 1.328 39 Q HN 0.862 nan 8.270 nan 0.000 0.445 40 A N 4.821 127.646 122.820 0.008 0.000 2.386 40 A HA 0.626 4.941 4.320 -0.007 0.000 0.248 40 A C -2.306 175.302 177.584 0.041 0.000 1.082 40 A CA -1.037 51.014 52.037 0.024 0.000 0.789 40 A CB 0.028 19.056 19.000 0.046 0.000 1.025 40 A HN 0.594 nan 8.150 nan 0.000 0.490 41 P HA 0.240 nan 4.420 nan 0.000 0.275 41 P C -0.017 177.310 177.300 0.046 0.000 1.228 41 P CA 0.144 63.272 63.100 0.047 0.000 0.786 41 P CB 1.036 32.767 31.700 0.052 0.000 0.927 42 G N 2.730 111.554 108.800 0.041 0.000 3.005 42 G HA2 0.289 4.245 3.960 -0.007 0.000 0.342 42 G HA3 0.289 4.245 3.960 -0.007 0.000 0.342 42 G C -0.175 174.747 174.900 0.037 0.000 1.101 42 G CA -0.316 44.806 45.100 0.038 0.000 1.225 42 G HN 0.389 nan 8.290 nan 0.000 0.462 43 Q N 0.454 120.280 119.800 0.043 0.000 2.495 43 Q HA 0.603 4.939 4.340 -0.007 0.000 0.283 43 Q C 0.363 176.394 176.000 0.051 0.000 1.097 43 Q CA -0.961 54.870 55.803 0.046 0.000 0.836 43 Q CB 2.230 31.001 28.738 0.054 0.000 1.426 43 Q HN 0.453 nan 8.270 nan 0.000 0.459 44 G N 0.991 109.824 108.800 0.055 0.000 2.599 44 G HA2 0.427 4.383 3.960 -0.007 0.000 0.264 44 G HA3 0.427 4.383 3.960 -0.007 0.000 0.264 44 G C -2.406 172.549 174.900 0.093 0.000 1.200 44 G CA -0.714 44.423 45.100 0.061 0.000 0.896 44 G HN 0.273 nan 8.290 nan 0.000 0.536 45 P HA 0.263 nan 4.420 nan 0.000 0.272 45 P C -0.728 176.693 177.300 0.202 0.000 1.223 45 P CA -0.120 63.081 63.100 0.168 0.000 0.784 45 P CB 0.977 32.790 31.700 0.188 0.000 0.923 46 E N 0.312 120.657 120.200 0.242 0.000 2.246 46 E HA 0.181 4.526 4.350 -0.007 0.000 0.266 46 E C -1.401 175.418 176.600 0.364 0.000 0.880 46 E CA -0.604 55.980 56.400 0.307 0.000 0.762 46 E CB 1.308 31.209 29.700 0.335 0.000 1.180 46 E HN 0.413 nan 8.360 nan 0.000 0.416 47 W N 5.332 126.762 121.300 0.216 0.000 2.303 47 W HA 0.129 4.784 4.660 -0.007 0.000 0.318 47 W C 0.325 176.999 176.519 0.258 0.000 1.362 47 W CA 0.187 57.653 57.345 0.202 0.000 1.234 47 W CB 0.521 30.086 29.460 0.175 0.000 1.248 47 W HN 0.698 nan 8.180 nan 0.000 0.546 48 M N 4.426 123.801 119.600 -0.374 0.000 2.412 48 M HA 0.301 4.777 4.480 -0.007 0.000 0.263 48 M C 1.093 176.954 176.300 -0.732 0.000 1.122 48 M CA 1.359 56.384 55.300 -0.458 0.000 1.179 48 M CB -0.096 32.203 32.600 -0.503 0.000 1.335 48 M HN 0.563 nan 8.290 nan 0.000 0.465 49 G N -1.127 106.910 108.800 -1.273 0.000 2.313 49 G HA2 0.478 4.434 3.960 -0.007 0.000 0.296 49 G HA3 0.478 4.434 3.960 -0.007 0.000 0.296 49 G C -1.631 173.043 174.900 -0.377 0.000 1.356 49 G CA -0.384 44.062 45.100 -1.090 0.000 0.833 49 G HN 0.401 nan 8.290 nan 0.000 0.552 50 G N -1.392 107.410 108.800 0.002 0.000 2.649 50 G HA2 0.802 4.758 3.960 -0.007 0.000 0.290 50 G HA3 0.802 4.758 3.960 -0.007 0.000 0.290 50 G C -1.218 173.744 174.900 0.102 0.000 1.426 50 G CA 0.067 45.290 45.100 0.205 0.000 0.794 50 G HN 1.279 nan 8.290 nan 0.000 0.483 51 I N -0.357 120.290 120.570 0.129 0.000 3.567 51 I HA 0.783 4.948 4.170 -0.007 0.000 0.302 51 I C -2.447 173.726 176.117 0.094 0.000 1.158 51 I CA -2.540 58.812 61.300 0.088 0.000 1.027 51 I CB 2.972 41.037 38.000 0.108 0.000 1.363 51 I HN 0.418 nan 8.210 nan 0.000 0.480 52 P HA 0.417 nan 4.420 nan 0.000 0.303 52 P C -0.011 177.354 177.300 0.109 0.000 1.354 52 P CA -0.187 62.949 63.100 0.059 0.000 1.092 52 P CB 3.080 34.773 31.700 -0.012 0.000 1.517 53 I N -1.339 119.239 120.570 0.013 0.000 4.497 53 I HA -0.408 3.758 4.170 -0.007 0.000 0.059 53 I C 1.849 177.892 176.117 -0.124 0.000 0.607 53 I CA 1.917 63.168 61.300 -0.080 0.000 0.958 53 I CB -2.297 35.578 38.000 -0.208 0.000 0.864 53 I HN 0.278 nan 8.210 nan 0.000 0.166 54 F N 1.292 