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 3nzx_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.050 176.000 0.083 0.000 1.003 -9 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 -9 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 -8 F N 3.636 123.564 119.950 -0.038 0.000 2.578 -8 F HA 0.172 4.699 4.527 -0.000 0.000 0.381 -8 F C 0.147 175.907 175.800 -0.066 0.000 1.069 -8 F CA 0.619 58.593 58.000 -0.044 0.000 1.231 -8 F CB 0.251 39.225 39.000 -0.043 0.000 1.086 -8 F HN 0.514 nan 8.300 nan 0.000 0.564 -7 N N 8.212 126.446 118.700 -0.776 0.000 2.469 -7 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 -7 N C -1.753 173.030 175.510 -1.211 0.000 0.970 -7 N CA -1.856 50.759 53.050 -0.725 0.000 0.940 -7 N CB 1.266 39.530 38.487 -0.371 0.000 1.128 -7 N HN 0.378 nan 8.380 nan 0.000 0.503 -6 P HA -0.099 nan 4.420 nan 0.000 0.230 -6 P C -0.672 176.139 177.300 -0.815 0.000 1.158 -6 P CA 0.935 63.516 63.100 -0.865 0.000 0.769 -6 P CB 0.102 31.511 31.700 -0.485 0.000 0.807 -5 Y N -0.332 119.564 120.300 -0.674 0.000 2.534 -5 Y HA 0.664 5.214 4.550 -0.000 0.000 0.329 -5 Y C 1.204 176.590 175.900 -0.857 0.000 1.154 -5 Y CA -0.791 56.680 58.100 -1.049 0.000 1.192 -5 Y CB 1.962 39.925 38.460 -0.828 0.000 1.275 -5 Y HN -0.151 nan 8.280 nan 0.000 0.491 -4 G N 0.022 108.377 108.800 -0.741 0.000 2.684 -4 G HA2 0.396 4.356 3.960 -0.000 0.000 0.290 -4 G HA3 0.396 4.356 3.960 -0.000 0.000 0.290 -4 G C -2.362 172.673 174.900 0.225 0.000 1.425 -4 G CA -0.626 44.425 45.100 -0.081 0.000 0.822 -4 G HN 0.418 nan 8.290 nan 0.000 0.482 -3 D N -0.893 119.640 120.400 0.221 0.000 2.471 -3 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 -3 D C -0.033 176.377 176.300 0.184 0.000 1.116 -3 D CA -0.641 53.495 54.000 0.227 0.000 0.853 -3 D CB 1.292 42.181 40.800 0.148 0.000 1.123 -3 D HN 0.215 nan 8.370 nan 0.000 0.540 -2 N N 2.036 120.851 118.700 0.192 0.000 2.276 -2 N HA 0.383 5.123 4.740 -0.000 0.000 0.212 -2 N C 0.759 176.319 175.510 0.082 0.000 1.127 -2 N CA 0.146 53.273 53.050 0.129 0.000 0.834 -2 N CB 0.893 39.451 38.487 0.119 0.000 1.014 -2 N HN 0.635 nan 8.380 nan 0.000 0.491 2 T N 0.580 115.119 114.554 -0.025 0.000 2.751 2 T HA 0.035 4.385 4.350 -0.000 0.000 0.473 2 T C -0.924 173.813 174.700 0.062 0.000 1.496 2 T CA -0.387 61.662 62.100 -0.084 0.000 1.752 2 T CB -0.253 68.455 68.868 -0.267 0.000 1.992 2 T HN 0.431 nan 8.240 nan 0.000 0.489 3 I N -0.125 120.456 120.570 0.017 0.000 2.785 3 I HA 0.967 5.137 4.170 -0.000 0.000 0.302 3 I C -1.515 174.656 176.117 0.089 0.000 1.069 3 I CA -1.442 59.928 61.300 0.117 0.000 1.045 3 I CB 2.080 40.085 38.000 0.008 0.000 1.236 3 I HN 0.636 nan 8.210 nan 0.000 0.429 4 L N 3.583 124.921 121.223 0.192 0.000 2.464 4 L HA 0.906 5.246 4.340 -0.000 0.000 0.266 4 L C -0.763 176.169 176.870 0.105 0.000 0.965 4 L CA -0.007 54.921 54.840 0.147 0.000 0.833 4 L CB 1.930 44.168 42.059 0.299 0.000 1.296 4 L HN 0.900 nan 8.230 nan 0.000 0.405 5 G N 5.567 114.398 108.800 0.051 0.000 2.666 5 G HA2 0.697 4.657 3.960 -0.000 0.000 0.303 5 G HA3 0.697 4.657 3.960 -0.000 0.000 0.303 5 G C -1.413 173.496 174.900 0.016 0.000 1.412 5 G CA -0.354 44.768 45.100 0.036 0.000 0.979 5 G HN 0.579 nan 8.290 nan 0.000 0.507 6 I N 1.305 121.887 120.570 0.020 0.000 2.545 6 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 6 I C 0.156 176.228 176.117 -0.075 0.000 1.040 6 I CA -1.085 60.211 61.300 -0.006 0.000 1.068 6 I CB 2.496 40.520 38.000 0.040 0.000 1.251 6 I HN 0.563 nan 8.210 nan 0.000 0.424 7 A N 4.078 126.812 122.820 -0.144 0.000 2.288 7 A HA 0.818 5.138 4.320 -0.000 0.000 0.320 7 A C 0.081 177.370 177.584 -0.491 0.000 1.217 7 A CA -0.387 51.463 52.037 -0.312 0.000 0.840 7 A CB 0.985 19.821 19.000 -0.273 0.000 1.179 7 A HN 0.844 nan 8.150 nan 0.000 0.504 8 G N 0.377 108.565 108.800 -1.021 0.000 2.557 8 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 8 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 8 G C -0.206 174.251 174.900 -0.738 0.000 1.311 8 G CA -0.561 43.807 45.100 -1.221 0.000 1.030 8 G HN 0.836 nan 8.290 nan 0.000 0.509 9 E N 0.057 120.051 120.200 -0.344 0.000 2.366 9 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 9 E C 1.184 177.730 176.600 -0.091 0.000 1.015 9 E CA 0.297 56.572 56.400 -0.208 0.000 0.906 9 E CB -0.088 29.597 29.700 -0.024 0.000 0.979 9 E HN 0.876 nan 8.360 nan 0.000 0.443 10 G N 3.564 112.372 108.800 0.014 0.000 3.426 10 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.807 10 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.807 10 G C -0.066 174.833 174.900 -0.002 0.000 1.493 10 G CA 0.336 45.445 45.100 0.016 0.000 1.164 10 G HN 0.630 nan 8.290 nan 0.000 0.541 11 F N -0.337 119.611 119.950 -0.002 0.000 2.364 11 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 11 F C 0.333 176.138 175.800 0.010 0.000 1.133 11 F CA -0.654 57.354 58.000 0.013 0.000 1.051 11 F CB 1.318 40.334 39.000 0.027 0.000 1.342 11 F HN 1.174 nan 8.300 nan 0.000 0.507 12 A N 0.361 123.207 122.820 0.044 0.000 2.594 12 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 12 A C -0.321 177.344 177.584 0.135 0.000 1.061 12 A CA -0.090 51.908 52.037 -0.065 0.000 0.689 12 A CB 1.119 20.077 19.000 -0.070 0.000 1.280 12 A HN 1.609 nan 8.150 nan 0.000 0.406 13 V N -0.344 119.637 119.914 0.111 0.000 3.103 13 V HA 0.245 4.365 4.120 -0.000 0.000 0.229 13 V C 1.836 177.976 176.094 0.078 0.000 1.304 13 V CA 1.387 63.764 62.300 0.128 0.000 1.298 13 V CB -1.133 30.789 31.823 0.166 0.000 1.093 13 V HN 1.079 nan 8.190 nan 0.000 0.489 14 K N 1.892 122.368 120.400 0.126 0.000 2.635 14 K HA -0.317 4.003 4.320 -0.000 0.000 0.203 14 K C 0.696 177.362 176.600 0.110 0.000 0.873 14 K CA 3.140 59.485 56.287 0.097 0.000 0.919 14 K CB -0.637 31.861 32.500 -0.003 0.000 1.309 14 K HN 1.832 nan 8.250 nan 0.000 0.542 15 A N -2.879 119.965 122.820 0.039 0.000 2.482 15 A HA 0.423 4.743 4.320 -0.000 0.000 0.643 15 A C -0.307 177.288 177.584 0.017 0.000 0.332 15 A CA -0.205 51.809 52.037 -0.038 0.000 0.221 15 A CB -0.905 18.025 19.000 -0.117 0.000 3.653 15 A HN 0.981 nan 8.150 nan 0.000 0.529 16 G N 0.570 109.292 108.800 -0.131 0.000 2.633 16 G HA2 0.661 4.621 3.960 -0.000 0.000 0.299 16 G HA3 0.661 4.621 3.960 -0.000 0.000 0.299 16 G C -1.138 173.751 174.900 -0.018 0.000 1.501 16 G CA 0.350 45.490 45.100 0.067 0.000 0.887 16 G HN 1.782 nan 8.290 nan 0.000 0.561 17 D N -0.040 120.509 120.400 0.247 0.000 2.361 17 D HA 0.310 4.950 4.640 -0.000 0.000 0.239 17 D C 1.317 177.671 176.300 0.091 0.000 1.200 17 D CA 0.304 54.403 54.000 0.166 0.000 0.915 17 D CB 1.130 42.091 40.800 0.268 0.000 1.170 17 D HN 0.552 nan 8.370 nan 0.000 0.444 18 T N -2.894 111.733 114.554 0.122 0.000 3.145 18 T HA 0.084 4.434 4.350 -0.000 0.000 0.255 18 T C 0.770 175.505 174.700 0.059 0.000 1.039 18 T CA -0.638 61.501 62.100 0.064 0.000 0.928 18 T CB -0.083 68.900 68.868 0.191 0.000 1.029 18 T HN 0.488 nan 8.240 nan 0.000 0.554 19 R N 1.786 122.339 120.500 0.088 0.000 2.410 19 R HA 0.358 4.698 4.340 -0.000 0.000 0.288 19 