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 1szb_1_B DATA FIRST_RESID 3 DATA SEQUENCE LGPKWPEPVF GRLASPGFPG EYANDQERRW TLTAPPGYRL RLYFTHFDLE DATA SEQUENCE LSHLcEYDFV KLSSGAKVLA TLcGQESTDT ERAPGKDTFY SLGSSLDITF DATA SEQUENCE RSDYSNEKPF TGFEAFYAAE DIDEcQVAPG EAPTcDHHcH NHLGGFYcSc DATA SEQUENCE RAGYVLHRNK RTcSEQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.905 176.870 0.058 0.000 1.165 3 L CA 0.000 54.867 54.840 0.045 0.000 0.813 3 L CB 0.000 42.086 42.059 0.045 0.000 0.961 4 G N 1.575 110.420 108.800 0.075 0.000 3.306 4 G HA2 0.094 4.055 3.960 0.001 0.000 0.672 4 G HA3 0.094 4.055 3.960 0.001 0.000 0.672 4 G C -2.914 172.039 174.900 0.089 0.000 1.212 4 G CA -0.545 44.604 45.100 0.081 0.000 1.150 4 G HN 0.366 nan 8.290 nan 0.000 0.509 5 P HA 0.173 nan 4.420 nan 0.000 0.257 5 P C 0.455 177.849 177.300 0.157 0.000 1.189 5 P CA 0.216 63.392 63.100 0.125 0.000 0.780 5 P CB 0.557 32.330 31.700 0.122 0.000 0.772 6 K N 3.804 124.304 120.400 0.167 0.000 2.484 6 K HA 0.091 4.411 4.320 0.001 0.000 0.280 6 K C -0.929 175.869 176.600 0.329 0.000 1.013 6 K CA 0.085 56.480 56.287 0.181 0.000 1.029 6 K CB 0.427 33.000 32.500 0.122 0.000 0.902 6 K HN 0.536 nan 8.250 nan 0.000 0.481 7 W N 5.592 126.896 121.300 0.006 0.000 3.479 7 W HA 0.214 4.874 4.660 0.001 0.000 0.304 7 W C -2.288 174.228 176.519 -0.004 0.000 1.243 7 W CA -1.393 55.955 57.345 0.004 0.000 1.202 7 W CB 1.431 30.889 29.460 -0.004 0.000 1.346 7 W HN 0.564 nan 8.180 nan 0.000 0.539 8 P HA -0.037 nan 4.420 nan 0.000 0.214 8 P C -0.239 176.979 177.300 -0.137 0.000 1.162 8 P CA 1.364 64.291 63.100 -0.289 0.000 0.871 8 P CB 0.326 31.773 31.700 -0.421 0.000 0.783 9 E N 0.399 120.519 120.200 -0.133 0.000 2.383 9 E HA 0.140 4.490 4.350 0.001 0.000 0.264 9 E C -2.121 174.610 176.600 0.218 0.000 1.050 9 E CA -1.546 54.925 56.400 0.119 0.000 0.896 9 E CB -0.112 29.742 29.700 0.256 0.000 0.982 9 E HN 0.155 nan 8.360 nan 0.000 0.424 10 P HA -0.053 nan 4.420 nan 0.000 0.276 10 P C 0.713 178.042 177.300 0.047 0.000 1.244 10 P CA -0.282 62.811 63.100 -0.012 0.000 0.801 10 P CB 0.680 32.258 31.700 -0.203 0.000 1.006 11 V N -1.014 118.892 119.914 -0.013 0.000 2.913 11 V HA 0.055 4.176 4.120 0.001 0.000 0.260 11 V C 0.361 176.576 176.094 0.201 0.000 1.098 11 V CA 1.159 63.506 62.300 0.077 0.000 1.121 11 V CB -1.588 30.289 31.823 0.089 0.000 0.714 11 V HN 0.500 nan 8.190 nan 0.000 0.487 12 F N -1.759 118.208 119.950 0.029 0.000 2.715 12 F HA 0.988 5.516 4.527 0.001 0.000 0.318 12 F C -0.239 175.271 175.800 -0.482 0.000 1.141 12 F CA -0.523 57.356 58.000 -0.201 0.000 0.950 12 F CB 1.030 39.939 39.000 -0.151 0.000 1.374 12 F HN 0.218 nan 8.300 nan 0.000 0.477 13 G N 0.461 108.717 108.800 -0.907 0.000 2.430 13 G HA2 0.553 4.513 3.960 0.001 0.000 0.300 13 G HA3 0.553 4.513 3.960 0.001 0.000 0.300 13 G C -2.478 171.997 174.900 -0.708 0.000 1.330 13 G CA -1.201 43.415 45.100 -0.806 0.000 0.813 13 G HN 0.937 nan 8.290 nan 0.000 0.487 14 R N -0.510 119.739 120.500 -0.420 0.000 2.621 14 R HA 0.746 5.087 4.340 0.001 0.000 0.284 14 R C -1.488 174.524 176.300 -0.479 0.000 0.998 14 R CA -0.734 54.992 56.100 -0.623 0.000 0.895 14 R CB 1.549 31.448 30.300 -0.668 0.000 1.195 14 R HN 0.470 nan 8.270 nan 0.000 0.450 15 L N 2.768 123.601 121.223 -0.649 0.000 2.381 15 L HA 0.894 5.235 4.340 0.001 0.000 0.268 15 L C -0.813 175.561 176.870 -0.826 0.000 0.997 15 L CA -1.027 53.376 54.840 -0.730 0.000 0.818 15 L CB 2.208 43.680 42.059 -0.978 0.000 1.310 15 L HN 0.840 nan 8.230 nan 0.000 0.416 16 A N 0.959 123.314 122.820 -0.774 0.000 2.547 16 A HA 0.680 5.001 4.320 0.001 0.000 0.297 16 A C -0.401 176.692 177.584 -0.819 0.000 1.056 16 A CA -0.555 50.828 52.037 -1.090 0.000 0.688 16 A CB 1.777 20.323 19.000 -0.757 0.000 1.282 16 A HN 0.707 nan 8.150 nan 0.000 0.400 17 S N 1.612 116.577 115.700 -1.225 0.000 2.573 17 S HA 0.441 4.912 4.470 0.001 0.000 0.277 17 S C -2.527 171.948 174.600 -0.208 0.000 1.346 17 S CA -0.645 57.125 58.200 -0.717 0.000 1.034 17 S CB -0.264 62.436 63.200 -0.833 0.000 0.879 17 S HN 0.457 nan 8.310 nan 0.000 0.528 18 P HA 0.228 nan 4.420 nan 0.000 0.264 18 P C 1.055 178.423 177.300 0.113 0.000 1.183 18 P CA 1.269 64.421 63.100 0.086 0.000 0.763 18 P CB -0.014 31.781 31.700 0.159 0.000 0.807 19 G N 2.265 111.115 108.800 0.084 0.000 2.166 19 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 19 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 19 G C 0.108 175.038 174.900 0.050 0.000 0.986 19 G CA -0.327 44.811 45.100 0.063 0.000 0.683 19 G HN 0.554 nan 8.290 nan 0.000 