121.253 119.950 0.019 0.000 2.216 54 F HA 0.095 4.618 4.527 -0.007 0.000 0.300 54 F C 2.243 178.060 175.800 0.029 0.000 1.085 54 F CA 2.221 60.237 58.000 0.028 0.000 1.326 54 F CB -0.581 38.447 39.000 0.045 0.000 1.027 54 F HN 0.515 nan 8.300 nan 0.000 0.497 55 G N -0.150 108.757 108.800 0.178 0.000 2.196 55 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.268 55 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.268 55 G C 0.429 175.395 174.900 0.111 0.000 0.975 55 G CA 0.511 45.679 45.100 0.114 0.000 0.648 55 G HN 0.328 nan 8.290 nan 0.000 0.538 56 T N 1.652 116.289 114.554 0.137 0.000 2.940 56 T HA 0.474 4.820 4.350 -0.007 0.000 0.309 56 T C 0.847 175.550 174.700 0.005 0.000 1.056 56 T CA 0.902 63.044 62.100 0.070 0.000 1.137 56 T CB 1.180 70.079 68.868 0.052 0.000 0.976 56 T HN 0.938 nan 8.240 nan 0.000 0.547 57 T N 0.679 115.187 114.554 -0.076 0.000 2.912 57 T HA 0.682 5.027 4.350 -0.007 0.000 0.288 57 T C -0.824 173.669 174.700 -0.345 0.000 1.030 57 T CA -1.171 60.777 62.100 -0.252 0.000 1.020 57 T CB 1.702 70.329 68.868 -0.401 0.000 1.056 57 T HN 0.436 nan 8.240 nan 0.000 0.480 58 K N 1.303 121.466 120.400 -0.396 0.000 2.427 58 K HA 0.516 4.831 4.320 -0.007 0.000 0.252 58 K C -1.699 174.707 176.600 -0.324 0.000 0.931 58 K CA -0.768 55.397 56.287 -0.203 0.000 0.793 58 K CB 2.044 34.630 32.500 0.143 0.000 1.211 58 K HN 0.606 nan 8.250 nan 0.000 0.426 59 Y N 0.054 120.433 120.300 0.132 0.000 2.485 59 Y HA 0.453 4.999 4.550 -0.007 0.000 0.345 59 Y C 0.274 176.271 175.900 0.162 0.000 0.998 59 Y CA -1.112 56.998 58.100 0.016 0.000 1.059 59 Y CB 1.732 40.213 38.460 0.035 0.000 1.234 59 Y HN 0.648 nan 8.280 nan 0.000 0.461 60 A N 3.457 126.463 122.820 0.310 0.000 2.462 60 A HA 0.290 4.605 4.320 -0.007 0.000 0.243 60 A C -1.708 176.037 177.584 0.269 0.000 1.076 60 A CA -1.054 51.237 52.037 0.424 0.000 0.773 60 A CB -0.077 19.229 19.000 0.510 0.000 1.010 60 A HN 0.642 nan 8.150 nan 0.000 0.493 61 P HA -0.183 nan 4.420 nan 0.000 0.216 61 P C 1.339 178.619 177.300 -0.032 0.000 1.150 61 P CA 1.600 64.749 63.100 0.082 0.000 0.843 61 P CB 0.134 31.871 31.700 0.062 0.000 0.787 62 K N -1.507 118.800 120.400 -0.155 0.000 2.280 62 K HA -0.094 4.222 4.320 -0.007 0.000 0.202 62 K C 0.906 177.103 176.600 -0.670 0.000 1.047 62 K CA 1.236 57.247 56.287 -0.461 0.000 0.942 62 K CB -0.255 31.841 32.500 -0.674 0.000 0.739 62 K HN 0.078 nan 8.250 nan 0.000 0.457 63 F N -0.123 119.840 119.950 0.022 0.000 2.746 63 F HA 0.219 4.741 4.527 -0.008 0.000 0.313 63 F C 0.299 176.038 175.800 -0.102 0.000 1.095 63 F CA -0.685 57.291 58.000 -0.040 0.000 1.224 63 F CB -0.062 38.906 39.000 -0.054 0.000 1.060 63 F HN -0.076 nan 8.300 nan 0.000 0.584 64 Q N 1.009 120.854 119.800 0.074 0.000 2.286 64 Q HA 0.371 4.707 4.340 -0.007 0.000 0.290 64 Q C 1.229 177.215 176.000 -0.024 0.000 1.049 64 Q CA 1.442 57.260 55.803 0.025 0.000 0.923 64 Q CB 0.506 29.310 28.738 0.111 0.000 1.183 64 Q HN 0.562 nan 8.270 nan 0.000 0.383 65 G N 3.871 112.625 108.800 -0.076 0.000 2.258 65 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.233 65 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.233 65 G C 0.533 175.383 174.900 -0.083 0.000 1.006 65 G CA 0.373 45.440 45.100 -0.056 0.000 0.620 65 G HN 0.746 nan 8.290 nan 0.000 0.511 66 R N -0.603 119.837 120.500 -0.100 0.000 2.549 66 R HA 0.654 4.989 4.340 -0.007 0.000 0.361 66 R C 0.064 176.276 176.300 -0.147 0.000 0.969 66 R CA 0.323 56.368 56.100 -0.092 0.000 1.158 66 R CB 0.660 30.942 30.300 -0.031 0.000 1.456 66 R HN 0.718 nan 8.270 nan 0.000 0.540 67 V N 1.284 121.030 119.914 -0.280 0.000 2.513 67 V HA 0.556 4.672 4.120 -0.007 0.000 0.299 