R C -0.794 175.539 176.300 0.055 0.000 1.051 19 R CA -0.511 55.639 56.100 0.082 0.000 1.021 19 R CB 0.439 30.799 30.300 0.099 0.000 1.032 19 R HN 0.246 nan 8.270 nan 0.000 0.481 20 N N 5.325 124.056 118.700 0.052 0.000 2.410 20 N HA 0.243 4.983 4.740 -0.000 0.000 0.287 20 N C -1.223 174.323 175.510 0.061 0.000 1.044 20 N CA -0.558 52.520 53.050 0.047 0.000 0.881 20 N CB 1.262 39.768 38.487 0.031 0.000 1.405 20 N HN 0.568 nan 8.380 nan 0.000 0.490 21 I N 0.237 120.846 120.570 0.066 0.000 3.294 21 I HA 0.708 4.878 4.170 -0.000 0.000 0.311 21 I C -0.823 175.337 176.117 0.071 0.000 1.111 21 I CA -1.094 60.246 61.300 0.068 0.000 0.976 21 I CB 1.229 39.266 38.000 0.062 0.000 1.260 21 I HN 0.335 nan 8.210 nan 0.000 0.474 22 T N 2.773 117.365 114.554 0.063 0.000 3.170 22 T HA 0.454 4.804 4.350 -0.000 0.000 0.315 22 T C -0.653 174.066 174.700 0.032 0.000 0.967 22 T CA 0.032 62.170 62.100 0.063 0.000 1.024 22 T CB 0.646 69.564 68.868 0.083 0.000 1.018 22 T HN 0.819 nan 8.240 nan 0.000 0.449 23 D N 1.550 121.934 120.400 -0.026 0.000 4.100 23 D HA -0.230 4.410 4.640 -0.000 0.000 0.138 23 D C 0.352 176.514 176.300 -0.231 0.000 0.819 23 D CA 1.696 55.621 54.000 -0.124 0.000 1.117 23 D CB -0.714 40.093 40.800 0.012 0.000 0.537 23 D HN 0.722 nan 8.370 nan 0.000 0.539 24 Y N 0.561 120.890 120.300 0.049 0.000 2.607 24 Y HA 0.412 4.962 4.550 -0.000 0.000 0.266 24 Y C 0.794 176.722 175.900 0.047 0.000 1.178 24 Y CA -0.004 58.123 58.100 0.044 0.000 1.226 24 Y CB 1.008 39.488 38.460 0.033 0.000 1.144 24 Y HN -0.086 nan 8.280 nan 0.000 0.528 25 S N 0.296 116.088 115.700 0.153 0.000 2.621 25 S HA 0.583 5.053 4.470 -0.000 0.000 0.302 25 S C -0.546 174.111 174.600 0.095 0.000 1.093 25 S CA -0.565 57.706 58.200 0.119 0.000 1.017 25 S CB 1.142 64.403 63.200 0.101 0.000 1.077 25 S HN 0.073 nan 8.310 nan 0.000 0.517 26 I N 3.193 123.816 120.570 0.088 0.000 2.339 26 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 26 I C 0.647 176.808 176.117 0.073 0.000 0.994 26 I CA -0.479 60.869 61.300 0.081 0.000 1.191 26 I CB 1.337 39.386 38.000 0.082 0.000 1.343 26 I HN 0.601 nan 8.210 nan 0.000 0.458 27 N N 2.950 121.691 118.700 0.069 0.000 2.290 27 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 27 N C 0.401 175.946 175.510 0.060 0.000 1.016 27 N CA 0.617 53.705 53.050 0.063 0.000 0.871 27 N CB 0.356 38.880 38.487 0.062 0.000 0.987 27 N HN 0.550 nan 8.380 nan 0.000 0.431 28 S N -0.929 114.808 115.700 0.062 0.000 2.535 28 S HA 0.382 4.852 4.470 -0.000 0.000 0.272 28 S C -0.048 174.602 174.600 0.083 0.000 1.149 28 S CA -0.713 57.526 58.200 0.066 0.000 0.888 28 S CB 1.518 64.746 63.200 0.046 0.000 1.110 28 S HN 0.021 nan 8.310 nan 0.000 0.463 29 R N 1.414 121.982 120.500 0.112 0.000 2.276 29 R HA 0.157 4.497 4.340 -0.000 0.000 0.196 29 R C -0.696 175.737 176.300 0.222 0.000 0.961 29 R CA 0.453 56.641 56.100 0.147 0.000 1.024 29 R CB 0.245 30.630 30.300 0.142 0.000 0.940 29 R HN 0.597 nan 8.270 nan 0.000 0.480 30 Y N 0.770 121.096 120.300 0.044 0.000 2.400 30 Y HA 0.259 4.809 4.550 -0.000 0.000 0.335 30 Y C -1.573 174.331 175.900 0.007 0.000 1.066 30 Y CA -1.352 56.760 58.100 0.020 0.000 1.285 30 Y CB 1.143 39.581 38.460 -0.038 0.000 1.103 30 Y HN -0.172 nan 8.280 nan 0.000 0.490 31 E N 7.499 127.433 120.200 -0.443 0.000 2.621 31 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 31 E C -2.972 173.387 176.600 -0.402 0.000 1.033 31 E CA -2.255 53.935 56.400 -0.350 0.000 0.778 31 E CB 1.157 30.785 29.700 -0.119 0.000 1.426 31 E HN 0.301 nan 8.360 nan 0.000 0.394 32 P HA -0.044 nan 4.420 nan 0.000 0.264 32 P C -0.277 176.767 177.300 -0.426 0.000 1.173 32 P CA 0.407 63.209 63.100 -0.497 0.000 0.761 32 P CB 0.685 32.130 31.700 -0.425 0.000 0.794 33 K N 1.206 121.292 120.400 -0.524 0.000 2.529 33 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 33 K C -0.693 175.572 176.600 -0.558 0.000 1.286 33 K CA 0.091 56.141 56.287 -0.395 0.000 0.997 33 K CB 0.840 33.254 32.500 -0.143 0.000 1.063 33 K HN 0.178 nan 8.250 nan 0.000 0.590 34 V N 2.731 122.216 119.914 -0.715 0.000 2.417 34 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 34 V C -0.960 174.725 176.094 -0.681 0.000 1.024 34 V CA -0.627 61.401 62.300 -0.454 0.000 0.861 34 V CB 0.902 32.599 31.823 -0.210 0.000 0.985 34 V HN 0.063 nan 8.190 nan 0.000 0.436 35 F N 1.585 121.538 119.950 0.005 0.000 2.577 35 F HA 0.500 5.027 4.527 -0.000 0.000 0.318 35 F C 0.041 175.860 175.800 0.032 0.000 1.065 35 F CA -0.976 57.031 58.000 0.012 0.000 0.929 35 F CB 1.551 40.553 39.000 0.004 0.000 1.237 35 F HN 0.396 nan 8.300 nan 0.000 0.468 36 D N 0.820 121.358 120.400 0.231 0.000 2.347 36 D HA 0.231 4.871 4.640 -0.000 0.000 0.235 36 D C -0.009 176.371 176.300 0.135 0.000 1.149 36 D CA -0.214 53.874 54.000 0.146 0.000 0.850 36 D CB 1.071 41.932 40.800 0.102 0.000 1.061 36 D HN 0.569 nan 8.370 nan 0.000 0.487 37 C N 3.245 122.623 119.300 0.129 0.000 2.791 37 C HA 0.648 5.108 4.460 -0.000 0.000 0.270 37 C C 1.166 176.149 174.990 -0.013 0.000 1.257 37 C CA 0.219 59.276 59.018 0.064 0.000 1.699 37 C CB -1.243 26.591 27.740 0.156 0.000 1.904 37 C HN 0.870 nan 8.230 nan 0.000 0.603 38 G N 0.863 109.681 108.800 0.029 0.000 2.661 38 G HA2 0.073 4.033 3.960 -0.000 0.000 0.685 38 G HA3 0.073 4.033 3.960 -0.000 0.000 0.685 38 G C -0.483 174.444 174.900 0.045 0.000 1.298 38 G CA -0.185 44.929 45.100 0.023 0.000 0.855 38 G HN 0.158 nan 8.290 nan 0.000 0.560 39 D N -0.219 120.224 120.400 0.070 0.000 2.792 39 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 39 D C 0.825 177.168 176.300 0.071 0.000 1.160 39 D CA 2.044 56.092 54.000 0.081 0.000 0.697 39 D CB -1.288 39.566 40.800 0.090 0.000 1.070 39 D HN 1.213 nan 8.370 nan 0.000 0.426 40 N N -1.120 117.620 118.700 0.068 0.000 2.738 40 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 40 N C -0.883 174.679 175.510 0.088 0.000 1.047 40 N CA 0.620 53.714 53.050 0.072 0.000 0.707 40 N CB -0.758 37.768 38.487 0.066 0.000 0.937 40 N HN 0.432 nan 8.380 nan 0.000 0.545 41 I N 0.755 121.388 120.570 0.104 0.000 2.499 41 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 41 I C 0.206 176.410 176.117 0.144 0.000 1.048 41 I CA -1.062 60.318 61.300 0.134 0.000 1.062 41 I CB 1.851 39.968 38.000 0.196 0.000 1.238 41 I HN -0.171 nan 8.210 nan 0.000 0.426 42 V N 4.472 124.459 119.914 0.122 0.000 2.581 42 V HA 0.789 4.909 4.120 -0.000 0.000 0.303 42 V C -0.385 175.770 176.094 0.103 0.000 1.041 42 V CA -0.598 61.771 62.300 0.116 0.000 0.907 42 V CB 1.809 33.683 31.823 0.085 0.000 0.994 42 V HN 0.897 nan 8.190 nan 0.000 0.442 43 M N 3.412 123.082 119.600 0.117 0.000 2.520 43 M HA 0.794 5.274 4.480 -0.000 0.000 0.283 43 M C -1.561 174.798 176.300 0.100 0.000 1.237 43 M CA -0.227 55.115 55.300 0.069 0.000 0.885 43 M CB 2.390 34.984 32.600 -0.010 0.000 1.727 43 M HN 0.864 nan 8.290 nan 0.000 0.468 44 S N 2.017 117.742 115.700 0.042 0.000 2.575 44 S HA 0.870 5.340 4.470 -0.000 0.000 0.278 44 S C -1.437 173.164 174.600 0.002 0.000 1.139 44 S CA -0.290 57.936 58.200 0.044 0.000 