0.527 20 F N 2.291 122.192 119.950 -0.081 0.000 2.563 20 F HA 0.461 4.989 4.527 0.001 0.000 0.363 20 F C -0.106 175.626 175.800 -0.112 0.000 1.123 20 F CA -1.060 56.865 58.000 -0.126 0.000 1.307 20 F CB 0.805 39.663 39.000 -0.237 0.000 1.115 20 F HN -0.007 nan 8.300 nan 0.000 0.592 21 P HA 0.191 nan 4.420 nan 0.000 0.256 21 P C 0.254 177.246 177.300 -0.513 0.000 1.384 21 P CA 0.112 62.341 63.100 -1.452 0.000 0.879 21 P CB -0.133 30.696 31.700 -1.453 0.000 1.403 22 G N 0.324 108.965 108.800 -0.266 0.000 2.535 22 G HA2 0.105 4.066 3.960 0.001 0.000 0.282 22 G HA3 0.105 4.066 3.960 0.001 0.000 0.282 22 G C -0.665 174.209 174.900 -0.043 0.000 1.350 22 G CA -0.494 44.528 45.100 -0.129 0.000 1.039 22 G HN 0.167 nan 8.290 nan 0.000 0.509 23 E N -0.420 119.745 120.200 -0.059 0.000 2.344 23 E HA 0.195 4.545 4.350 0.001 0.000 0.270 23 E C -0.706 175.885 176.600 -0.016 0.000 1.021 23 E CA -0.448 55.892 56.400 -0.101 0.000 0.887 23 E CB 0.325 29.927 29.700 -0.164 0.000 0.997 23 E HN 0.385 nan 8.360 nan 0.000 0.429 24 Y N 2.560 122.936 120.300 0.126 0.000 2.335 24 Y HA 0.491 5.041 4.550 0.001 0.000 0.331 24 Y C 0.249 176.237 175.900 0.147 0.000 1.094 24 Y CA -1.141 57.057 58.100 0.164 0.000 1.253 24 Y CB 0.287 38.917 38.460 0.284 0.000 1.203 24 Y HN 0.464 nan 8.280 nan 0.000 0.508 25 A N 3.835 126.823 122.820 0.281 0.000 2.521 25 A HA 0.072 4.393 4.320 0.001 0.000 0.237 25 A C -0.054 177.659 177.584 0.214 0.000 1.087 25 A CA -0.061 52.076 52.037 0.168 0.000 0.777 25 A CB -0.344 18.732 19.000 0.127 0.000 1.035 25 A HN 0.963 nan 8.150 nan 0.000 0.510 26 N N 0.547 119.299 118.700 0.087 0.000 2.458 26 N HA 0.369 5.110 4.740 0.001 0.000 0.271 26 N C -0.263 175.277 175.510 0.050 0.000 1.210 26 N CA 0.354 53.438 53.050 0.057 0.000 0.978 26 N CB 0.389 38.833 38.487 -0.073 0.000 1.206 26 N HN 0.784 nan 8.380 nan 0.000 0.536 27 D N -1.046 119.375 120.400 0.035 0.000 2.692 27 D HA -0.258 4.383 4.640 0.001 0.000 0.233 27 D C -1.037 175.259 176.300 -0.006 0.000 1.172 27 D CA 0.664 54.676 54.000 0.022 0.000 0.636 27 D CB -0.879 39.956 40.800 0.058 0.000 1.028 27 D HN 0.346 nan 8.370 nan 0.000 0.419 28 Q N 0.533 120.310 119.800 -0.038 0.000 2.312 28 Q HA 0.515 4.855 4.340 0.001 0.000 0.263 28 Q C -0.316 175.587 176.000 -0.162 0.000 0.995 28 Q CA -0.377 55.403 55.803 -0.038 0.000 0.853 28 Q CB 2.167 30.954 28.738 0.082 0.000 1.300 28 Q HN 0.543 nan 8.270 nan 0.000 0.448 29 E N 2.483 122.614 120.200 -0.115 0.000 2.283 29 E HA 0.390 4.740 4.350 0.001 0.000 0.258 29 E C -1.168 175.363 176.600 -0.115 0.000 0.893 29 E CA -0.294 56.012 56.400 -0.156 0.000 0.798 29 E CB 1.039 30.664 29.700 -0.124 0.000 1.242 29 E HN 0.382 nan 8.360 nan 0.000 0.414 30 R N 3.281 123.711 120.500 -0.118 0.000 2.621 30 R HA 0.581 4.922 4.340 0.001 0.000 0.292 30 R C -0.621 175.469 176.300 -0.351 0.000 0.969 30 R CA -0.886 55.044 56.100 -0.284 0.000 0.887 30 R CB 2.239 32.290 30.300 -0.416 0.000 1.180 30 R HN 0.391 nan 8.270 nan 0.000 0.450 31 R N 1.571 121.834 120.500 -0.394 0.000 2.686 31 R HA 0.450 4.791 4.340 0.001 0.000 0.286 31 R C -0.922 175.225 176.300 -0.254 0.000 0.969 31 R CA -0.750 55.240 56.100 -0.182 0.000 0.898 31 R CB 2.176 32.451 30.300 -0.042 0.000 1.183 31 R HN 0.429 nan 8.270 nan 0.000 0.456 32 W N 1.028 122.345 121.300 0.030 0.000 2.666 32 W HA 0.344 5.004 4.660 0.001 0.000 0.334 32 W C -0.591 175.910 176.519 -0.031 0.000 1.051 32 W CA -0.688 56.654 57.345 -0.004 0.000 1.224 32 W CB 2.670 32.122 29.460 -0.014 0.000 1.405 32 W HN 0.365 nan 8.180 nan 0.000 0.513 33 T N 4.121 118.781 114.554 0.178 0.000 2.809 33 T HA 0.501 4.851 4.350 0.001 0.000 0.296 33 T C -0.311 174.407 174.700 0.030 0.000 1.015 33 T CA -0.486 61.663 62.100 0.081 0.000 0.954 33 T CB 0.646 69.544 68.868 0.051 0.000 0.950 33 T HN 0.067 nan 8.240 nan 0.000 0.450 34 L N 3.438 124.643 121.223 -0.031 0.000 2.305 34 L HA 0.664 5.005 4.340 0.001 0.000 0.284 34 L C 0.042 176.920 176.870 0.013 0.000 1.013 34 L CA -0.577 54.193 54.840 -0.117 0.000 0.819 34 L CB 1.591 43.416 42.059 -0.389 0.000 1.227 34 L HN 0.573 nan 8.230 nan 0.000 0.417 35 T N 1.911 116.546 114.554 0.134 0.000 3.032 35 T HA 0.698 5.049 4.350 0.001 0.000 0.312 35 T C -0.544 174.436 174.700 0.466 0.000 1.078 35 T CA -0.465 61.801 62.100 0.277 0.000 1.028 35 T CB 2.176 71.261 68.868 0.361 0.000 1.091 35 T HN 0.652 nan 8.240 nan 0.000 0.457 36 A N 3.815 126.710 122.820 0.125 0.000 2.344 36 A HA 1.008 5.328 4.320 0.001 0.000 0.307 36 A C -2.826 174.068 177.584 -1.149 0.000 1.151 36 A CA -2.191 49.614 52.037 -0.386 0.000 0.842 36 A CB 