67 V C -1.172 174.602 176.094 -0.532 0.000 1.035 67 V CA -0.199 61.877 62.300 -0.374 0.000 0.889 67 V CB 2.111 33.715 31.823 -0.365 0.000 0.988 67 V HN 0.322 nan 8.190 nan 0.000 0.440 68 T N 7.923 122.296 114.554 -0.301 0.000 2.841 68 T HA 0.590 4.936 4.350 -0.007 0.000 0.285 68 T C -0.523 174.170 174.700 -0.011 0.000 0.991 68 T CA -0.095 61.925 62.100 -0.133 0.000 0.966 68 T CB 1.071 69.893 68.868 -0.077 0.000 0.962 68 T HN 0.520 nan 8.240 nan 0.000 0.438 69 I N 3.717 124.417 120.570 0.216 0.000 2.377 69 I HA 0.516 4.682 4.170 -0.007 0.000 0.293 69 I C 0.593 176.824 176.117 0.189 0.000 0.987 69 I CA -0.523 60.893 61.300 0.194 0.000 1.185 69 I CB 1.750 39.926 38.000 0.292 0.000 1.341 69 I HN 0.703 nan 8.210 nan 0.000 0.455 70 T N 2.401 117.072 114.554 0.193 0.000 2.887 70 T HA 0.901 5.247 4.350 -0.007 0.000 0.292 70 T C -0.753 174.103 174.700 0.258 0.000 1.087 70 T CA -0.963 61.249 62.100 0.186 0.000 1.009 70 T CB 2.208 71.148 68.868 0.121 0.000 1.203 70 T HN 0.653 nan 8.240 nan 0.000 0.518 71 A N 0.773 123.707 122.820 0.189 0.000 2.449 71 A HA 0.688 5.004 4.320 -0.007 0.000 0.302 71 A C -1.352 176.314 177.584 0.138 0.000 1.048 71 A CA -0.694 51.432 52.037 0.149 0.000 0.708 71 A CB 1.693 20.713 19.000 0.033 0.000 1.274 71 A HN 0.844 nan 8.150 nan 0.000 0.410 72 D N 1.635 122.133 120.400 0.163 0.000 2.472 72 D HA 0.219 4.854 4.640 -0.007 0.000 0.234 72 D C -0.168 176.109 176.300 -0.039 0.000 1.088 72 D CA -0.161 53.911 54.000 0.122 0.000 0.882 72 D CB 0.847 41.794 40.800 0.245 0.000 1.037 72 D HN 0.460 nan 8.370 nan 0.000 0.520 73 D N 2.502 122.764 120.400 -0.231 0.000 2.183 73 D HA -0.111 4.525 4.640 -0.007 0.000 0.203 73 D C 1.462 177.377 176.300 -0.641 0.000 0.969 73 D CA 0.722 54.296 54.000 -0.711 0.000 0.842 73 D CB 0.172 40.087 40.800 -1.475 0.000 0.957 73 D HN 0.461 nan 8.370 nan 0.000 0.484 74 F N 1.419 121.272 119.950 -0.162 0.000 2.365 74 F HA -0.021 4.502 4.527 -0.007 0.000 0.300 74 F C 2.402 178.231 175.800 0.049 0.000 1.090 74 F CA 0.556 58.609 58.000 0.090 0.000 1.408 74 F CB -0.147 38.945 39.000 0.155 0.000 1.060 74 F HN -0.089 nan 8.300 nan 0.000 0.534 75 A N -0.382 122.532 122.820 0.157 0.000 2.238 75 A HA 0.415 4.731 4.320 -0.007 0.000 0.210 75 A C 1.939 179.546 177.584 0.037 0.000 1.179 75 A CA 0.637 52.740 52.037 0.110 0.000 0.827 75 A CB -0.999 18.076 19.000 0.126 0.000 0.856 75 A HN 0.482 nan 8.150 nan 0.000 0.488 76 G N -0.545 108.235 108.800 -0.034 0.000 2.249 76 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.273 76 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.273 76 G C 0.198 175.055 174.900 -0.072 0.000 1.036 76 G CA 0.673 45.733 45.100 -0.067 0.000 0.824 76 G HN 0.699 nan 8.290 nan 0.000 0.504 77 T N -0.598 113.904 114.554 -0.087 0.000 2.876 77 T HA 0.696 5.041 4.350 -0.007 0.000 0.289 77 T C 0.159 174.740 174.700 -0.198 0.000 1.014 77 T CA 0.000 61.998 62.100 -0.170 0.000 0.986 77 T CB 2.621 71.374 68.868 -0.192 0.000 1.021 77 T HN 1.351 nan 8.240 nan 0.000 0.458 78 V N 0.706 120.481 119.914 -0.231 0.000 2.864 78 V HA 0.847 4.962 4.120 -0.007 0.000 0.314 78 V C -1.782 174.227 176.094 -0.142 0.000 1.073 78 V CA -1.049 61.219 62.300 -0.054 0.000 0.956 78 V CB 1.378 33.276 31.823 0.126 0.000 1.023 78 V HN 0.852 nan 8.190 nan 0.000 0.435 79 Y N 2.778 123.219 120.300 0.233 0.000 2.499 79 Y HA 0.792 5.337 4.550 -0.007 0.000 0.347 79 Y C -0.022 175.758 175.900 -0.199 0.000 0.987 79 Y CA -0.988 57.143 58.100 0.051 0.000 1.044 79 Y CB 2.428 40.872 38.460 -0.027 0.000 1.245 79 Y HN 0.673 nan 8.280 nan 0.000 0.461 80 M N 3.173 122.448 119.600 -0.541 0.000 2.197 80 M HA 0.369 4.844 4.480 -0.007 0.000 0.301 80 M C -1.498 