0.954 44 S CB 1.847 65.043 63.200 -0.007 0.000 1.054 44 S HN 0.976 nan 8.310 nan 0.000 0.483 45 A N 4.770 127.597 122.820 0.012 0.000 2.508 45 A HA 0.460 4.780 4.320 -0.000 0.000 0.336 45 A C -0.077 177.507 177.584 -0.001 0.000 1.360 45 A CA -0.689 51.334 52.037 -0.024 0.000 0.841 45 A CB -0.078 18.873 19.000 -0.082 0.000 1.136 45 A HN 0.830 nan 8.150 nan 0.000 0.489 46 N N 1.584 120.281 118.700 -0.005 0.000 2.524 46 N HA 0.552 5.292 4.740 -0.000 0.000 0.283 46 N C 0.777 176.298 175.510 0.020 0.000 1.142 46 N CA 1.174 54.225 53.050 0.002 0.000 0.984 46 N CB 1.181 39.651 38.487 -0.029 0.000 1.155 46 N HN 0.808 nan 8.380 nan 0.000 0.467 47 G N 2.346 111.168 108.800 0.037 0.000 1.894 47 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.076 47 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.076 47 G C -1.198 173.824 174.900 0.204 0.000 0.954 47 G CA -0.628 44.505 45.100 0.055 0.000 1.214 47 G HN 0.502 nan 8.290 nan 0.000 0.409 48 F N 3.988 124.011 119.950 0.123 0.000 2.404 48 F HA 0.713 5.240 4.527 -0.000 0.000 0.359 48 F C 1.490 177.374 175.800 0.141 0.000 1.134 48 F CA -0.271 57.849 58.000 0.201 0.000 1.160 48 F CB 0.791 40.005 39.000 0.358 0.000 1.186 48 F HN 0.840 nan 8.300 nan 0.000 0.526 49 A N 5.855 128.599 122.820 -0.127 0.000 1.884 49 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 49 A C 2.396 179.730 177.584 -0.417 0.000 1.197 49 A CA 2.365 54.275 52.037 -0.211 0.000 0.637 49 A CB -1.378 17.563 19.000 -0.098 0.000 0.827 49 A HN 1.000 nan 8.150 nan 0.000 0.450 50 A N -0.665 121.661 122.820 -0.824 0.000 1.948 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 50 A C 1.821 179.136 177.584 -0.448 0.000 1.177 50 A CA 2.224 53.878 52.037 -0.638 0.000 0.636 50 A CB -0.654 17.928 19.000 -0.697 0.000 0.815 50 A HN 0.510 nan 8.150 nan 0.000 0.449 51 D N -0.691 119.397 120.400 -0.521 0.000 2.103 51 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 51 D C 2.180 178.398 176.300 -0.137 0.000 0.978 51 D CA 1.414 55.403 54.000 -0.020 0.000 0.829 51 D CB -0.731 40.301 40.800 0.387 0.000 0.981 51 D HN 0.383 nan 8.370 nan 0.000 0.464 52 G N 0.612 109.330 108.800 -0.137 0.000 2.440 52 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G C 1.353 176.153 174.900 -0.166 0.000 1.154 52 G CA 0.938 45.960 45.100 -0.130 0.000 0.767 52 G HN 0.149 nan 8.290 nan 0.000 0.552 53 D N 0.815 121.116 120.400 -0.166 0.000 2.097 53 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 53 D C 2.843 179.020 176.300 -0.204 0.000 0.984 53 D CA 1.236 55.127 54.000 -0.182 0.000 0.826 53 D CB -0.499 40.209 40.800 -0.153 0.000 0.973 53 D HN 0.280 nan 8.370 nan 0.000 0.460 54 A N 0.416 123.125 122.820 -0.185 0.000 1.933 54 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 54 A C 2.126 179.553 177.584 -0.262 0.000 1.175 54 A CA 1.033 52.978 52.037 -0.153 0.000 0.628 54 A CB -0.680 18.302 19.000 -0.031 0.000 0.814 54 A HN 0.248 nan 8.150 nan 0.000 0.444 55 L N -0.239 120.704 121.223 -0.466 0.000 2.005 55 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 55 L C 2.452 179.166 176.870 -0.259 0.000 1.072 55 L CA 1.885 56.398 54.840 -0.545 0.000 0.744 55 L CB -0.607 41.032 42.059 -0.699 0.000 0.895 55 L HN 0.152 nan 8.230 nan 0.000 0.433 56 V N -0.072 119.711 119.914 -0.219 0.000 2.282 56 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 56 V C 2.673 178.689 176.094 -0.130 0.000 1.057 56 V CA 2.272 64.487 62.300 -0.143 0.000 1.032 56 V CB -0.674 30.999 31.823 -0.250 0.000 0.645 56 V HN 0.502 nan 8.190 nan 0.000 0.447 57 K N -0.399 119.890 120.400 -0.185 0.000 2.032 57 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 57 K C 2.415 178.967 176.600 -0.081 0.000 1.048 57 K CA 1.867 58.067 56.287 -0.146 0.000 0.927 57 K CB -0.175 32.244 32.500 -0.134 0.000 0.712 57 K HN 0.265 nan 8.250 nan 0.000 0.441 58 R N -0.691 119.771 120.500 -0.063 0.000 2.073 58 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 58 R C 2.206 178.517 176.300 0.018 0.000 1.134 58 R CA 1.787 57.879 56.100 -0.014 0.000 0.952 58 R CB -0.383 29.914 30.300 -0.005 0.000 0.850 58 R HN 0.221 nan 8.270 nan 0.000 0.433 59 F N 1.728 121.598 119.950 -0.134 0.000 2.102 59 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 59 F C 1.756 177.493 175.800 -0.106 0.000 1.105 59 F CA 1.588 59.509 58.000 -0.130 0.000 1.239 59 F CB -0.096 38.802 39.000 -0.171 0.000 0.991 59 F HN -0.153 nan 8.300 nan 0.000 0.474 60 K N 0.031 120.282 120.400 -0.248 0.000 2.063 60 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 60 K C 2.113 178.549 176.600 -0.274 0.000 1.048 60 K CA 1.613 57.703 56.287 -0.329 0.000 0.928 60 K CB -0.578 31.815 32.500 -0.179 0.000 0.713 60 K HN 0.405 nan 8.250 nan 0.000 0.442 61 N N 0.316 118.937 118.700 -0.132 0.000 2.381 61 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 61 N C 1.785 177.326 175.510 0.052 0.000 1.025 61 N CA 0.602 53.653 53.050 0.002 0.000 0.888 61 N CB 0.136 38.675 38.487 0.085 0.000 0.965 61 N HN 0.036 nan 8.380 nan 0.000 0.438 62 S N -0.117 115.525 115.700 -0.096 0.000 2.355 62 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 62 S C 2.033 176.528 174.600 -0.175 0.000 1.031 62 S CA 0.834 58.989 58.200 -0.074 0.000 0.993 62 S CB -0.225 62.911 63.200 -0.105 0.000 0.859 62 S HN 0.162 nan 8.310 nan 0.000 0.453 63 V N 2.385 122.011 119.914 -0.481 0.000 2.332 63 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 63 V C 2.513 178.266 176.094 -0.567 0.000 1.055 63 V CA 2.293 64.253 62.300 -0.566 0.000 1.038 63 V CB -0.741 30.680 31.823 -0.671 0.000 0.651 63 V HN 0.521 nan 8.190 nan 0.000 0.450 64 K N -1.106 119.034 120.400 -0.433 0.000 2.009 64 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 64 K C 1.964 178.203 176.600 -0.602 0.000 1.049 64 K CA 2.350 58.322 56.287 -0.524 0.000 0.929 64 K CB -0.309 31.934 32.500 -0.429 0.000 0.714 64 K HN 0.526 nan 8.250 nan 0.000 0.440 65 W N -0.214 120.961 121.300 -0.209 0.000 2.467 65 W HA -0.102 4.558 4.660 -0.000 0.000 0.275 65 W C 2.029 178.562 176.519 0.024 0.000 1.239 65 W CA 0.685 58.038 57.345 0.012 0.000 1.266 65 W CB -0.375 29.134 29.460 0.082 0.000 1.112 65 W HN 0.224 nan 8.180 nan 0.000 0.576 66 Y N 0.473 120.754 120.300 -0.033 0.000 2.165 66 Y HA -0.341 4.209 4.550 -0.000 0.000 0.286 66 Y C 2.617 178.524 175.900 0.012 0.000 1.155 66 Y CA 2.292 60.366 58.100 -0.043 0.000 1.164 66 Y CB -0.800 37.554 38.460 -0.175 0.000 0.978 66 Y HN -0.056 nan 8.280 nan 0.000 0.513 67 H N -1.149 117.901 119.070 -0.034 0.000 2.293 67 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 67 H C 2.195 177.473 175.328 -0.082 0.000 1.082 67 H CA 1.741 57.708 56.048 -0.136 0.000 1.308 67 H CB -1.149 28.475 29.762 -0.231 0.000 1.375 67 H HN 0.316 nan 8.280 nan 0.000 0.495 68 F N 1.542 121.475 119.950 -0.029 0.000 2.154 68 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 68 F C 1.298 177.078 175.800 -0.034 0.000 1.087 68 F CA 1.144 59.080 58.000 -0.108 0.000 1.274 68 F CB -0.433 38.380 39.000 -0.312 0.000 1.009 68 F HN 0.156 nan 8.300 nan 0.000 0.485 69 D N -0.420 120.097 120.400 