0.552 19.436 19.000 -0.194 0.000 1.350 36 A HN 0.534 nan 8.150 nan 0.000 0.459 37 P HA 0.236 nan 4.420 nan 0.000 0.271 37 P C -2.483 174.589 177.300 -0.381 0.000 1.233 37 P CA -0.668 61.726 63.100 -1.176 0.000 0.789 37 P CB -0.381 30.957 31.700 -0.604 0.000 0.951 38 P HA 0.039 nan 4.420 nan 0.000 0.266 38 P C 0.982 178.270 177.300 -0.020 0.000 1.195 38 P CA 1.520 64.592 63.100 -0.048 0.000 0.768 38 P CB 0.041 31.746 31.700 0.008 0.000 0.838 39 G N 1.586 110.355 108.800 -0.052 0.000 4.165 39 G HA2 -0.267 3.694 3.960 0.001 0.000 0.211 39 G HA3 -0.267 3.694 3.960 0.001 0.000 0.211 39 G C -0.102 174.691 174.900 -0.179 0.000 1.469 39 G CA -0.396 44.612 45.100 -0.153 0.000 0.964 39 G HN 0.455 nan 8.290 nan 0.000 0.613 40 Y N 3.019 123.273 120.300 -0.076 0.000 2.641 40 Y HA 0.414 4.965 4.550 0.001 0.000 0.351 40 Y C 1.558 177.436 175.900 -0.037 0.000 1.269 40 Y CA 1.186 59.253 58.100 -0.056 0.000 1.485 40 Y CB 0.274 38.684 38.460 -0.082 0.000 1.364 40 Y HN 0.872 nan 8.280 nan 0.000 0.651 41 R N 0.149 120.759 120.500 0.183 0.000 2.817 41 R HA 0.808 5.149 4.340 0.001 0.000 0.268 41 R C -2.208 174.207 176.300 0.192 0.000 1.027 41 R CA -1.050 55.137 56.100 0.145 0.000 0.928 41 R CB 1.159 31.527 30.300 0.114 0.000 1.228 41 R HN 0.584 nan 8.270 nan 0.000 0.469 42 L N 1.150 122.486 121.223 0.189 0.000 2.329 42 L HA 0.600 4.940 4.340 0.001 0.000 0.279 42 L C -0.176 176.828 176.870 0.224 0.000 1.014 42 L CA -0.976 53.981 54.840 0.196 0.000 0.814 42 L CB 1.897 44.027 42.059 0.118 0.000 1.257 42 L HN 0.636 nan 8.230 nan 0.000 0.424 43 R N 3.979 124.600 120.500 0.202 0.000 2.445 43 R HA 0.773 5.114 4.340 0.001 0.000 0.308 43 R C -1.757 174.591 176.300 0.079 0.000 0.961 43 R CA -0.530 55.595 56.100 0.042 0.000 0.862 43 R CB 1.652 32.013 30.300 0.101 0.000 1.144 43 R HN 0.674 nan 8.270 nan 0.000 0.447 44 L N 5.038 126.269 121.223 0.013 0.000 2.409 44 L HA 0.651 4.992 4.340 0.001 0.000 0.262 44 L C -1.900 175.003 176.870 0.055 0.000 0.992 44 L CA -0.821 53.989 54.840 -0.050 0.000 0.817 44 L CB 1.957 43.952 42.059 -0.107 0.000 1.350 44 L HN 0.856 nan 8.230 nan 0.000 0.411 45 Y N 0.925 121.194 120.300 -0.052 0.000 2.609 45 Y HA 0.675 5.226 4.550 0.001 0.000 0.336 45 Y C -1.842 174.025 175.900 -0.055 0.000 1.129 45 Y CA -1.552 56.579 58.100 0.052 0.000 1.040 45 Y CB 0.844 39.359 38.460 0.091 0.000 1.310 45 Y HN 0.327 nan 8.280 nan 0.000 0.460 46 F N 0.681 120.844 119.950 0.355 0.000 2.421 46 F HA 0.501 5.029 4.527 0.002 0.000 0.337 46 F C 1.147 177.170 175.800 0.372 0.000 1.105 46 F CA -0.418 57.775 58.000 0.322 0.000 1.049 46 F CB 2.327 41.520 39.000 0.321 0.000 1.139 46 F HN 0.743 nan 8.300 nan 0.000 0.479 47 T N -2.450 112.426 114.554 0.538 0.000 3.037 47 T HA 0.123 4.474 4.350 0.001 0.000 0.251 47 T C -0.025 174.951 174.700 0.462 0.000 1.079 47 T CA 0.471 62.840 62.100 0.449 0.000 1.067 47 T CB -0.359 68.768 68.868 0.432 0.000 0.948 47 T HN 0.612 nan 8.240 nan 0.000 0.496 48 H N -0.630 118.670 119.070 0.384 0.000 2.966 48 H HA 0.546 5.103 4.556 0.001 0.000 0.347 48 H C -2.320 173.269 175.328 0.436 0.000 1.048 48 H CA -1.157 55.109 56.048 0.364 0.000 1.295 48 H CB 1.472 31.448 29.762 0.357 0.000 1.744 48 H HN 0.168 nan 8.280 nan 0.000 0.513 49 F N 4.258 124.189 119.950 -0.033 0.000 2.831 49 F HA 0.261 4.789 4.527 0.001 0.000 0.346 49 F C -1.535 174.256 175.800 -0.015 0.000 1.224 49 F CA -0.546 57.476 58.000 0.037 0.000 1.048 49 F CB 1.390 40.332 39.000 -0.097 0.000 1.339 49 F HN 0.604 nan 8.300 nan 0.000 0.514 50 D N 6.776 127.082 120.400 -0.157 0.000 2.364 50 D HA 0.417 5.057 4.640 0.001 0.000 0.251 50 D C -1.621 174.720 176.300 0.068 0.000 1.282 50 D CA 0.038 54.071 54.000 0.055 0.000 0.927 50 D CB 0.618 41.545 40.800 0.211 0.000 1.267 50 D HN 0.402 nan 8.370 nan 0.000 0.531 51 L N 0.914 122.052 121.223 -0.141 0.000 2.301 51 L HA 0.530 4.870 4.340 0.001 0.000 0.264 51 L C 0.507 176.976 176.870 -0.668 0.000 1.016 51 L CA -1.309 53.410 54.840 -0.202 0.000 0.821 51 L CB 1.886 43.829 42.059 -0.192 0.000 1.346 51 L HN 0.291 nan 8.230 nan 0.000 0.429 52 E N 1.323 121.012 120.200 -0.851 0.000 2.452 52 E HA 0.077 4.428 4.350 0.001 0.000 0.261 52 E C -0.997 175.437 176.600 -0.276 0.000 0.987 52 E CA -0.482 55.371 56.400 -0.912 0.000 0.926 52 E CB 1.018 30.607 29.700 -0.184 0.000 0.934 52 E HN 0.306 nan 8.360 nan 0.000 0.452 53 L N 4.064 125.196 121.223 -0.151 0.000 2.399 53 L HA 0.409 4.750 4.340 0.001 0.000 0.266 53 L C -0.780 176.131 176.870 0.067 0.000 1.114 53 L CA 0.407 55.245 54.840 -0.004 0.000 0.804 53 L CB 1.312 43.393 42.059 0.036 0.000 