174.500 176.300 -0.503 0.000 0.987 80 M CA -0.333 54.477 55.300 -0.817 0.000 0.921 80 M CB 1.628 33.112 32.600 -1.860 0.000 1.569 80 M HN 0.967 nan 8.290 nan 0.000 0.431 81 E N 4.516 124.521 120.200 -0.326 0.000 2.244 81 E HA 0.852 5.198 4.350 -0.007 0.000 0.266 81 E C -1.835 174.610 176.600 -0.259 0.000 0.914 81 E CA -0.634 55.610 56.400 -0.260 0.000 0.794 81 E CB 2.057 31.652 29.700 -0.175 0.000 1.210 81 E HN 0.793 nan 8.360 nan 0.000 0.414 82 L N 2.232 123.452 121.223 -0.006 0.000 2.643 82 L HA 0.497 4.833 4.340 -0.007 0.000 0.256 82 L C -0.797 176.086 176.870 0.021 0.000 0.931 82 L CA -0.679 54.168 54.840 0.010 0.000 0.895 82 L CB 2.236 44.293 42.059 -0.002 0.000 1.430 82 L HN 0.563 nan 8.230 nan 0.000 0.419 83 R N -0.448 120.077 120.500 0.041 0.000 2.919 83 R HA 0.430 4.766 4.340 -0.007 0.000 0.260 83 R C 0.937 177.268 176.300 0.051 0.000 1.067 83 R CA -0.162 55.961 56.100 0.038 0.000 1.003 83 R CB 1.873 32.197 30.300 0.040 0.000 1.192 83 R HN 0.734 nan 8.270 nan 0.000 0.488 84 S N 0.371 116.094 115.700 0.039 0.000 2.399 84 S HA -0.165 4.300 4.470 -0.007 0.000 0.231 84 S C 1.219 175.859 174.600 0.066 0.000 1.022 84 S CA 1.347 59.574 58.200 0.046 0.000 0.983 84 S CB -0.191 63.022 63.200 0.021 0.000 0.803 84 S HN 0.748 nan 8.310 nan 0.000 0.480 85 E N 1.454 121.694 120.200 0.066 0.000 2.516 85 E HA -0.070 4.275 4.350 -0.007 0.000 0.199 85 E C 0.171 176.845 176.600 0.123 0.000 1.069 85 E CA 0.534 56.983 56.400 0.083 0.000 0.876 85 E CB -0.483 29.258 29.700 0.069 0.000 0.843 85 E HN 0.537 nan 8.360 nan 0.000 0.530 86 D N 1.624 122.109 120.400 0.141 0.000 2.349 86 D HA -0.011 4.625 4.640 -0.007 0.000 0.224 86 D C -0.104 176.340 176.300 0.240 0.000 1.029 86 D CA 0.384 54.511 54.000 0.212 0.000 0.879 86 D CB 0.033 40.946 40.800 0.190 0.000 0.906 86 D HN 0.043 nan 8.370 nan 0.000 0.528 87 T N 1.564 116.218 114.554 0.166 0.000 2.793 87 T HA 0.409 4.754 4.350 -0.007 0.000 0.289 87 T C 0.236 175.015 174.700 0.133 0.000 0.956 87 T CA 0.018 62.215 62.100 0.161 0.000 1.177 87 T CB 0.685 69.627 68.868 0.125 0.000 0.897 87 T HN 0.127 nan 8.240 nan 0.000 0.533 88 A N 3.962 126.875 122.820 0.154 0.000 2.566 88 A HA 0.693 5.009 4.320 -0.007 0.000 0.290 88 A C -0.998 176.579 177.584 -0.013 0.000 1.071 88 A CA -1.022 51.008 52.037 -0.012 0.000 0.658 88 A CB 1.090 19.928 19.000 -0.271 0.000 1.285 88 A HN 0.673 nan 8.150 nan 0.000 0.427 89 M N 0.984 120.505 119.600 -0.131 0.000 2.185 89 M HA 0.586 5.061 4.480 -0.007 0.000 0.357 89 M C -1.752 174.304 176.300 -0.408 0.000 1.260 89 M CA 0.356 55.531 55.300 -0.208 0.000 1.124 89 M CB -0.142 32.293 32.600 -0.276 0.000 1.600 89 M HN 0.472 nan 8.290 nan 0.000 0.467 90 Y N 4.940 125.113 120.300 -0.212 0.000 2.334 90 Y HA 0.448 4.993 4.550 -0.008 0.000 0.336 90 Y C -1.329 174.552 175.900 -0.032 0.000 0.960 90 Y CA -0.296 57.787 58.100 -0.029 0.000 1.164 90 Y CB 0.826 39.328 38.460 0.070 0.000 1.155 90 Y HN 0.532 nan 8.280 nan 0.000 0.478 91 Y N 2.149 122.643 120.300 0.323 0.000 2.377 91 Y HA 0.465 5.011 4.550 -0.007 0.000 0.339 91 Y C 0.359 176.178 175.900 -0.136 0.000 1.011 91 Y CA -1.535 56.669 58.100 0.173 0.000 1.093 91 Y CB 1.001 39.641 38.460 0.300 0.000 1.201 91 Y HN 0.666 nan 8.280 nan 0.000 0.455 92 c N 0.950 119.311 118.600 -0.398 0.000 2.459 92 c HA 0.980 5.546 4.570 -0.007 0.000 0.374 92 c C 0.181 173.919 174.090 -0.588 0.000 1.241 92 c CA -0.748 55.042 56.329 -0.899 0.000 2.352 92 c CB -0.055 41.755 42.510 -1.166 0.000 2.490 92 c HN 1.008 nan 8.230 nan 0.000 0.583 93 A N 2.457 124.844 122.820 -0.721 0.000 2.547 93 A HA 0.746 5.062 4.320 -0.007 0.000 0.297 93 A C -0.683 176.493 177.584 -0.680 0.000 1.056 93 A CA -0.781 50.734 52.037 -0.870 0.000 0.688 93 A CB 0.926 18.938 19.000 -1.648 0.000 1.282 93 A HN 1.041 nan 8.150 nan 0.000 0.400 94 K N 1.997 122.066 120.400 -0.551 0.000 2.095 94 K HA 0.692 5.008 4.320 -0.007 0.000 0.252 94 K C -0.608 175.700 176.600 -0.486 0.000 0.977 94 K CA -0.716 55.344 56.287 -0.379 0.000 0.900 94 K CB 0.928 33.189 32.500 -0.398 0.000 1.060 94 K HN 0.753 nan 8.250 nan 0.000 0.449 95 H N 1.005 120.018 119.070 -0.095 0.000 2.523 95 H HA 0.172 4.724 4.556 -0.007 0.000 0.345 95 H C 0.800 176.086 175.328 -0.070 0.000 1.261 95 H CA -0.552 55.454 56.048 -0.071 0.000 1.343 95 H CB 1.392 31.143 29.762 -0.018 0.000 1.650 95 H HN 0.593 nan 8.280 nan 0.000 0.591 96 M N 0.222 119.874 119.600 0.086 0.000 2.349 96 M HA 0.059 4.534 4.480 -0.007 0.000 0.266 96 M C 1.097 177.461 176.300 0.107 0.000 1.076 96 M CA 1.026 56.348 55.300 0.036 0.000 1.126 96 M CB 0.332 32.947 32.600 0.024 0.000 1.392 96 M HN 0.650 nan 8.290 nan 0.000 0.440 97 G N -1.723 107.162 108.800 0.141 0.000 3.135 97 G HA2 0.280 4.236 3.960 -0.007 0.000 0.278 97 G HA3 0.280 4.236 3.960 -0.007 0.000 0.278 97 G C -0.345 174.676 174.900 0.203 0.000 1.302 97 G CA -0.493 44.713 45.100 0.176 0.000 0.880 97 G HN 0.348 nan 8.290 nan 0.000 0.574 98 Y N -1.202 119.147 120.300 0.082 0.000 2.516 98 Y HA 0.188 4.734 4.550 -0.007 0.000 0.291 98 Y C 2.241 178.143 175.900 0.004 0.000 1.131 98 Y CA 1.552 59.690 58.100 0.063 0.000 1.281 98 Y CB 0.143 38.644 38.460 0.068 0.000 1.013 98 Y HN 0.378 nan 8.280 nan 0.000 0.554 99 Q N 0.258 119.751 119.800 -0.512 0.000 2.324 99 Q HA 0.304 4.639 4.340 -0.007 0.000 0.207 99 Q C -0.242 175.482 176.000 -0.459 0.000 0.928 99 Q CA 0.564 56.046 55.803 -0.536 0.000 0.890 99 Q CB 0.529 28.868 28.738 -0.666 0.000 1.001 99 Q HN 0.454 nan 8.270 nan 0.000 0.517 100 M N 1.032 120.612 119.600 -0.032 0.000 2.182 100 M HA 0.091 4.567 4.480 -0.007 0.000 0.266 100 M C -1.019 175.277 176.300 -0.008 0.000 0.989 100 M CA -0.380 54.767 55.300 -0.255 0.000 1.003 100 M CB 1.981 34.230 32.600 -0.585 0.000 1.812 100 M HN 0.057 nan 8.290 nan 0.000 0.472 101 D N 1.271 121.618 120.400 -0.087 0.000 2.327 101 D HA 0.095 4.731 4.640 -0.007 0.000 0.205 101 D C 0.052 176.381 176.300 0.048 0.000 0.989 101 D CA 0.576 54.581 54.000 0.008 0.000 0.873 101 D CB 0.604 41.378 40.800 -0.044 0.000 0.955 101 D HN 0.304 nan 8.370 nan 0.000 0.515 102 V N 0.455 120.337 119.914 -0.053 0.000 2.686 102 V HA 0.402 4.518 4.120 -0.007 0.000 0.306 102 V C -1.454 174.600 176.094 -0.067 0.000 1.065 102 V CA -0.955 61.351 62.300 0.010 0.000 0.894 102 V CB 2.001 33.765 31.823 -0.097 0.000 1.004 102 V HN 0.023 nan 8.190 nan 0.000 0.424 103 W N 1.791 123.008 121.300 -0.140 0.000 2.736 103 W HA 0.743 5.399 4.660 -0.008 0.000 0.335 103 W C 0.745 177.225 176.519 -0.065 0.000 1.059 103 W CA -0.490 56.777 57.345 -0.129 0.000 1.226 103 W CB 1.677 31.033 29.460 -0.173 0.000 1.416 103 W HN 0.818 nan 8.180 nan 0.000 0.505 104 G N 1.392 110.286 108.800 0.157 0.000 2.699 104 G HA2 0.072 4.028 3.960 -0.007 0.000 0.246 104 G HA3 0.072 4.028 3.960 -0.007 0.000 0.246 104 G C 0.445 175.522 174.900 0.296 0.000 1.219 104 G CA -0.432 44.762 45.100 0.157 0.000 0.866 104 G HN 0.603 nan 8.290 nan 0.000 0.572 105 K N -0.050 120.477 120.400 0.211 0.000 2.486 105 K HA 0.244 4.559 4.320 -0.007 0.000 0.194 105 K C 1.140 177.896 176.600 0.261 0.000 1.033 105 K CA 0.724 57.146 56.287 0.225 0.000 1.004 105 K CB -0.014 32.558 32.500 0.120 0.000 0.798 105 K HN 0.995 nan 8.250 nan 0.000 0.495 106 G N 0.616 109.528 108.800 0.187 0.000 2.712 106 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.686 106 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.686 