0.195 0.000 2.706 69 D HA -0.009 4.631 4.640 -0.000 0.000 0.236 69 D C 0.129 176.406 176.300 -0.038 0.000 1.231 69 D CA 0.117 54.176 54.000 0.098 0.000 0.828 69 D CB -1.009 39.875 40.800 0.140 0.000 1.015 69 D HN 0.348 nan 8.370 nan 0.000 0.484 70 N N 1.694 120.364 118.700 -0.051 0.000 3.234 70 N HA -0.023 4.717 4.740 -0.000 0.000 0.272 70 N C -0.361 175.124 175.510 -0.043 0.000 1.254 70 N CA -0.276 52.756 53.050 -0.030 0.000 1.087 70 N CB 0.186 38.657 38.487 -0.028 0.000 1.356 70 N HN -0.077 nan 8.380 nan 0.000 0.511 71 D N 0.772 121.149 120.400 -0.040 0.000 2.839 71 D HA -0.243 4.397 4.640 -0.000 0.000 0.229 71 D C 0.211 176.459 176.300 -0.087 0.000 1.170 71 D CA 1.177 55.103 54.000 -0.123 0.000 0.698 71 D CB -0.260 40.427 40.800 -0.189 0.000 1.067 71 D HN 0.636 nan 8.370 nan 0.000 0.422 72 K N 1.179 121.585 120.400 0.011 0.000 2.414 72 K HA 0.007 4.327 4.320 -0.000 0.000 0.272 72 K C 0.462 177.247 176.600 0.307 0.000 0.993 72 K CA -0.025 56.318 56.287 0.094 0.000 0.964 72 K CB 0.711 33.238 32.500 0.046 0.000 0.925 72 K HN -0.050 nan 8.250 nan 0.000 0.487 73 K N 3.885 124.429 120.400 0.239 0.000 2.298 73 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 73 K C -0.673 176.102 176.600 0.290 0.000 1.032 73 K CA -0.576 55.868 56.287 0.261 0.000 0.958 73 K CB 0.560 33.138 32.500 0.130 0.000 0.978 73 K HN 0.395 nan 8.250 nan 0.000 0.472 74 L N 4.806 126.118 121.223 0.149 0.000 2.295 74 L HA 0.142 4.482 4.340 -0.000 0.000 0.288 74 L C -0.409 176.421 176.870 -0.066 0.000 1.079 74 L CA 0.338 55.066 54.840 -0.188 0.000 0.830 74 L CB 0.500 42.282 42.059 -0.461 0.000 1.200 74 L HN 0.709 nan 8.230 nan 0.000 0.438 75 S N 3.689 119.367 115.700 -0.036 0.000 2.579 75 S HA 0.066 4.536 4.470 -0.000 0.000 0.275 75 S C 1.348 175.936 174.600 -0.020 0.000 1.345 75 S CA -0.321 57.883 58.200 0.006 0.000 1.031 75 S CB 0.618 63.835 63.200 0.028 0.000 0.892 75 S HN 0.708 nan 8.310 nan 0.000 0.529 76 I N 1.960 122.542 120.570 0.020 0.000 2.264 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 76 I C 2.398 178.414 176.117 -0.168 0.000 1.111 76 I CA 1.803 63.105 61.300 0.002 0.000 1.382 76 I CB -0.459 37.621 38.000 0.134 0.000 1.060 76 I HN 0.911 nan 8.210 nan 0.000 0.418 77 N N -0.371 118.278 118.700 -0.085 0.000 2.188 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 77 N C 1.683 177.089 175.510 -0.174 0.000 1.018 77 N CA 1.805 54.759 53.050 -0.159 0.000 0.858 77 N CB -0.598 37.922 38.487 0.055 0.000 0.989 77 N HN 0.297 nan 8.380 nan 0.000 0.426 78 S N 0.899 116.534 115.700 -0.109 0.000 2.387 78 S HA 0.130 4.600 4.470 -0.000 0.000 0.226 78 S C 2.246 176.762 174.600 -0.139 0.000 1.026 78 S CA 0.823 58.961 58.200 -0.104 0.000 0.972 78 S CB -0.322 62.810 63.200 -0.113 0.000 0.814 78 S HN 0.648 nan 8.310 nan 0.000 0.477 79 A N 1.805 124.543 122.820 -0.137 0.000 1.902 79 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 79 A C 2.357 179.795 177.584 -0.244 0.000 1.181 79 A CA 1.693 53.695 52.037 -0.058 0.000 0.623 79 A CB -1.139 17.900 19.000 0.065 0.000 0.818 79 A HN 0.498 nan 8.150 nan 0.000 0.443 80 A N -0.022 122.574 122.820 -0.375 0.000 1.883 80 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 80 A C 2.200 179.479 177.584 -0.509 0.000 1.186 80 A CA 2.369 54.131 52.037 -0.457 0.000 0.624 80 A CB -0.487 17.900 19.000 -1.022 0.000 0.822 80 A HN 0.479 nan 8.150 nan 0.000 0.444 81 R N 0.542 120.818 120.500 -0.373 0.000 2.081 81 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 81 R C 1.939 178.250 176.300 0.019 0.000 1.131 81 R CA 2.091 58.112 56.100 -0.131 0.000 0.960 81 R CB -1.097 29.234 30.300 0.053 0.000 0.856 81 R HN 0.763 nan 8.270 nan 0.000 0.436 82 N N -0.507 118.175 118.700 -0.031 0.000 2.069 82 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 82 N C 1.434 176.944 175.510 -0.000 0.000 1.031 82 N CA 1.441 54.511 53.050 0.032 0.000 0.852 82 N CB 0.006 38.526 38.487 0.056 0.000 1.018 82 N HN 0.150 nan 8.380 nan 0.000 0.423 83 I N 1.559 122.003 120.570 -0.210 0.000 2.208 83 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 83 I C 2.541 178.515 176.117 -0.238 0.000 1.097 83 I CA 1.270 62.316 61.300 -0.423 0.000 1.363 83 I CB -1.570 35.785 38.000 -1.074 0.000 1.051 83 I HN 0.463 nan 8.210 nan 0.000 0.413 84 Q N 0.524 120.271 119.800 -0.089 0.000 2.077 84 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 84 Q C 2.264 178.280 176.000 0.027 0.000 0.989 84 Q CA 2.050 57.889 55.803 0.060 0.000 0.853 84 Q CB -0.119 28.686 28.738 0.111 0.000 0.907 84 Q HN 0.542 nan 8.270 nan 0.000 0.418 85 H N -0.135 118.972 119.070 0.062 0.000 2.389 85 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 85 H C 1.917 177.306 175.328 0.101 0.000 1.081 85 H CA 1.489 57.595 56.048 0.098 0.000 1.345 85 H CB 0.020 29.822 29.762 0.068 0.000 1.393 85 H HN 0.216 nan 8.280 nan 0.000 0.520 86 L N -0.296 121.022 121.223 0.158 0.000 2.017 86 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 86 L C 2.074 179.061 176.870 0.195 0.000 1.073 86 L CA 1.108 56.034 54.840 0.144 0.000 0.745 86 L CB -0.407 41.688 42.059 0.059 0.000 0.894 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 L N -1.777 119.530 121.223 0.140 0.000 2.005 87 L HA -0.256 4.084 4.340 -0.000 0.000 0.207 87 L C 2.531 179.461 176.870 0.100 0.000 1.072 87 L CA 1.351 56.301 54.840 0.185 0.000 0.744 87 L CB -0.611 41.523 42.059 0.125 0.000 0.895 87 L HN 0.155 nan 8.230 nan 0.000 0.433 88 Y N 0.782 121.074 120.300 -0.013 0.000 2.421 88 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 88 Y C 2.259 178.105 175.900 -0.091 0.000 1.136 88 Y CA 1.055 59.108 58.100 -0.078 0.000 1.255 88 Y CB -0.245 38.143 38.460 -0.121 0.000 0.991 88 Y HN 0.117 nan 8.280 nan 0.000 0.552 89 G N -0.382 108.433 108.800 0.024 0.000 2.470 89 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 89 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 89 G C 1.284 176.107 174.900 -0.129 0.000 1.121 89 G CA 0.464 45.561 45.100 -0.005 0.000 0.766 89 G HN 0.304 nan 8.290 nan 0.000 0.553 90 K N -0.102 120.166 120.400 -0.219 0.000 2.699 90 K HA 0.203 4.523 4.320 -0.000 0.000 0.210 90 K C 1.718 178.128 176.600 -0.316 0.000 1.076 90 K CA -0.505 55.616 56.287 -0.277 0.000 1.109 90 K CB 0.617 32.809 32.500 -0.512 0.000 0.862 90 K HN 0.031 nan 8.250 nan 0.000 0.470 91 R N 0.300 120.457 120.500 -0.570 0.000 2.159 91 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 91 R C 0.426 176.316 176.300 -0.682 0.000 1.131 91 R CA 1.715 57.297 56.100 -0.863 0.000 0.982 91 R CB -0.089 29.242 30.300 -1.616 0.000 0.868 91 R HN 0.092 nan 8.270 nan 0.000 0.453 92 F N -1.304 118.600 119.950 -0.077 0.000 2.647 92 F HA 0.352 4.879 4.527 -0.000 0.000 0.300 92 F C -0.258 175.619 175.800 0.128 0.000 1.106 92 F CA -0.457 57.546 58.000 0.005 0.000 1.313 92 F CB 0.508 39.499 39.000 -0.016 0.000 1.007 92 F HN -0.110 nan 8.300 nan 0.000 0.536 93 F N 1.224 121.193 119.950 0.031 0.000 3.177 93 F HA 0.321 4.848 4.527 -0.000 0.000 0.446 93 F C -3.125 172.668 175.800 -0.012 0.000 1.007 93 F CA -2.924 55.094 58.000 0.030 0.000 