1.146 53 L HN 0.671 nan 8.230 nan 0.000 0.451 54 S N 2.082 117.787 115.700 0.009 0.000 2.586 54 S HA 0.234 4.705 4.470 0.001 0.000 0.277 54 S C -1.031 173.521 174.600 -0.080 0.000 1.131 54 S CA -0.923 57.230 58.200 -0.077 0.000 0.848 54 S CB 0.293 63.287 63.200 -0.343 0.000 1.091 54 S HN 0.949 nan 8.310 nan 0.000 0.453 55 H N 3.370 122.343 119.070 -0.161 0.000 3.091 55 H HA 0.212 4.769 4.556 0.001 0.000 0.289 55 H C 0.842 176.090 175.328 -0.133 0.000 0.995 55 H CA 1.595 57.575 56.048 -0.114 0.000 1.461 55 H CB -0.232 29.476 29.762 -0.091 0.000 1.510 55 H HN 0.843 nan 8.280 nan 0.000 0.546 56 L N 4.515 125.459 121.223 -0.465 0.000 4.291 56 L HA -0.310 4.031 4.340 0.001 0.000 0.413 56 L C 0.590 177.351 176.870 -0.182 0.000 1.162 56 L CA 0.434 55.076 54.840 -0.330 0.000 0.961 56 L CB -2.246 39.648 42.059 -0.276 0.000 2.095 56 L HN 0.835 nan 8.230 nan 0.000 0.838 57 c N -0.038 118.479 118.600 -0.138 0.000 3.514 57 c HA -0.173 4.398 4.570 0.001 0.000 0.286 57 c C 1.985 176.056 174.090 -0.032 0.000 1.302 57 c CA 1.279 57.576 56.329 -0.052 0.000 2.239 57 c CB -1.767 40.738 42.510 -0.009 0.000 1.429 57 c HN 0.801 nan 8.230 nan 0.000 0.565 58 E N -0.782 119.340 120.200 -0.131 0.000 2.086 58 E HA -0.088 4.263 4.350 0.001 0.000 0.190 58 E C 1.525 178.170 176.600 0.075 0.000 0.975 58 E CA 0.995 57.333 56.400 -0.103 0.000 0.813 58 E CB 0.057 29.609 29.700 -0.246 0.000 0.768 58 E HN 0.764 nan 8.360 nan 0.000 0.457 59 Y N 1.357 121.741 120.300 0.140 0.000 2.144 59 Y HA 0.036 4.587 4.550 0.001 0.000 0.279 59 Y C 0.895 176.839 175.900 0.074 0.000 1.099 59 Y CA 0.483 58.650 58.100 0.112 0.000 1.087 59 Y CB -0.500 38.017 38.460 0.095 0.000 1.007 59 Y HN -0.080 nan 8.280 nan 0.000 0.482 60 D N -0.274 120.252 120.400 0.211 0.000 2.228 60 D HA 0.455 5.096 4.640 0.001 0.000 0.247 60 D C -0.801 175.520 176.300 0.036 0.000 0.995 60 D CA -0.145 53.826 54.000 -0.049 0.000 0.903 60 D CB 2.134 42.917 40.800 -0.028 0.000 1.205 60 D HN 0.089 nan 8.370 nan 0.000 0.459 61 F N -2.055 117.815 119.950 -0.133 0.000 2.807 61 F HA 0.588 5.116 4.527 0.001 0.000 0.316 61 F C -1.992 173.803 175.800 -0.009 0.000 1.162 61 F CA -1.129 56.841 58.000 -0.050 0.000 0.910 61 F CB 0.901 39.870 39.000 -0.051 0.000 1.314 61 F HN 0.034 nan 8.300 nan 0.000 0.454 62 V N 2.062 122.218 119.914 0.403 0.000 2.419 62 V HA 0.428 4.548 4.120 0.001 0.000 0.287 62 V C -0.733 175.499 176.094 0.230 0.000 1.017 62 V CA -0.771 61.684 62.300 0.259 0.000 0.844 62 V CB 1.433 33.293 31.823 0.061 0.000 1.011 62 V HN 0.840 nan 8.190 nan 0.000 0.429 63 K N 5.342 125.915 120.400 0.288 0.000 2.206 63 K HA 0.718 5.039 4.320 0.001 0.000 0.264 63 K C -1.344 175.292 176.600 0.059 0.000 0.967 63 K CA -0.651 55.695 56.287 0.097 0.000 0.844 63 K CB 1.326 33.850 32.500 0.040 0.000 1.099 63 K HN 0.607 nan 8.250 nan 0.000 0.441 64 L N 4.149 125.359 121.223 -0.021 0.000 2.316 64 L HA 0.325 4.665 4.340 0.001 0.000 0.280 64 L C -0.524 176.343 176.870 -0.006 0.000 1.006 64 L CA -0.628 54.192 54.840 -0.034 0.000 0.836 64 L CB 1.664 43.634 42.059 -0.147 0.000 1.221 64 L HN 0.730 nan 8.230 nan 0.000 0.418 65 S N 0.985 116.697 115.700 0.020 0.000 2.566 65 S HA 0.657 5.128 4.470 0.001 0.000 0.298 65 S C -0.496 174.127 174.600 0.038 0.000 1.083 65 S CA -0.784 57.432 58.200 0.027 0.000 0.978 65 S CB 2.226 65.440 63.200 0.023 0.000 1.073 65 S HN 0.380 nan 8.310 nan 0.000 0.491 66 S N 1.164 116.890 115.700 0.043 0.000 2.745 66 S HA 0.637 5.108 4.470 0.001 0.000 0.283 66 S C 0.778 175.404 174.600 0.043 0.000 1.170 66 S CA 0.365 58.596 58.200 0.050 0.000 1.119 66 S CB -0.269 62.971 63.200 0.066 0.000 1.035 66 S HN 2.075 nan 8.310 nan 0.000 0.483 67 G N 4.456 113.281 108.800 0.041 0.000 2.595 67 G HA2 -0.300 3.661 3.960 0.001 0.000 0.297 67 G HA3 -0.300 3.661 3.960 0.001 0.000 0.297 67 G C 1.023 175.940 174.900 0.028 0.000 1.181 67 G CA 0.450 45.572 45.100 0.036 0.000 0.963 67 G HN 1.528 nan 8.290 nan 0.000 0.541 68 A N 0.094 122.928 122.820 0.024 0.000 1.944 68 A HA 0.592 4.913 4.320 0.001 0.000 0.207 68 A C 1.331 178.922 177.584 0.013 0.000 1.265 68 A CA 1.842 53.889 52.037 0.016 0.000 0.712 68 A CB -0.118 18.890 19.000 0.013 0.000 0.915 68 A HN 1.072 nan 8.150 nan 0.000 0.470 69 K N 1.080 121.490 120.400 0.017 0.000 2.447 69 K HA 0.264 4.585 4.320 0.001 0.000 0.281 69 K C -0.854 175.757 176.600 0.019 0.000 1.031 69 K CA 0.102 56.399 56.287 0.017 0.000 1.019 69 K CB 0.367 32.881 32.500 0.023 0.000 0.918 69 K HN 0.057 nan 8.250 nan 0.000 0.476 70 V N 8.245 128.164 119.914 0.007 0.000 2.405 70 V HA 0.007 4.128 4.120 