106 G C -0.809 174.058 174.900 -0.055 0.000 1.181 106 G CA -0.658 44.348 45.100 -0.155 0.000 0.762 106 G HN 0.016 nan 8.290 nan 0.000 0.641 107 T N 0.765 115.297 114.554 -0.036 0.000 2.893 107 T HA 0.723 5.069 4.350 -0.007 0.000 0.293 107 T C 0.370 175.106 174.700 0.060 0.000 1.027 107 T CA 0.287 62.406 62.100 0.032 0.000 0.988 107 T CB 1.447 70.361 68.868 0.077 0.000 1.043 107 T HN 0.869 nan 8.240 nan 0.000 0.461 108 T N 3.304 117.887 114.554 0.048 0.000 2.856 108 T HA 0.536 4.881 4.350 -0.007 0.000 0.292 108 T C -0.447 174.311 174.700 0.098 0.000 0.980 108 T CA -0.324 61.823 62.100 0.078 0.000 1.091 108 T CB 0.679 69.571 68.868 0.039 0.000 0.936 108 T HN 0.404 nan 8.240 nan 0.000 0.503 109 V N 3.945 123.962 119.914 0.172 0.000 2.487 109 V HA 0.457 4.572 4.120 -0.007 0.000 0.298 109 V C 0.128 176.300 176.094 0.131 0.000 1.028 109 V CA -0.785 61.571 62.300 0.093 0.000 0.860 109 V CB 2.075 33.877 31.823 -0.035 0.000 0.991 109 V HN 0.937 nan 8.190 nan 0.000 0.427 110 T N 4.335 118.948 114.554 0.099 0.000 2.786 110 T HA 0.544 4.890 4.350 -0.007 0.000 0.283 110 T C -0.391 174.393 174.700 0.139 0.000 0.992 110 T CA -0.365 61.816 62.100 0.135 0.000 0.954 110 T CB 1.482 70.437 68.868 0.146 0.000 0.934 110 T HN 0.341 nan 8.240 nan 0.000 0.440 111 V N 3.308 123.300 119.914 0.130 0.000 2.370 111 V HA 0.775 4.891 4.120 -0.007 0.000 0.283 111 V C 0.083 176.236 176.094 0.098 0.000 1.023 111 V CA -0.467 61.894 62.300 0.101 0.000 0.857 111 V CB 1.368 33.234 31.823 0.072 0.000 0.985 111 V HN 0.918 nan 8.190 nan 0.000 0.443 112 S N 2.574 118.327 115.700 0.088 0.000 2.556 112 S HA 0.385 4.850 4.470 -0.007 0.000 0.271 112 S C 0.907 175.450 174.600 -0.095 0.000 1.135 112 S CA 0.122 58.311 58.200 -0.019 0.000 0.858 112 S CB 2.189 65.343 63.200 -0.076 0.000 1.114 112 S HN 0.917 nan 8.310 nan 0.000 0.468 113 S N 2.169 117.777 115.700 -0.153 0.000 2.522 113 S HA 0.298 4.763 4.470 -0.007 0.000 0.227 113 S C 1.008 175.469 174.600 -0.232 0.000 0.986 113 S CA 0.329 58.440 58.200 -0.148 0.000 0.929 113 S CB -0.594 62.535 63.200 -0.119 0.000 0.769 113 S HN 1.177 nan 8.310 nan 0.000 0.529 114 A N 1.497 124.043 122.820 -0.457 0.000 2.406 114 A HA 0.586 4.902 4.320 -0.007 0.000 0.243 114 A C 0.493 177.844 177.584 -0.388 0.000 1.082 114 A CA -0.283 51.379 52.037 -0.624 0.000 0.786 114 A CB 0.202 18.375 19.000 -1.377 0.000 1.029 114 A HN 0.375 nan 8.150 nan 0.000 0.495 115 S N -0.861 114.746 115.700 -0.156 0.000 2.718 115 S HA 0.530 4.996 4.470 -0.007 0.000 0.300 115 S C 0.320 175.093 174.600 0.289 0.000 1.117 115 S CA -0.303 57.950 58.200 0.088 0.000 1.002 115 S CB 1.449 64.679 63.200 0.050 0.000 1.092 115 S HN 0.898 nan 8.310 nan 0.000 0.542 116 T N 1.866 116.604 114.554 0.307 0.000 2.834 116 T HA 0.300 4.645 4.350 -0.007 0.000 0.298 116 T C -0.481 174.342 174.700 0.205 0.000 0.966 116 T CA 0.213 62.491 62.100 0.297 0.000 1.141 116 T CB -0.353 68.611 68.868 0.159 0.000 0.905 116 T HN 0.524 nan 8.240 nan 0.000 0.535 117 K N 3.019 123.558 120.400 0.231 0.000 2.508 117 K HA 0.640 4.956 4.320 -0.007 0.000 0.260 117 K C -0.232 176.481 176.600 0.189 0.000 0.949 117 K CA -0.926 55.466 56.287 0.174 0.000 0.834 117 K CB 1.774 34.369 32.500 0.158 0.000 1.365 117 K HN 0.716 nan 8.250 nan 0.000 0.437 118 G N 2.314 111.194 108.800 0.134 0.000 2.412 118 G HA2 0.490 4.446 3.960 -0.007 0.000 0.318 118 G HA3 0.490 4.446 3.960 -0.007 0.000 0.318 118 G C -2.558 172.416 174.900 0.123 0.000 1.146 118 G CA -1.269 43.899 45.100 0.115 0.000 0.882 118 G HN 0.403 nan 8.290 nan 0.000 0.501 119 P HA 0.248 nan 4.420 nan 0.000 0.284 119 P C -0.305 176.989 177.300 -0.010 0.000 1.253 119 P CA -0.331 