1.259 93 F CB -0.163 38.829 39.000 -0.013 0.000 2.840 93 F HN -0.181 nan 8.300 nan 0.000 0.597 94 P HA 0.018 nan 4.420 nan 0.000 0.267 94 P C -0.815 176.546 177.300 0.102 0.000 1.201 94 P CA 0.609 63.741 63.100 0.054 0.000 0.775 94 P CB 0.380 32.157 31.700 0.129 0.000 0.854 95 Y N 0.760 121.124 120.300 0.106 0.000 2.486 95 Y HA 0.085 4.635 4.550 -0.000 0.000 0.348 95 Y C 0.797 176.828 175.900 0.217 0.000 1.000 95 Y CA -0.372 57.814 58.100 0.143 0.000 1.253 95 Y CB 0.063 38.550 38.460 0.044 0.000 1.140 95 Y HN 0.363 nan 8.280 nan 0.000 0.526 96 Y N 5.516 125.990 120.300 0.290 0.000 2.937 96 Y HA 0.276 4.826 4.550 -0.000 0.000 0.364 96 Y C -0.127 175.857 175.900 0.140 0.000 1.164 96 Y CA -0.822 57.312 58.100 0.058 0.000 2.025 96 Y CB -0.804 37.535 38.460 -0.202 0.000 2.155 96 Y HN 0.303 nan 8.280 nan 0.000 0.409 97 V N -0.033 119.927 119.914 0.078 0.000 3.049 97 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 97 V C -1.224 174.908 176.094 0.063 0.000 1.148 97 V CA -1.094 61.227 62.300 0.035 0.000 0.990 97 V CB 1.997 33.856 31.823 0.059 0.000 1.039 97 V HN 0.352 nan 8.190 nan 0.000 0.430 98 H N 2.515 121.553 119.070 -0.053 0.000 2.623 98 H HA 0.715 5.271 4.556 -0.000 0.000 0.299 98 H C -0.268 175.074 175.328 0.023 0.000 1.052 98 H CA 0.468 56.509 56.048 -0.012 0.000 1.231 98 H CB 0.973 30.710 29.762 -0.040 0.000 1.389 98 H HN 1.190 nan 8.280 nan 0.000 0.469 99 T N 5.032 119.758 114.554 0.287 0.000 2.859 99 T HA 0.658 5.008 4.350 -0.000 0.000 0.281 99 T C -0.243 174.598 174.700 0.235 0.000 1.005 99 T CA -0.691 61.482 62.100 0.121 0.000 1.025 99 T CB 0.388 69.227 68.868 -0.049 0.000 0.977 99 T HN 0.496 nan 8.240 nan 0.000 0.458 100 I N 4.685 125.313 120.570 0.098 0.000 2.647 100 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 100 I C -0.375 175.814 176.117 0.120 0.000 1.078 100 I CA -1.325 60.058 61.300 0.138 0.000 1.048 100 I CB 2.185 40.190 38.000 0.009 0.000 1.239 100 I HN 0.746 nan 8.210 nan 0.000 0.421 101 I N 2.094 122.776 120.570 0.186 0.000 2.785 101 I HA 1.006 5.176 4.170 -0.000 0.000 0.302 101 I C -0.909 175.295 176.117 0.145 0.000 1.069 101 I CA -0.600 60.775 61.300 0.126 0.000 1.045 101 I CB 2.247 40.292 38.000 0.076 0.000 1.236 101 I HN 0.586 nan 8.210 nan 0.000 0.429 102 A N 2.983 125.869 122.820 0.111 0.000 2.539 102 A HA 1.031 5.351 4.320 -0.000 0.000 0.296 102 A C -0.317 177.324 177.584 0.096 0.000 1.073 102 A CA -0.007 52.087 52.037 0.095 0.000 0.700 102 A CB 1.616 20.652 19.000 0.059 0.000 1.296 102 A HN 1.446 nan 8.150 nan 0.000 0.405 103 G N -0.570 108.280 108.800 0.083 0.000 2.435 103 G HA2 0.528 4.488 3.960 -0.000 0.000 0.228 103 G HA3 0.528 4.488 3.960 -0.000 0.000 0.228 103 G C -1.909 173.023 174.900 0.053 0.000 1.198 103 G CA -0.434 44.713 45.100 0.079 0.000 0.948 103 G HN 0.995 nan 8.290 nan 0.000 0.487 104 L N 1.494 122.753 121.223 0.059 0.000 2.381 104 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 104 L C -0.378 176.525 176.870 0.055 0.000 0.997 104 L CA -1.095 53.767 54.840 0.037 0.000 0.818 104 L CB 2.205 44.286 42.059 0.038 0.000 1.310 104 L HN 0.839 nan 8.230 nan 0.000 0.416 105 D N 0.021 120.446 120.400 0.042 0.000 2.376 105 D HA 0.011 4.651 4.640 -0.000 0.000 0.268 105 D C 0.231 176.559 176.300 0.047 0.000 1.252 105 D CA -0.364 53.673 54.000 0.062 0.000 1.041 105 D CB 0.438 41.269 40.800 0.052 0.000 1.109 105 D HN 0.492 nan 8.370 nan 0.000 0.552 106 E N -0.262 119.966 120.200 0.047 0.000 2.335 106 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 106 E C -0.672 175.946 176.600 0.029 0.000 1.150 106 E CA -0.160 56.264 56.400 0.040 0.000 1.001 106 E CB -0.288 29.439 29.700 0.044 0.000 1.127 106 E HN 0.148 nan 8.360 nan 0.000 0.462 107 K N -1.811 118.573 120.400 -0.026 0.000 7.455 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.613 107 K C 0.044 176.586 176.600 -0.097 0.000 2.565 107 K CA 0.649 56.891 56.287 -0.075 0.000 1.987 107 K CB -1.252 31.190 32.500 -0.097 0.000 2.328 107 K HN 0.347 nan 8.250 nan 0.000 0.309 108 G N 0.235 108.927 108.800 -0.180 0.000 2.441 108 G HA2 0.516 4.476 3.960 -0.000 0.000 0.243 108 G HA3 0.516 4.476 3.960 -0.000 0.000 0.243 108 G C -0.448 174.335 174.900 -0.195 0.000 1.281 108 G CA 0.323 45.294 45.100 -0.215 0.000 0.854 108 G HN 0.830 nan 8.290 nan 0.000 0.560 109 A N 1.112 123.854 122.820 -0.130 0.000 2.486 109 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 109 A C -1.046 176.476 177.584 -0.104 0.000 1.048 109 A CA -0.495 51.459 52.037 -0.139 0.000 0.696 109 A CB 2.136 21.108 19.000 -0.047 0.000 1.278 109 A HN 1.097 nan 8.150 nan 0.000 0.405 110 V N 1.970 121.757 119.914 -0.212 0.000 2.638 110 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 110 V C -1.520 174.422 176.094 -0.253 0.000 1.052 110 V CA -0.400 61.825 62.300 -0.125 0.000 0.885 110 V CB 1.582 33.341 31.823 -0.106 0.000 0.999 110 V HN 0.819 nan 8.190 nan 0.000 0.424 111 Y N 1.981 122.261 120.300 -0.033 0.000 2.425 111 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 111 Y C 0.348 176.182 175.900 -0.110 0.000 0.969 111 Y CA -0.522 57.514 58.100 -0.106 0.000 1.052 111 Y CB 2.544 40.935 38.460 -0.115 0.000 1.215 111 Y HN 0.690 nan 8.280 nan 0.000 0.451 112 S N 2.117 117.770 115.700 -0.079 0.000 2.542 112 S HA 0.857 5.327 4.470 -0.000 0.000 0.293 112 S C -1.399 173.116 174.600 -0.141 0.000 1.089 112 S CA -0.716 57.515 58.200 0.052 0.000 0.961 112 S CB 1.456 64.743 63.200 0.146 0.000 1.062 112 S HN 0.321 nan 8.310 nan 0.000 0.483 113 F N 0.608 120.678 119.950 0.198 0.000 2.579 113 F HA 0.583 5.110 4.527 -0.000 0.000 0.324 113 F C 0.370 176.234 175.800 0.107 0.000 1.058 113 F CA -1.097 56.997 58.000 0.157 0.000 0.944 113 F CB 1.035 40.086 39.000 0.085 0.000 1.245 113 F HN 0.645 nan 8.300 nan 0.000 0.477 114 D N 1.221 121.769 120.400 0.246 0.000 2.329 114 D HA 0.304 4.944 4.640 -0.000 0.000 0.246 114 D C -1.871 174.505 176.300 0.127 0.000 1.111 114 D CA -2.088 51.967 54.000 0.093 0.000 0.941 114 D CB 1.451 42.307 40.800 0.093 0.000 1.169 114 D HN 0.102 nan 8.370 nan 0.000 0.441 115 P HA -0.097 nan 4.420 nan 0.000 0.219 115 P C 0.490 177.859 177.300 0.115 0.000 1.146 115 P CA 1.022 64.171 63.100 0.082 0.000 0.808 115 P CB 0.157 31.880 31.700 0.039 0.000 0.779 116 V N -5.678 114.300 119.914 0.106 0.000 3.099 116 V HA 0.648 4.768 4.120 -0.000 0.000 0.356 116 V C 1.184 177.409 176.094 0.218 0.000 1.364 116 V CA 0.163 62.523 62.300 0.100 0.000 1.229 116 V CB -0.550 31.285 31.823 0.020 0.000 1.227 116 V HN 0.279 nan 8.190 nan 0.000 0.493 117 G N -0.102 108.842 108.800 0.241 0.000 2.176 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 117 G C 0.309 175.423 174.900 0.356 0.000 0.986 117 G CA 0.248 45.537 45.100 0.314 0.000 0.643 117 G HN 1.003 nan 8.290 nan 0.000 0.522 118 S N 0.326 116.181 115.700 0.258 0.000 2.549 118 S HA 0.674 5.144 4.470 -0.000 0.000 0.279 118 S C -0.091 174.631 174.600 0.203 0.000 1.321 118 S CA 0.349 58.651 58.200 0.170 0.000 1.054 118 S CB 0.316 63.559 63.200 0.072 0.000 0.899 118 S HN 1.522 nan 8.310 nan 0.000 0.497 119 