0.001 0.000 0.264 70 V C 1.434 177.539 176.094 0.018 0.000 1.048 70 V CA -0.139 62.162 62.300 0.002 0.000 0.966 70 V CB 0.431 32.237 31.823 -0.027 0.000 1.015 70 V HN 0.810 nan 8.190 nan 0.000 0.477 71 L N 4.075 125.322 121.223 0.041 0.000 2.017 71 L HA 0.124 4.465 4.340 0.001 0.000 0.208 71 L C 1.017 177.941 176.870 0.090 0.000 1.073 71 L CA 1.668 56.562 54.840 0.089 0.000 0.745 71 L CB -0.294 41.848 42.059 0.138 0.000 0.894 71 L HN 0.793 nan 8.230 nan 0.000 0.432 72 A N -1.577 121.257 122.820 0.024 0.000 2.569 72 A HA 0.570 4.890 4.320 0.001 0.000 0.292 72 A C -0.839 176.698 177.584 -0.079 0.000 1.032 72 A CA -0.577 51.458 52.037 -0.003 0.000 0.669 72 A CB 0.818 19.870 19.000 0.088 0.000 1.290 72 A HN -0.085 nan 8.150 nan 0.000 0.422 73 T N 1.409 115.908 114.554 -0.092 0.000 2.829 73 T HA 0.714 5.065 4.350 0.001 0.000 0.280 73 T C -0.633 173.999 174.700 -0.114 0.000 0.999 73 T CA -0.238 61.795 62.100 -0.110 0.000 0.983 73 T CB 0.755 69.532 68.868 -0.152 0.000 0.968 73 T HN 0.555 nan 8.240 nan 0.000 0.446 74 L N 2.627 123.802 121.223 -0.080 0.000 2.388 74 L HA 0.910 5.251 4.340 0.001 0.000 0.264 74 L C -0.328 176.627 176.870 0.141 0.000 0.998 74 L CA -0.913 53.846 54.840 -0.135 0.000 0.817 74 L CB 2.104 43.839 42.059 -0.541 0.000 1.338 74 L HN 0.988 nan 8.230 nan 0.000 0.414 75 c N -0.215 118.476 118.600 0.152 0.000 3.216 75 c HA 0.932 5.503 4.570 0.001 0.000 0.346 75 c C 0.279 174.503 174.090 0.224 0.000 1.384 75 c CA -0.141 56.358 56.329 0.284 0.000 1.208 75 c CB 0.825 43.410 42.510 0.125 0.000 1.483 75 c HN 1.541 nan 8.230 nan 0.000 0.453 76 G N 1.119 109.996 108.800 0.129 0.000 2.632 76 G HA2 0.066 4.027 3.960 0.001 0.000 0.224 76 G HA3 0.066 4.027 3.960 0.001 0.000 0.224 76 G C -0.308 174.689 174.900 0.162 0.000 1.341 76 G CA 0.973 46.112 45.100 0.065 0.000 0.880 76 G HN 1.256 nan 8.290 nan 0.000 0.566 77 Q N -0.447 119.431 119.800 0.129 0.000 2.422 77 Q HA 0.330 4.671 4.340 0.001 0.000 0.255 77 Q C 0.847 176.910 176.000 0.105 0.000 0.864 77 Q CA 0.898 56.794 55.803 0.154 0.000 0.968 77 Q CB 0.694 29.514 28.738 0.136 0.000 1.130 77 Q HN 0.554 nan 8.270 nan 0.000 0.556 78 E N -0.590 119.651 120.200 0.069 0.000 2.393 78 E HA 0.523 4.874 4.350 0.001 0.000 0.265 78 E C -0.880 175.725 176.600 0.008 0.000 0.941 78 E CA -0.589 55.832 56.400 0.034 0.000 0.801 78 E CB 1.998 31.721 29.700 0.038 0.000 1.313 78 E HN -0.155 nan 8.360 nan 0.000 0.435 79 S N 0.176 115.871 115.700 -0.008 0.000 2.525 79 S HA 0.605 5.076 4.470 0.001 0.000 0.290 79 S C 0.301 174.894 174.600 -0.011 0.000 1.152 79 S CA -0.526 57.660 58.200 -0.023 0.000 1.072 79 S CB 1.296 64.475 63.200 -0.034 0.000 1.027 79 S HN 0.630 nan 8.310 nan 0.000 0.500 80 T N -0.871 113.672 114.554 -0.017 0.000 2.598 80 T HA 0.477 4.828 4.350 0.001 0.000 0.254 80 T C -1.280 173.407 174.700 -0.022 0.000 0.889 80 T CA -0.874 61.220 62.100 -0.011 0.000 1.091 80 T CB 0.366 69.232 68.868 -0.004 0.000 1.437 80 T HN 0.357 nan 8.240 nan 0.000 0.542 81 D N 1.891 122.280 120.400 -0.019 0.000 2.210 81 D HA 0.352 4.993 4.640 0.001 0.000 0.249 81 D C 0.798 177.065 176.300 -0.055 0.000 1.078 81 D CA 1.208 55.192 54.000 -0.027 0.000 0.875 81 D CB 1.309 42.102 40.800 -0.011 0.000 1.175 81 D HN 1.079 nan 8.370 nan 0.000 0.440 82 T N -0.256 114.254 114.554 -0.073 0.000 5.060 82 T HA -0.315 4.035 4.350 0.001 0.000 0.309 82 T C -0.101 174.509 174.700 -0.149 0.000 1.248 82 T CA 1.313 63.339 62.100 -0.124 0.000 2.322 82 T CB -1.772 66.986 68.868 -0.182 0.000 1.982 82 T HN 0.530 nan 8.240 nan 0.000 0.955 83 E N 0.387 120.526 120.200 -0.102 0.000 2.502 83 E HA 0.497 4.848 4.350 0.001 0.000 0.261 83 E C -0.296 176.261 176.600 -0.072 0.000 0.974 83 E CA -0.538 55.807 56.400 -0.091 0.000 0.795 83 E CB 1.278 30.936 29.700 -0.070 0.000 1.385 83 E HN 0.495 nan 8.360 nan 0.000 0.400 84 R N 1.907 122.356 120.500 -0.084 0.000 2.357 84 R HA 0.747 5.088 4.340 0.001 0.000 0.296 84 R C -0.908 175.299 176.300 -0.155 0.000 1.052 84 R CA -0.358 55.688 56.100 -0.091 0.000 0.988 84 R CB 0.840 31.099 30.300 -0.069 0.000 1.025 84 R HN 0.476 nan 8.270 nan 0.000 0.469 85 A N 5.807 128.529 122.820 -0.164 0.000 2.331 85 A HA 0.449 4.770 4.320 0.001 0.000 0.320 85 A C -2.063 175.347 177.584 -0.289 0.000 1.138 85 A CA -1.852 50.012 52.037 -0.289 0.000 0.790 85 A CB 1.461 20.377 19.000 -0.140 0.000 1.206 85 A HN 0.671 nan 8.150 nan 0.000 0.470 86 P HA -0.096 nan 4.420 nan 0.000 0.214 86 P C 1.239 178.532 177.300 -0.012 0.000 1.169 86 P CA 2.479 65.437 63.100 -0.237 0.000 0.908 86 P CB 0.051 31.375 31.700 -0.627 0.000 0.791 