62.822 63.100 0.088 0.000 0.800 119 P CB 1.474 33.188 31.700 0.023 0.000 0.961 120 S N 1.283 116.959 115.700 -0.041 0.000 2.578 120 S HA 0.531 4.996 4.470 -0.007 0.000 0.283 120 S C 0.027 174.409 174.600 -0.363 0.000 1.195 120 S CA -0.815 57.263 58.200 -0.203 0.000 1.050 120 S CB 1.150 64.221 63.200 -0.216 0.000 1.012 120 S HN 0.255 nan 8.310 nan 0.000 0.511 121 V N 2.786 122.399 119.914 -0.501 0.000 2.448 121 V HA 0.545 4.661 4.120 -0.007 0.000 0.295 121 V C -1.312 174.422 176.094 -0.601 0.000 1.025 121 V CA -0.542 61.522 62.300 -0.394 0.000 0.859 121 V CB 0.658 32.368 31.823 -0.190 0.000 0.988 121 V HN 0.816 nan 8.190 nan 0.000 0.431 122 F N 4.928 124.891 119.950 0.023 0.000 2.507 122 F HA 0.605 5.127 4.527 -0.007 0.000 0.325 122 F C -2.279 173.530 175.800 0.014 0.000 1.116 122 F CA -2.897 55.113 58.000 0.017 0.000 0.930 122 F CB 1.691 40.701 39.000 0.017 0.000 1.146 122 F HN 0.286 nan 8.300 nan 0.000 0.447 123 P HA 0.165 nan 4.420 nan 0.000 0.268 123 P C -0.819 176.539 177.300 0.097 0.000 1.204 123 P CA 0.139 63.308 63.100 0.116 0.000 0.768 123 P CB 0.590 32.346 31.700 0.094 0.000 0.842 142 C N 0.787 120.120 119.300 0.056 0.000 3.289 142 C HA 0.750 5.206 4.460 -0.007 0.000 0.354 142 C C -1.884 173.151 174.990 0.075 0.000 1.201 142 C CA -0.641 58.414 59.018 0.062 0.000 1.199 142 C CB 1.298 29.068 27.740 0.050 0.000 1.511 142 C HN 1.260 nan 8.230 nan 0.000 0.506 143 L N 4.080 125.361 121.223 0.095 0.000 2.446 143 L HA 0.757 5.093 4.340 -0.007 0.000 0.268 143 L C -1.113 175.823 176.870 0.110 0.000 0.975 143 L CA -0.081 54.837 54.840 0.129 0.000 0.848 143 L CB 1.722 43.903 42.059 0.204 0.000 1.225 143 L HN 0.462 nan 8.230 nan 0.000 0.410 144 V N 5.693 125.671 119.914 0.107 0.000 2.311 144 V HA 0.584 4.699 4.120 -0.007 0.000 0.275 144 V C -0.264 175.951 176.094 0.201 0.000 1.022 144 V CA -0.425 61.928 62.300 0.089 0.000 0.830 144 V CB 0.882 32.719 31.823 0.023 0.000 1.012 144 V HN 0.831 nan 8.190 nan 0.000 0.452 145 K N 2.271 122.784 120.400 0.188 0.000 2.532 145 K HA 0.738 5.054 4.320 -0.007 0.000 0.265 145 K C -1.836 174.879 176.600 0.192 0.000 0.948 145 K CA -0.938 55.495 56.287 0.244 0.000 0.842 145 K CB 2.908 35.543 32.500 0.226 0.000 1.392 145 K HN 0.258 nan 8.250 nan 0.000 0.436 146 D N 1.769 122.287 120.400 0.197 0.000 2.505 146 D HA 0.326 4.962 4.640 -0.007 0.000 0.249 146 D C -1.272 175.191 176.300 0.273 0.000 1.082 146 D CA -0.151 53.971 54.000 0.203 0.000 0.839 146 D CB 1.330 42.194 40.800 0.108 0.000 1.317 146 D HN 0.587 nan 8.370 nan 0.000 0.497 147 Y N 0.336 120.742 120.300 0.177 0.000 2.602 147 Y HA 0.827 5.373 4.550 -0.006 0.000 0.342 147 Y C -1.459 174.674 175.900 0.388 0.000 1.029 147 Y CA -1.390 56.838 58.100 0.213 0.000 1.080 147 Y CB 1.956 40.506 38.460 0.149 0.000 1.284 147 Y HN 0.248 nan 8.280 nan 0.000 0.485 148 F N 2.690 122.776 119.950 0.227 0.000 2.680 148 F HA 0.525 5.049 4.527 -0.004 0.000 0.315 148 F C -2.972 172.937 175.800 0.182 0.000 1.099 148 F CA -1.698 56.422 58.000 0.199 0.000 1.033 148 F CB 1.689 40.741 39.000 0.086 0.000 1.285 148 F HN 0.448 nan 8.300 nan 0.000 0.457 149 P HA 0.285 nan 4.420 nan 0.000 0.342 149 P C -1.112 176.085 177.300 -0.172 0.000 1.384 149 P CA 0.131 62.796 63.100 -0.724 0.000 0.837 149 P CB 0.889 32.068 31.700 -0.869 0.000 2.025 150 E N -0.741 119.338 120.200 -0.203 0.000 2.227 150 E HA 0.442 4.788 4.350 -0.007 0.000 0.268 150 E C -1.717 174.839 176.600 -0.074 0.000 0.907 150 E CA -1.491 54.836 56.400 -0.121 0.000 0.786 150 E CB 1.008 30.520 29.700 -0.314 0.000 1.191 150 E HN 0.428 nan 8.360 nan 0.000 0.411 151 P HA 0.466 nan 4.420 nan 0.000 0.348 151 P C -1.164 176.096 177.300 -0.066 0.000 1.245 