Y N 1.349 121.596 120.300 -0.087 0.000 2.597 119 Y HA 0.864 5.414 4.550 -0.000 0.000 0.340 119 Y C -0.917 174.878 175.900 -0.176 0.000 1.097 119 Y CA -1.124 56.807 58.100 -0.281 0.000 1.037 119 Y CB 1.223 39.294 38.460 -0.648 0.000 1.305 119 Y HN 0.515 nan 8.280 nan 0.000 0.463 120 E N 1.242 121.389 120.200 -0.089 0.000 2.392 120 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 120 E C -1.804 174.754 176.600 -0.070 0.000 0.964 120 E CA -0.885 55.448 56.400 -0.112 0.000 0.777 120 E CB 2.161 31.783 29.700 -0.130 0.000 1.249 120 E HN 0.759 nan 8.360 nan 0.000 0.449 121 R N 1.884 122.275 120.500 -0.182 0.000 2.349 121 R HA 0.528 4.868 4.340 -0.000 0.000 0.299 121 R C -0.581 175.524 176.300 -0.324 0.000 1.027 121 R CA -0.050 55.729 56.100 -0.534 0.000 0.958 121 R CB 0.758 30.639 30.300 -0.699 0.000 1.047 121 R HN 0.623 nan 8.270 nan 0.000 0.468 122 E N 1.404 121.414 120.200 -0.318 0.000 2.458 122 E HA 0.058 4.408 4.350 -0.000 0.000 0.278 122 E C -0.539 175.948 176.600 -0.189 0.000 1.004 122 E CA -0.768 55.513 56.400 -0.199 0.000 0.823 122 E CB 1.647 31.266 29.700 -0.135 0.000 1.396 122 E HN 0.420 nan 8.360 nan 0.000 0.463 123 Q N -0.181 119.539 119.800 -0.133 0.000 2.212 123 Q HA 0.108 4.448 4.340 -0.000 0.000 0.199 123 Q C -0.104 175.847 176.000 -0.081 0.000 0.950 123 Q CA 0.844 56.582 55.803 -0.108 0.000 0.863 123 Q CB 0.201 28.913 28.738 -0.043 0.000 0.944 123 Q HN 0.564 nan 8.270 nan 0.000 0.465 124 C N -2.042 117.213 119.300 -0.075 0.000 3.312 124 C HA 0.908 5.368 4.460 -0.000 0.000 0.332 124 C C -1.487 173.476 174.990 -0.045 0.000 1.340 124 C CA -1.368 57.617 59.018 -0.054 0.000 1.265 124 C CB 1.641 29.349 27.740 -0.052 0.000 1.563 124 C HN 0.297 nan 8.230 nan 0.000 0.471 125 R N 1.067 121.551 120.500 -0.025 0.000 2.633 125 R HA 0.698 5.038 4.340 -0.000 0.000 0.256 125 R C -1.160 175.131 176.300 -0.015 0.000 1.131 125 R CA 0.536 56.628 56.100 -0.012 0.000 0.994 125 R CB 0.983 31.281 30.300 -0.003 0.000 1.261 125 R HN 2.061 nan 8.270 nan 0.000 0.446 126 A N 1.980 124.794 122.820 -0.011 0.000 2.312 126 A HA 0.886 5.206 4.320 -0.000 0.000 0.328 126 A C -0.336 177.213 177.584 -0.059 0.000 1.158 126 A CA -0.130 51.883 52.037 -0.040 0.000 0.821 126 A CB 1.459 20.432 19.000 -0.044 0.000 1.170 126 A HN 0.901 nan 8.150 nan 0.000 0.490 127 G N -0.718 107.996 108.800 -0.143 0.000 2.660 127 G HA2 0.801 4.761 3.960 -0.000 0.000 0.294 127 G HA3 0.801 4.761 3.960 -0.000 0.000 0.294 127 G C 0.001 174.827 174.900 -0.123 0.000 1.369 127 G CA 0.116 45.071 45.100 -0.241 0.000 0.912 127 G HN 2.308 nan 8.290 nan 0.000 0.479 128 G N -0.621 108.174 108.800 -0.009 0.000 2.582 128 G HA2 0.328 4.288 3.960 -0.000 0.000 0.222 128 G HA3 0.328 4.288 3.960 -0.000 0.000 0.222 128 G C 1.304 176.152 174.900 -0.087 0.000 1.311 128 G CA 0.753 45.825 45.100 -0.046 0.000 0.915 128 G HN 2.047 nan 8.290 nan 0.000 0.528 129 A N -0.719 122.006 122.820 -0.159 0.000 1.896 129 A HA 0.136 4.456 4.320 -0.000 0.000 0.220 129 A C 2.817 180.169 177.584 -0.385 0.000 1.206 129 A CA 4.175 56.038 52.037 -0.291 0.000 0.647 129 A CB -0.980 17.708 19.000 -0.520 0.000 0.828 129 A HN 2.527 nan 8.150 nan 0.000 0.455 130 A N -1.215 121.349 122.820 -0.427 0.000 2.251 130 A HA 0.533 4.853 4.320 -0.000 0.000 0.209 130 A C 2.117 179.612 177.584 -0.149 0.000 1.187 130 A CA 1.200 53.071 52.037 -0.277 0.000 0.823 130 A CB -0.764 18.041 19.000 -0.325 0.000 0.846 130 A HN 1.148 nan 8.150 nan 0.000 0.486 131 A N 0.970 123.721 122.820 -0.115 0.000 1.940 131 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 131 A C 2.467 180.037 177.584 -0.022 0.000 1.190 131 A CA 2.533 54.539 52.037 -0.051 0.000 0.647 131 A CB -1.028 17.981 19.000 0.015 0.000 0.821 131 A HN 1.114 nan 8.150 nan 0.000 0.457 132 S N -1.219 114.476 115.700 -0.009 0.000 2.481 132 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 132 S C 1.480 176.082 174.600 0.004 0.000 0.996 132 S CA 1.356 59.559 58.200 0.006 0.000 0.942 132 S CB -0.300 62.911 63.200 0.018 0.000 0.768 132 S HN 0.271 nan 8.310 nan 0.000 0.520 133 L N 0.751 121.967 121.223 -0.011 0.000 2.298 133 L HA 0.357 4.697 4.340 -0.000 0.000 0.209 133 L C 2.281 179.136 176.870 -0.025 0.000 1.084 133 L CA 0.872 55.700 54.840 -0.020 0.000 0.816 133 L CB -0.336 41.703 42.059 -0.033 0.000 0.967 133 L HN 0.317 nan 8.230 nan 0.000 0.460 134 I N -2.008 118.540 120.570 -0.037 0.000 2.585 134 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 134 I C 2.232 178.396 176.117 0.078 0.000 1.129 134 I CA 0.496 61.801 61.300 0.008 0.000 1.455 134 I CB -0.342 37.614 38.000 -0.074 0.000 1.111 134 I HN 0.217 nan 8.210 nan 0.000 0.433 135 M N 1.118 120.737 119.600 0.030 0.000 2.106 135 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 135 M C -0.259 176.062 176.300 0.034 0.000 1.068 135 M CA 2.185 57.499 55.300 0.025 0.000 1.100 135 M CB -2.307 30.300 32.600 0.012 0.000 1.351 135 M HN 0.029 nan 8.290 nan 0.000 0.404 136 P HA -0.173 nan 4.420 nan 0.000 0.215 136 P C 1.629 178.983 177.300 0.090 0.000 1.153 136 P CA 1.081 64.213 63.100 0.053 0.000 0.853 136 P CB -0.355 31.379 31.700 0.057 0.000 0.788 137 F N 0.258 120.184 119.950 -0.040 0.000 2.102 137 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 137 F C 1.776 177.544 175.800 -0.053 0.000 1.105 137 F CA 1.449 59.425 58.000 -0.041 0.000 1.239 137 F CB -1.076 37.898 39.000 -0.043 0.000 0.991 137 F HN -0.254 nan 8.300 nan 0.000 0.474 138 L N 0.427 121.577 121.223 -0.123 0.000 2.201 138 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 138 L C 2.083 178.810 176.870 -0.238 0.000 1.105 138 L CA 1.461 56.154 54.840 -0.246 0.000 0.775 138 L CB -1.332 40.667 42.059 -0.100 0.000 0.913 138 L HN 0.139 nan 8.230 nan 0.000 0.440 139 D N -1.135 119.176 120.400 -0.147 0.000 2.144 139 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 139 D C 1.935 178.134 176.300 -0.168 0.000 0.978 139 D CA 0.950 54.871 54.000 -0.131 0.000 0.833 139 D CB -0.039 40.721 40.800 -0.066 0.000 0.961 139 D HN 0.453 nan 8.370 nan 0.000 0.470 140 N N 0.149 118.748 118.700 -0.169 0.000 2.173 140 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 140 N C 1.349 176.716 175.510 -0.238 0.000 1.025 140 N CA 0.602 53.567 53.050 -0.142 0.000 0.852 140 N CB 0.304 38.753 38.487 -0.063 0.000 0.998 140 N HN 0.005 nan 8.380 nan 0.000 0.427 141 Q N 0.217 119.748 119.800 -0.449 0.000 2.425 141 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 141 Q C 1.515 177.154 176.000 -0.603 0.000 0.933 141 Q CA 0.319 55.826 55.803 -0.494 0.000 0.939 141 Q CB 0.906 29.168 28.738 -0.793 0.000 1.044 141 Q HN 0.315 nan 8.270 nan 0.000 0.513 142 V N 0.168 119.694 119.914 -0.647 0.000 3.359 142 V HA 0.101 4.221 4.120 -0.000 0.000 0.245 142 V C 0.933 176.506 176.094 -0.869 0.000 1.247 142 V CA 0.476 62.367 62.300 -0.682 0.000 1.145 142 V CB 0.311 31.911 31.823 -0.372 0.000 0.906 142 V HN 0.246 nan 8.190 nan 0.000 0.464 143 N N -0.437 117.860 118.700 -0.671 0.000 2.235 143 N HA 0.191 4.931 4.740 -0.000 0.000 0.231 143 N C 0.740 176.056 175.510 -0.324 0.000 1.177 