87 G N -0.957 107.823 108.800 -0.034 0.000 2.528 87 G HA2 -0.328 3.632 3.960 0.001 0.000 0.262 87 G HA3 -0.328 3.632 3.960 0.001 0.000 0.262 87 G C 0.473 175.439 174.900 0.110 0.000 1.200 87 G CA 0.536 45.658 45.100 0.036 0.000 0.951 87 G HN 0.308 nan 8.290 nan 0.000 0.566 88 K N 1.089 121.538 120.400 0.081 0.000 2.358 88 K HA 0.200 4.521 4.320 0.001 0.000 0.197 88 K C -0.044 176.590 176.600 0.055 0.000 1.025 88 K CA 0.127 56.470 56.287 0.093 0.000 1.104 88 K CB 0.205 32.728 32.500 0.038 0.000 0.855 88 K HN 0.493 nan 8.250 nan 0.000 0.531 89 D N 1.729 122.137 120.400 0.013 0.000 2.406 89 D HA -0.036 4.605 4.640 0.001 0.000 0.234 89 D C 0.090 176.278 176.300 -0.186 0.000 1.196 89 D CA 0.829 54.748 54.000 -0.134 0.000 0.881 89 D CB 0.547 41.198 40.800 -0.249 0.000 1.205 89 D HN -0.112 nan 8.370 nan 0.000 0.453 90 T N 0.789 115.138 114.554 -0.341 0.000 2.888 90 T HA 0.575 4.926 4.350 0.001 0.000 0.284 90 T C -0.383 173.924 174.700 -0.655 0.000 1.017 90 T CA -0.505 61.401 62.100 -0.323 0.000 1.022 90 T CB 0.458 69.166 68.868 -0.267 0.000 1.013 90 T HN 0.096 nan 8.240 nan 0.000 0.465 91 F N 1.417 121.235 119.950 -0.219 0.000 2.532 91 F HA 0.626 5.154 4.527 0.001 0.000 0.321 91 F C -0.635 174.962 175.800 -0.338 0.000 1.089 91 F CA -1.013 56.893 58.000 -0.156 0.000 0.926 91 F CB 1.442 40.430 39.000 -0.020 0.000 1.168 91 F HN 0.486 nan 8.300 nan 0.000 0.459 92 Y N -0.177 120.247 120.300 0.207 0.000 2.499 92 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 92 Y C -0.043 175.926 175.900 0.114 0.000 0.987 92 Y CA -1.391 56.790 58.100 0.135 0.000 1.044 92 Y CB 2.144 40.650 38.460 0.078 0.000 1.245 92 Y HN 0.538 nan 8.280 nan 0.000 0.461 93 S N 2.286 118.138 115.700 0.254 0.000 2.499 93 S HA 0.423 4.894 4.470 0.001 0.000 0.275 93 S C -0.573 174.107 174.600 0.133 0.000 1.257 93 S CA -0.815 57.479 58.200 0.157 0.000 1.050 93 S CB 0.178 63.447 63.200 0.114 0.000 0.937 93 S HN 0.612 nan 8.310 nan 0.000 0.490 94 L N 4.493 125.776 121.223 0.100 0.000 2.515 94 L HA 0.474 4.814 4.340 0.001 0.000 0.281 94 L C 1.328 178.230 176.870 0.052 0.000 1.131 94 L CA 0.773 55.651 54.840 0.064 0.000 0.905 94 L CB -1.121 40.970 42.059 0.052 0.000 1.246 94 L HN 1.257 nan 8.230 nan 0.000 0.463 95 G N 2.430 111.254 108.800 0.041 0.000 2.508 95 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 95 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 95 G C 0.256 175.187 174.900 0.051 0.000 1.287 95 G CA -0.039 45.082 45.100 0.035 0.000 0.916 95 G HN 0.474 nan 8.290 nan 0.000 0.574 96 S N -0.498 115.231 115.700 0.049 0.000 2.597 96 S HA 0.544 5.015 4.470 0.001 0.000 0.224 96 S C 0.667 175.313 174.600 0.076 0.000 0.955 96 S CA 1.248 59.479 58.200 0.052 0.000 0.933 96 S CB -0.507 62.703 63.200 0.017 0.000 0.788 96 S HN 1.554 nan 8.310 nan 0.000 0.488 97 S N 0.901 116.646 115.700 0.076 0.000 2.513 97 S HA 0.803 5.274 4.470 0.001 0.000 0.299 97 S C -1.369 173.265 174.600 0.058 0.000 1.087 97 S CA -0.624 57.623 58.200 0.078 0.000 1.012 97 S CB 1.397 64.646 63.200 0.081 0.000 1.044 97 S HN 0.353 nan 8.310 nan 0.000 0.485 98 L N 4.769 126.014 121.223 0.037 0.000 2.614 98 L HA 0.550 4.891 4.340 0.001 0.000 0.264 98 L C -1.963 174.907 176.870 -0.000 0.000 0.940 98 L CA -0.190 54.658 54.840 0.014 0.000 0.903 98 L CB 2.022 44.074 42.059 -0.012 0.000 1.306 98 L HN 0.819 nan 8.230 nan 0.000 0.410 99 D N 4.489 124.907 120.400 0.030 0.000 2.575 99 D HA 0.608 5.248 4.640 0.001 0.000 0.236 99 D C -0.745 175.613 176.300 0.096 0.000 1.075 99 D CA -0.358 53.682 54.000 0.067 0.000 0.860 99 D CB 2.696 43.542 40.800 0.077 0.000 1.475 99 D HN 0.249 nan 8.370 nan 0.000 0.474 100 I N 0.229 120.914 120.570 0.192 0.000 2.693 100 I HA 0.399 4.569 4.170 0.001 0.000 0.303 100 I C -0.038 176.321 176.117 0.403 0.000 1.025 100 I CA -0.247 61.209 61.300 0.260 0.000 1.086 100 I CB 2.329 40.456 38.000 0.212 0.000 1.268 100 I HN 0.325 nan 8.210 nan 0.000 0.440 101 T N 4.589 119.357 114.554 0.357 0.000 2.928 101 T HA 0.453 4.803 4.350 0.001 0.000 0.296 101 T C -1.314 173.597 174.700 0.351 0.000 1.000 101 T CA -0.330 61.964 62.100 0.322 0.000 0.989 101 T CB 0.954 69.983 68.868 0.268 0.000 1.005 101 T HN 0.288 nan 8.240 nan 0.000 0.442 102 F N 4.217 124.237 119.950 0.117 0.000 2.403 102 F HA 0.716 5.243 4.527 0.001 0.000 0.355 102 F C -0.337 175.298 175.800 -0.275 0.000 1.119 102 F CA -1.020 56.959 58.000 -0.035 0.000 1.007 102 F CB 0.740 39.889 39.000 0.248 0.000 1.194 102 F HN 0.279 nan 8.300 nan 0.000 0.443 103 R N 4.334 124.050 120.500 -1.307 0.000 2.480 103 R HA 0.508 4.849 4.340 