151 P CA -0.570 62.490 63.100 -0.067 0.000 0.789 151 P CB 0.799 32.422 31.700 -0.129 0.000 1.739 152 V N -0.354 119.515 119.914 -0.075 0.000 4.414 152 V HA 0.276 4.392 4.120 -0.007 0.000 0.281 152 V C -0.412 175.645 176.094 -0.061 0.000 0.943 152 V CA 0.465 62.730 62.300 -0.059 0.000 1.430 152 V CB 0.040 31.837 31.823 -0.044 0.000 0.637 152 V HN 1.093 nan 8.190 nan 0.000 0.476 174 F N 2.458 122.428 119.950 0.033 0.000 2.443 174 F HA 0.490 5.013 4.527 -0.006 0.000 0.353 174 F C -1.487 174.344 175.800 0.052 0.000 1.101 174 F CA -1.527 56.498 58.000 0.040 0.000 1.226 174 F CB 0.436 39.464 39.000 0.045 0.000 1.140 174 F HN 0.427 nan 8.300 nan 0.000 0.557 175 P HA -0.017 nan 4.420 nan 0.000 0.266 175 P C -0.750 176.661 177.300 0.186 0.000 1.186 175 P CA -0.250 62.935 63.100 0.143 0.000 0.767 175 P CB 0.309 32.075 31.700 0.109 0.000 0.820 176 A N 2.698 125.625 122.820 0.177 0.000 2.540 176 A HA 0.205 4.521 4.320 -0.007 0.000 0.239 176 A C 0.298 178.018 177.584 0.226 0.000 1.061 176 A CA -0.116 52.062 52.037 0.235 0.000 0.758 176 A CB -0.103 19.046 19.000 0.249 0.000 0.991 176 A HN 0.454 nan 8.150 nan 0.000 0.502 177 V N 3.364 123.404 119.914 0.212 0.000 2.863 177 V HA 0.598 4.714 4.120 -0.007 0.000 0.307 177 V C -0.534 175.655 176.094 0.158 0.000 1.061 177 V CA -0.704 61.691 62.300 0.158 0.000 1.024 177 V CB 1.538 33.419 31.823 0.096 0.000 1.049 177 V HN 0.936 nan 8.190 nan 0.000 0.471 178 L N 5.264 126.521 121.223 0.057 0.000 2.319 178 L HA 0.540 4.876 4.340 -0.007 0.000 0.281 178 L C -0.070 176.716 176.870 -0.141 0.000 1.005 178 L CA 0.182 54.927 54.840 -0.158 0.000 0.828 178 L CB 1.426 43.363 42.059 -0.202 0.000 1.227 178 L HN 0.820 nan 8.230 nan 0.000 0.415 179 Q N 1.581 121.278 119.800 -0.172 0.000 2.308 179 Q HA 0.507 4.842 4.340 -0.007 0.000 0.207 179 Q C 0.318 176.244 176.000 -0.124 0.000 1.035 179 Q CA -0.464 55.272 55.803 -0.111 0.000 1.008 179 Q CB 0.673 29.357 28.738 -0.090 0.000 1.168 179 Q HN 0.813 nan 8.270 nan 0.000 0.565 183 G N 1.572 110.225 108.800 -0.245 0.000 2.175 183 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.265 183 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.265 183 G C -0.029 174.594 174.900 -0.462 0.000 0.979 183 G CA 0.812 45.691 45.100 -0.367 0.000 0.663 183 G HN 0.717 nan 8.290 nan 0.000 0.533 184 L N -0.830 120.190 121.223 -0.339 0.000 2.344 184 L HA 0.608 4.944 4.340 -0.007 0.000 0.272 184 L C 0.136 176.786 176.870 -0.367 0.000 1.035 184 L CA -1.385 53.292 54.840 -0.272 0.000 0.807 184 L CB 1.095 43.088 42.059 -0.110 0.000 1.237 184 L HN 0.060 nan 8.230 nan 0.000 0.442 185 Y N 0.621 120.705 120.300 -0.360 0.000 2.404 185 Y HA 0.234 4.781 4.550 -0.005 0.000 0.344 185 Y C 0.409 176.100 175.900 -0.349 0.000 0.970 185 Y CA -0.093 57.700 58.100 -0.512 0.000 1.180 185 Y CB 1.511 39.371 38.460 -1.001 0.000 1.138 185 Y HN 0.448 nan 8.280 nan 0.000 0.510 186 S N 4.815 120.574 115.700 0.098 0.000 2.462 186 S HA 0.677 5.143 4.470 -0.007 0.000 0.294 186 S C -0.962 173.793 174.600 0.257 0.000 1.144 186 S CA -0.674 57.655 58.200 0.215 0.000 1.088 186 S CB 0.525 63.805 63.200 0.133 0.000 1.009 186 S HN 0.530 nan 8.310 nan 0.000 0.484 187 L N 1.173 122.574 121.223 0.297 0.000 2.409 187 L HA 0.930 5.266 4.340 -0.007 0.000 0.262 187 L C -0.296 176.677 176.870 0.173 0.000 0.992 187 L CA -0.469 54.515 54.840 0.240 0.000 0.817 187 L CB 1.580 43.803 42.059 0.273 0.000 1.350 187 L HN 0.493 nan 8.230 nan 0.000 0.411 188 S N 0.000 115.785 115.700 0.141 0.000 2.498 188 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 188 S CA 0.000 58.258 58.200 0.096 0.000 1.107 188 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517