143 N CA 0.053 52.825 53.050 -0.464 0.000 0.874 143 N CB 0.939 39.299 38.487 -0.211 0.000 1.097 143 N HN 0.280 nan 8.380 nan 0.000 0.518 144 F N 0.338 120.225 119.950 -0.107 0.000 1.957 144 F HA -0.382 4.145 4.527 -0.000 0.000 0.234 144 F C 0.711 176.474 175.800 -0.061 0.000 1.259 144 F CA 1.543 59.490 58.000 -0.088 0.000 2.014 144 F CB -1.325 37.626 39.000 -0.081 0.000 0.566 144 F HN 0.139 nan 8.300 nan 0.000 0.248 145 Y N 0.841 121.213 120.300 0.121 0.000 2.387 145 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 145 Y C 0.097 176.069 175.900 0.121 0.000 1.067 145 Y CA -1.266 56.899 58.100 0.107 0.000 1.114 145 Y CB 0.921 39.413 38.460 0.055 0.000 1.208 145 Y HN 0.060 nan 8.280 nan 0.000 0.458 146 L N 4.339 125.295 121.223 -0.444 0.000 2.461 146 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 146 L C 0.532 177.615 176.870 0.355 0.000 1.197 146 L CA -0.333 54.510 54.840 0.004 0.000 0.836 146 L CB 0.421 42.426 42.059 -0.090 0.000 1.105 146 L HN 0.687 nan 8.230 nan 0.000 0.477 147 S N 1.089 116.939 115.700 0.250 0.000 2.693 147 S HA 0.181 4.651 4.470 -0.000 0.000 0.276 147 S C 0.799 175.472 174.600 0.123 0.000 1.192 147 S CA -0.716 57.613 58.200 0.214 0.000 0.994 147 S CB 1.853 65.093 63.200 0.068 0.000 1.012 147 S HN 0.444 nan 8.310 nan 0.000 0.550 148 V N 0.881 120.543 119.914 -0.420 0.000 2.594 148 V HA -0.116 4.004 4.120 -0.000 0.000 0.253 148 V C 2.077 178.049 176.094 -0.204 0.000 1.069 148 V CA 2.254 64.113 62.300 -0.735 0.000 1.082 148 V CB -1.079 30.080 31.823 -1.106 0.000 0.680 148 V HN 0.922 nan 8.190 nan 0.000 0.469 149 E N -0.088 120.039 120.200 -0.122 0.000 2.112 149 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 149 E C 2.127 178.725 176.600 -0.004 0.000 0.979 149 E CA 1.200 57.570 56.400 -0.049 0.000 0.814 149 E CB -0.225 29.453 29.700 -0.037 0.000 0.762 149 E HN 0.632 nan 8.360 nan 0.000 0.460 150 E N 0.281 120.494 120.200 0.022 0.000 2.072 150 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 150 E C 1.881 178.514 176.600 0.056 0.000 0.985 150 E CA 0.705 57.128 56.400 0.039 0.000 0.801 150 E CB -0.175 29.553 29.700 0.046 0.000 0.750 150 E HN 0.066 nan 8.360 nan 0.000 0.452 151 V N 1.143 121.121 119.914 0.106 0.000 2.295 151 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 151 V C 2.357 178.509 176.094 0.095 0.000 1.049 151 V CA 1.727 64.112 62.300 0.141 0.000 1.024 151 V CB -0.455 31.559 31.823 0.318 0.000 0.648 151 V HN 0.367 nan 8.190 nan 0.000 0.447 152 I N -0.367 120.240 120.570 0.062 0.000 2.567 152 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 152 I C 2.378 178.478 176.117 -0.029 0.000 1.184 152 I CA 1.528 62.836 61.300 0.013 0.000 1.451 152 I CB -0.666 37.330 38.000 -0.007 0.000 1.089 152 I HN 0.406 nan 8.210 nan 0.000 0.441 153 K N 0.807 121.206 120.400 -0.002 0.000 2.076 153 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 153 K C 2.160 178.790 176.600 0.050 0.000 1.051 153 K CA 0.910 57.194 56.287 -0.004 0.000 0.949 153 K CB -0.031 32.477 32.500 0.014 0.000 0.726 153 K HN 0.248 nan 8.250 nan 0.000 0.443 154 L N 0.809 122.084 121.223 0.086 0.000 2.046 154 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 154 L C 2.357 179.356 176.870 0.214 0.000 1.077 154 L CA 0.946 55.889 54.840 0.171 0.000 0.747 154 L CB -0.541 41.562 42.059 0.073 0.000 0.896 154 L HN -0.002 nan 8.230 nan 0.000 0.432 155 V N -0.097 119.903 119.914 0.143 0.000 2.261 155 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 155 V C 2.622 178.829 176.094 0.189 0.000 1.047 155 V CA 1.805 64.217 62.300 0.187 0.000 1.015 155 V CB -0.626 31.254 31.823 0.096 0.000 0.642 155 V HN 0.418 nan 8.190 nan 0.000 0.446 156 R N -0.147 120.354 120.500 0.003 0.000 2.091 156 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 156 R C 2.069 178.377 176.300 0.013 0.000 1.136 156 R CA 1.801 57.849 56.100 -0.086 0.000 0.959 156 R CB -0.482 29.651 30.300 -0.279 0.000 0.856 156 R HN 0.505 nan 8.270 nan 0.000 0.437 157 D N -0.066 120.354 120.400 0.033 0.000 2.144 157 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 157 D C 1.921 178.183 176.300 -0.063 0.000 0.978 157 D CA 1.080 55.076 54.000 -0.007 0.000 0.833 157 D CB -0.105 40.714 40.800 0.031 0.000 0.961 157 D HN 0.006 nan 8.370 nan 0.000 0.470 158 S N -0.139 115.585 115.700 0.040 0.000 2.356 158 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 158 S C 1.753 176.286 174.600 -0.112 0.000 1.032 158 S CA 0.737 58.903 58.200 -0.056 0.000 1.005 158 S CB -0.317 62.952 63.200 0.115 0.000 0.867 158 S HN 0.213 nan 8.310 nan 0.000 0.449 159 F N 1.976 121.884 119.950 -0.069 0.000 2.259 159 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 159 F C 2.859 178.617 175.800 -0.071 0.000 1.088 159 F CA 1.341 59.301 58.000 -0.066 0.000 1.358 159 F CB -1.057 37.907 39.000 -0.060 0.000 1.040 159 F HN 0.275 nan 8.300 nan 0.000 0.505 160 T N -4.040 110.559 114.554 0.076 0.000 2.904 160 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 160 T C 2.150 176.828 174.700 -0.036 0.000 1.059 160 T CA 1.319 63.428 62.100 0.014 0.000 1.137 160 T CB -0.555 68.305 68.868 -0.014 0.000 0.879 160 T HN 0.085 nan 8.240 nan 0.000 0.467 161 S N 1.624 117.267 115.700 -0.096 0.000 2.357 161 S HA 0.195 4.665 4.470 -0.000 0.000 0.221 161 S C 2.645 177.180 174.600 -0.109 0.000 1.031 161 S CA 0.827 58.945 58.200 -0.137 0.000 0.982 161 S CB -0.764 62.282 63.200 -0.257 0.000 0.853 161 S HN 0.725 nan 8.310 nan 0.000 0.458 162 A N 1.367 124.105 122.820 -0.137 0.000 1.865 162 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 162 A C 2.284 179.849 177.584 -0.031 0.000 1.191 162 A CA 2.194 54.157 52.037 -0.123 0.000 0.623 162 A CB -1.525 17.314 19.000 -0.268 0.000 0.826 162 A HN 0.471 nan 8.150 nan 0.000 0.444 163 T N 0.067 114.615 114.554 -0.010 0.000 2.822 163 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 163 T C 1.714 176.435 174.700 0.035 0.000 1.064 163 T CA 1.551 63.675 62.100 0.039 0.000 1.131 163 T CB -0.214 68.689 68.868 0.058 0.000 0.858 163 T HN 0.493 nan 8.240 nan 0.000 0.483 164 E N 0.741 120.946 120.200 0.009 0.000 2.076 164 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 164 E C 2.219 178.824 176.600 0.008 0.000 0.979 164 E CA 0.736 57.138 56.400 0.003 0.000 0.807 164 E CB 0.040 29.730 29.700 -0.018 0.000 0.761 164 E HN 0.295 nan 8.360 nan 0.000 0.454 165 R N -0.198 120.308 120.500 0.010 0.000 2.362 165 R HA 0.145 4.485 4.340 -0.000 0.000 0.227 165 R C 0.157 176.476 176.300 0.032 0.000 0.905 165 R CA 0.055 56.161 56.100 0.010 0.000 1.067 165 R CB 0.031 30.328 30.300 -0.005 0.000 1.078 165 R HN 0.179 nan 8.270 nan 0.000 0.516 166 H N 0.254 119.312 119.070 -0.021 0.000 2.589 166 H HA 0.150 4.706 4.556 -0.000 0.000 0.335 166 H C 1.272 176.603 175.328 0.006 0.000 1.019 166 H CA -0.471 55.569 56.048 -0.014 0.000 1.213 166 H CB 1.075 30.817 29.762 -0.034 0.000 1.472 166 H HN -0.056 nan 8.280 nan 0.000 0.508 167 I N 1.125 121.701 120.570 0.009 0.000 2.916 167 I HA -0.088 4.082 4.170 -0.000 0.000 0.267 167 I C 0.888 177.111 176.117 0.176 0.000 1.263 167 I CA 1.134 62.487 61.300 0.089 0.000 1.471 167 I CB -0.093 37.940 38.000 0.055 0.000 1.089 167 I HN 0.607 nan 8.210 nan 0.000 0.468 168 Q N 0.663 120.691 119.800 0.381 0.000 2.247 168 Q HA 0.371 4.711 4.340 -0.000 0.000 0.204 168 Q C -0.322 175.756 176.000 0.130 0.000 0.872 168 Q CA -0.094 55.851 55.803 0.236 0.000 0.951 168 Q CB 1.002 29.878 28.738 0.231 0.000 1.099 168 Q HN 0.412 nan 8.270 nan 0.000 0.501 169 V N 0.115 120.110 119.914 0.135 0.000 2.495 169 V HA 0.839 4.959 4.120 -0.000 0.000 0.298 169 V C 0.351 176.506 176.094 0.103 0.000 1.031 169 V CA -0.293 62.050 62.300 0.073 0.000 0.871 169 V CB 1.514 33.331 31.823 -0.010 0.000 0.988 169 V HN 0.406 nan 8.190 nan 0.000 0.432 170 G N 2.399 111.271 108.800 0.121 0.000 2.368 170 G HA2 0.393 4.353 3.960 -0.000 0.000 0.269 170 G HA3 0.393 4.353 3.960 -0.000 0.000 0.269 170 G C -0.559 174.416 174.900 0.124 0.000 1.291 170 G CA 0.344 45.514 45.100 0.116 0.000 0.903 170 G HN 0.547 nan 8.290 nan 0.000 0.483 171 D N -1.297 119.172 120.400 0.114 0.000 3.821 171 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 171 D C 0.840 177.241 176.300 0.168 0.000 1.303 171 D CA 3.480 57.564 54.000 0.141 0.000 2.340 171 D CB -1.364 39.532 40.800 0.161 0.000 1.233 171 D HN 1.941 nan 8.370 nan 0.000 0.420 172 G N -0.304 108.600 108.800 0.173 0.000 2.632 172 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 172 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 172 G C -2.181 172.729 174.900 0.017 0.000 1.465 172 G CA -0.295 44.874 45.100 0.115 0.000 0.824 172 G HN 0.269 nan 8.290 nan 0.000 0.509 173 L N 0.246 121.304 121.223 -0.276 0.000 2.356 173 L HA 0.849 5.189 4.340 -0.000 0.000 0.277 173 L C -0.456 176.329 176.870 -0.140 0.000 0.996 173 L CA -0.834 53.832 54.840 -0.290 0.000 0.822 173 L CB 1.889 43.693 42.059 -0.425 0.000 1.256 173 L HN 0.660 nan 8.230 nan 0.000 0.413 174 E N 4.684 124.873 120.200 -0.017 0.000 2.199 174 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 174 E C -1.544 175.049 176.600 -0.012 0.000 0.882 174 E CA -0.555 55.925 56.400 0.134 0.000 0.759 174 E CB 1.338 31.174 29.700 0.227 0.000 1.148 174 E HN 0.674 nan 8.360 nan 0.000 0.412 175 I N 4.214 124.803 120.570 0.031 0.000 2.474 175 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 175 I C -1.032 175.110 176.117 0.042 0.000 1.005 175 I CA -0.843 60.465 61.300 0.013 0.000 1.113 175 I CB 1.437 39.458 38.000 0.035 0.000 1.289 175 I HN 0.422 nan 8.210 nan 0.000 0.436 176 L N 7.034 128.279 121.223 0.036 0.000 2.305 176 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 176 L C -0.688 176.227 176.870 0.074 0.000 1.013 176 L CA -0.181 54.688 54.840 0.047 0.000 0.819 176 L CB 1.250 43.329 42.059 0.033 0.000 1.227 176 L HN 0.353 nan 8.230 nan 0.000 0.417 177 I N 4.169 124.789 120.570 0.083 0.000 2.354 177 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 177 I C -0.339 175.845 176.117 0.113 0.000 0.989 177 I CA -0.456 60.913 61.300 0.115 0.000 1.188 177 I CB 1.748 39.805 38.000 0.094 0.000 1.342 177 I HN 0.110 nan 8.210 nan 0.000 0.457 178 V N 5.516 125.517 119.914 0.146 0.000 2.384 178 V HA 0.733 4.853 4.120 -0.000 0.000 0.287 178 V C 0.205 176.393 176.094 0.155 0.000 1.020 178 V CA -0.390 61.985 62.300 0.124 0.000 0.850 178 V CB 1.441 33.325 31.823 0.102 0.000 0.987 178 V HN 0.936 nan 8.190 nan 0.000 0.436 179 T N 1.423 116.048 114.554 0.119 0.000 2.831 179 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 179 T C -0.251 174.497 174.700 0.081 0.000 1.070 179 T CA -1.078 61.093 62.100 0.119 0.000 1.010 179 T CB 1.862 70.787 68.868 0.095 0.000 1.264 179 T HN 0.688 nan 8.240 nan 0.000 0.532 183 G N 0.330 109.155 108.800 0.043 0.000 2.297 183 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 183 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 183 G C -1.411 173.520 174.900 0.052 0.000 1.267 183 G CA -0.305 44.821 45.100 0.044 0.000 1.127 183 G HN 0.179 nan 8.290 nan 0.000 0.498 184 V N 1.329 121.272 119.914 0.048 0.000 2.384 184 V HA 0.744 4.864 4.120 -0.000 0.000 0.287 184 V C 0.537 176.657 176.094 0.043 0.000 1.020 184 V CA -0.425 61.906 62.300 0.053 0.000 0.850 184 V CB 1.366 33.223 31.823 0.057 0.000 0.987 184 V HN 0.892 nan 8.190 nan 0.000 0.436 185 R N 3.827 124.354 120.500 0.045 0.000 2.711 185 R HA 0.692 5.032 4.340 -0.000 0.000 0.284 185 R C -0.979 175.346 176.300 0.040 0.000 0.968 185 R CA -0.828 55.293 56.100 0.035 0.000 0.924 185 R CB 1.764 32.081 30.300 0.029 0.000 1.162 185 R HN 0.668 nan 8.270 nan 0.000 0.465 186 K N 1.876 122.295 120.400 0.033 0.000 2.324 186 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 186 K C -1.198 175.425 176.600 0.038 0.000 0.932 186 K CA -0.647 55.664 56.287 0.041 0.000 0.799 186 K CB 2.363 34.885 32.500 0.038 0.000 1.154 186 K HN 0.506 nan 8.250 nan 0.000 0.425 187 E N 1.931 122.167 120.200 0.061 0.000 2.238 187 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 187 E C -1.541 175.087 176.600 0.046 0.000 0.887 187 E CA -0.863 55.551 56.400 0.024 0.000 0.769 187 E CB 2.017 31.785 29.700 0.113 0.000 1.187 187 E HN 0.302 nan 8.360 nan 0.000 0.416 188 F N 2.553 122.311 119.950 -0.320 0.000 2.540 188 F HA 0.489 5.016 4.527 -0.000 0.000 0.317 188 F C -1.768 173.724 175.800 -0.513 0.000 1.104 188 F CA -0.596 57.251 58.000 -0.254 0.000 0.913 188 F CB 1.041 39.941 39.000 -0.168 0.000 1.170 188 F HN 0.360 nan 8.300 nan 0.000 0.450 189 Y N 3.599 123.273 120.300 -1.042 0.000 2.457 189 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 189 Y C -0.061 175.269 175.900 -0.951 0.000 0.994 189 Y CA -1.165 56.483 58.100 -0.754 0.000 1.031 189 Y CB 1.402 39.632 38.460 -0.383 0.000 1.246 189 Y HN 0.458 nan 8.280 nan 0.000 0.449 190 E N 3.058 123.020 120.200 -0.396 0.000 2.408 190 E HA 0.345 4.695 4.350 -0.000 0.000 0.259 190 E C -0.835 175.706 176.600 -0.098 0.000 1.110 190 E CA 0.072 56.357 56.400 -0.192 0.000 0.929 190 E CB 1.024 30.710 29.700 -0.022 0.000 0.971 190 E HN 0.557 nan 8.360 nan 0.000 0.438 191 L N 0.913 122.122 121.223 -0.023 0.000 2.424 191 L HA 0.326 4.666 4.340 -0.000 0.000 0.258 191 L C -0.069 176.827 176.870 0.044 0.000 0.995 191 L CA -0.993 53.856 54.840 0.016 0.000 0.821 191 L CB 1.970 44.055 42.059 0.043 0.000 1.383 191 L HN 0.251 nan 8.230 nan 0.000 0.410 192 K N 1.118 121.544 120.400 0.043 0.000 2.491 192 K HA -0.014 4.306 4.320 -0.000 0.000 0.279 192 K C 0.334 176.970 176.600 0.060 0.000 1.026 192 K CA 0.393 56.707 56.287 0.046 0.000 1.070 192 K CB 0.446 32.969 32.500 0.038 0.000 0.887 192 K HN 0.413 nan 8.250 nan 0.000 0.481 193 R N 1.935 122.471 120.500 0.060 0.000 2.363 193 R HA -0.027 4.313 4.340 -0.000 0.000 0.236 193 R C 0.282 176.620 176.300 0.064 0.000 0.966 193 R CA 0.017 56.158 56.100 0.068 0.000 1.100 193 R CB -0.168 30.173 30.300 0.068 0.000 1.125 193 R HN 0.667 nan 8.270 nan 0.000 0.514 194 D N 0.000 120.435 120.400 0.058 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.033 54.000 0.055 0.000 0.868 194 D CB 0.000 40.826 40.800 0.043 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683