0.001 0.000 0.306 103 R C -1.499 174.086 176.300 -1.191 0.000 0.958 103 R CA -0.303 55.077 56.100 -1.200 0.000 0.861 103 R CB 1.631 31.223 30.300 -1.180 0.000 1.171 103 R HN 0.786 nan 8.270 nan 0.000 0.445 104 S N 2.618 117.844 115.700 -0.790 0.000 2.482 104 S HA 0.411 4.882 4.470 0.001 0.000 0.303 104 S C -0.128 174.385 174.600 -0.145 0.000 1.091 104 S CA -0.922 57.029 58.200 -0.414 0.000 1.057 104 S CB 1.870 64.949 63.200 -0.203 0.000 1.031 104 S HN 0.622 nan 8.310 nan 0.000 0.485 105 D N 1.617 122.006 120.400 -0.018 0.000 2.478 105 D HA 0.060 4.700 4.640 0.001 0.000 0.274 105 D C 1.223 177.573 176.300 0.083 0.000 1.234 105 D CA -0.756 53.277 54.000 0.054 0.000 1.069 105 D CB -0.235 40.627 40.800 0.104 0.000 1.113 105 D HN 0.491 nan 8.370 nan 0.000 0.571 106 Y N 0.602 120.893 120.300 -0.014 0.000 2.096 106 Y HA -0.239 4.311 4.550 0.001 0.000 0.278 106 Y C 0.796 176.693 175.900 -0.006 0.000 1.192 106 Y CA 2.196 60.287 58.100 -0.015 0.000 1.143 106 Y CB -0.267 38.173 38.460 -0.033 0.000 0.963 106 Y HN 0.562 nan 8.280 nan 0.000 0.505 107 S N -1.247 114.327 115.700 -0.209 0.000 2.688 107 S HA 0.623 5.093 4.470 0.001 0.000 0.275 107 S C -1.530 173.029 174.600 -0.069 0.000 1.175 107 S CA -0.977 57.043 58.200 -0.301 0.000 0.818 107 S CB 2.234 65.152 63.200 -0.470 0.000 1.157 107 S HN 0.297 nan 8.310 nan 0.000 0.482 108 N N 0.273 118.939 118.700 -0.057 0.000 2.260 108 N HA 0.401 5.142 4.740 0.001 0.000 0.293 108 N C 0.193 175.699 175.510 -0.007 0.000 1.058 108 N CA -0.796 52.295 53.050 0.069 0.000 0.824 108 N CB 1.774 40.312 38.487 0.086 0.000 1.551 108 N HN 0.616 nan 8.380 nan 0.000 0.475 109 E N 1.141 121.379 120.200 0.064 0.000 2.001 109 E HA -0.106 4.245 4.350 0.001 0.000 0.193 109 E C 0.208 176.709 176.600 -0.165 0.000 0.994 109 E CA 1.199 57.591 56.400 -0.014 0.000 0.815 109 E CB 0.103 29.841 29.700 0.064 0.000 0.770 109 E HN 0.450 nan 8.360 nan 0.000 0.453 110 K N 1.367 121.548 120.400 -0.365 0.000 2.098 110 K HA 0.172 4.492 4.320 0.001 0.000 0.257 110 K C -2.543 173.514 176.600 -0.906 0.000 0.999 110 K CA -1.898 54.008 56.287 -0.635 0.000 0.924 110 K CB 1.069 33.129 32.500 -0.733 0.000 1.028 110 K HN -0.246 nan 8.250 nan 0.000 0.466 111 P HA 0.117 nan 4.420 nan 0.000 0.260 111 P C -1.229 175.812 177.300 -0.433 0.000 1.651 111 P CA -0.135 62.698 63.100 -0.446 0.000 1.139 111 P CB -0.146 31.399 31.700 -0.257 0.000 1.756 112 F N 1.038 120.883 119.950 -0.175 0.000 2.456 112 F HA 0.098 4.625 4.527 0.001 0.000 0.358 112 F C 2.027 177.805 175.800 -0.037 0.000 1.095 112 F CA -0.060 57.904 58.000 -0.061 0.000 1.216 112 F CB 0.178 39.204 39.000 0.043 0.000 1.125 112 F HN 0.164 nan 8.300 nan 0.000 0.549 113 T N -0.165 114.589 114.554 0.334 0.000 3.148 113 T HA 0.418 4.769 4.350 0.001 0.000 0.253 113 T C 1.174 176.177 174.700 0.504 0.000 1.134 113 T CA 0.228 62.515 62.100 0.311 0.000 1.051 113 T CB -0.707 68.328 68.868 0.279 0.000 0.959 113 T HN 1.083 nan 8.240 nan 0.000 0.525 114 G N 1.959 111.151 108.800 0.653 0.000 2.498 114 G HA2 0.048 4.009 3.960 0.001 0.000 0.245 114 G HA3 0.048 4.009 3.960 0.001 0.000 0.245 114 G C -0.470 174.599 174.900 0.281 0.000 1.204 114 G CA -0.094 45.267 45.100 0.434 0.000 0.933 114 G HN 1.287 nan 8.290 nan 0.000 0.574 115 F N -0.449 119.456 119.950 -0.075 0.000 2.686 115 F HA 0.894 5.422 4.527 0.001 0.000 0.311 115 F C -0.941 174.592 175.800 -0.446 0.000 1.128 115 F CA -0.493 57.439 58.000 -0.114 0.000 0.946 115 F CB 1.936 40.809 39.000 -0.210 0.000 1.336 115 F HN 0.894 nan 8.300 nan 0.000 0.457 116 E N 1.743 121.677 120.200 -0.444 0.000 2.275 116 E HA 0.767 5.118 4.350 0.001 0.000 0.270 116 E C -1.920 174.613 176.600 -0.111 0.000 0.882 116 E CA -1.023 54.923 56.400 -0.757 0.000 0.758 116 E CB 2.141 31.308 29.700 -0.888 0.000 1.195 116 E HN 1.184 nan 8.360 nan 0.000 0.419 117 A N 3.400 125.983 122.820 -0.396 0.000 2.515 117 A HA 0.828 5.149 4.320 0.001 0.000 0.296 117 A C -1.757 175.404 177.584 -0.706 0.000 1.094 117 A CA -0.616 51.172 52.037 -0.415 0.000 0.718 117 A CB 0.934 19.581 19.000 -0.588 0.000 1.307 117 A HN 0.495 nan 8.150 nan 0.000 0.408 118 F N -0.007 119.586 119.950 -0.595 0.000 2.576 118 F HA 0.683 5.211 4.527 0.001 0.000 0.313 118 F C -0.442 174.975 175.800 -0.639 0.000 1.078 118 F CA -0.283 57.350 58.000 -0.612 0.000 0.921 118 F CB 2.229 40.850 39.000 -0.631 0.000 1.232 118 F HN 0.694 nan 8.300 nan 0.000 0.459 119 Y N 0.269 120.459 120.300 -0.183 0.000 2.588 119 Y HA 0.952 5.503 4.550 0.001 0.000 0.343 119 Y C -1.422 174.520 175.900 0.069 0.000 1.065 119 Y CA -1.986 56.041 58.100 -0.121 0.000 1.038 119 Y CB 1.478 39.860 38.460 -0.130 0.000 1.297 119 Y HN 0.824 nan 8.280 nan 0.000 0.467 120 A N 1.367 124.355 122.820 0.280 0.000 2.589 120 A HA 0.860 5.181 4.320 0.001 0.000 0.296 120 A C -1.301 176.450 177.584 0.278 0.000 1.062 120 A CA -0.507 51.691 52.037 0.267 0.000 0.686 120 A CB 0.902 20.017 19.000 0.191 0.000 1.282 120 A HN 1.662 nan 8.150 nan 0.000 0.404 121 A N 1.147 124.113 122.820 0.243 0.000 2.322 121 A HA 0.730 5.051 4.320 0.001 0.000 0.269 121 A C 0.021 177.732 177.584 0.211 0.000 1.094 121 A CA 0.258 52.411 52.037 0.193 0.000 0.807 121 A CB 0.168 19.212 19.000 0.073 0.000 1.047 121 A HN 1.208 nan 8.150 nan 0.000 0.487 122 E N 1.133 121.493 120.200 0.267 0.000 2.352 122 E HA 0.403 4.754 4.350 0.001 0.000 0.280 122 E C -1.464 175.306 176.600 0.282 0.000 0.930 122 E CA -0.818 55.744 56.400 0.270 0.000 0.765 122 E CB 1.104 30.932 29.700 0.213 0.000 1.219 122 E HN 0.535 nan 8.360 nan 0.000 0.434 123 D N 2.477 123.015 120.400 0.229 0.000 2.443 123 D HA 0.106 4.747 4.640 0.001 0.000 0.239 123 D C -0.434 175.815 176.300 -0.085 0.000 1.136 123 D CA 0.055 54.012 54.000 -0.071 0.000 0.879 123 D CB 0.649 41.370 40.800 -0.132 0.000 1.195 123 D HN 0.437 nan 8.370 nan 0.000 0.443 124 I N 2.396 122.863 120.570 -0.173 0.000 2.440 124 I HA 0.107 4.278 4.170 0.001 0.000 0.294 124 I C 0.147 176.159 176.117 -0.174 0.000 0.995 124 I CA -0.425 60.786 61.300 -0.147 0.000 1.306 124 I CB 1.336 39.246 38.000 -0.150 0.000 1.407 124 I HN 0.447 nan 8.210 nan 0.000 0.501 125 D N 6.185 126.490 120.400 -0.158 0.000 2.518 125 D HA 0.027 4.668 4.640 0.001 0.000 0.230 125 D C 1.127 177.298 176.300 -0.215 0.000 1.138 125 D CA -0.267 53.635 54.000 -0.163 0.000 0.964 125 D CB 0.663 41.389 40.800 -0.123 0.000 1.011 125 D HN 0.459 nan 8.370 nan 0.000 0.517 126 E N 0.860 120.879 120.200 -0.301 0.000 2.401 126 E HA -0.137 4.214 4.350 0.001 0.000 0.199 126 E C 1.380 177.718 176.600 -0.438 0.000 1.023 126 E CA 0.219 56.357 56.400 -0.436 0.000 0.859 126 E CB -0.641 28.620 29.700 -0.732 0.000 0.780 126 E HN 0.363 nan 8.360 nan 0.000 0.523 127 c N 0.704 119.117 118.600 -0.312 0.000 2.456 127 c HA 0.017 4.588 4.570 0.001 0.000 0.279 127 c C 1.307 175.297 174.090 -0.168 0.000 1.427 127 c CA -0.207 55.992 56.329 -0.217 0.000 1.778 127 c CB -0.979 41.453 42.510 -0.130 0.000 1.842 127 c HN 0.340 nan 8.230 nan 0.000 0.531 128 Q N 1.127 120.826 119.800 -0.169 0.000 2.286 128 Q HA 0.469 4.810 4.340 0.001 0.000 0.257 128 Q C -0.513 175.405 176.000 -0.137 0.000 0.941 128 Q CA 0.291 56.014 55.803 -0.134 0.000 0.912 128 Q CB 0.896 29.556 28.738 -0.129 0.000 1.192 128 Q HN 0.437 nan 8.270 nan 0.000 0.410 129 V N 0.558 120.406 119.914 -0.110 0.000 2.971 129 V HA 0.950 5.071 4.120 0.001 0.000 0.309 129 V C -0.582 175.464 176.094 -0.080 0.000 1.130 129 V CA -1.018 61.222 62.300 -0.100 0.000 0.964 129 V CB 1.513 33.279 31.823 -0.096 0.000 1.029 129 V HN 0.883 nan 8.190 nan 0.000 0.427 130 A N 3.907 126.683 122.820 -0.073 0.000 2.492 130 A HA 0.649 4.970 4.320 0.001 0.000 0.254 130 A C -1.962 175.591 177.584 -0.051 0.000 1.091 130 A CA -0.909 51.092 52.037 -0.060 0.000 0.768 130 A CB -0.838 18.129 19.000 -0.055 0.000 1.028 130 A HN 0.862 nan 8.150 nan 0.000 0.498 131 P HA 0.071 nan 4.420 nan 0.000 0.269 131 P C 1.330 178.609 177.300 -0.035 0.000 1.185 131 P CA 2.026 65.102 63.100 -0.039 0.000 0.769 131 P CB 0.379 32.058 31.700 -0.035 0.000 0.809 132 G N 0.908 109.689 108.800 -0.032 0.000 2.640 132 G HA2 -0.261 3.700 3.960 0.001 0.000 0.226 132 G HA3 -0.261 3.700 3.960 0.001 0.000 0.226 132 G C 0.009 174.891 174.900 -0.029 0.000 1.222 132 G CA -0.028 45.055 45.100 -0.028 0.000 0.729 132 G HN 0.606 nan 8.290 nan 0.000 0.516 133 E N 1.725 121.904 120.200 -0.034 0.000 2.415 133 E HA 0.480 4.831 4.350 0.001 0.000 0.262 133 E C 0.875 177.454 176.600 -0.036 0.000 1.038 133 E CA -0.028 56.351 56.400 -0.036 0.000 0.921 133 E CB 0.826 30.500 29.700 -0.044 0.000 0.950 133 E HN 0.835 nan 8.360 nan 0.000 0.438 134 A N 4.099 126.899 122.820 -0.032 0.000 2.406 134 A HA 0.229 4.550 4.320 0.001 0.000 0.243 134 A C -2.030 175.532 177.584 -0.037 0.000 1.082 134 A CA -1.036 50.983 52.037 -0.030 0.000 0.786 134 A CB -0.353 18.634 19.000 -0.023 0.000 1.029 134 A HN 0.372 nan 8.150 nan 0.000 0.495 135 P HA 0.128 nan 4.420 nan 0.000 0.269 135 P C 1.155 178.434 177.300 -0.035 0.000 1.209 135 P CA 0.445 63.522 63.100 -0.040 0.000 0.776 135 P CB 0.598 32.280 31.700 -0.031 0.000 0.876 136 T N -1.548 112.974 114.554 -0.053 0.000 2.867 136 T HA -0.052 4.299 4.350 0.001 0.000 0.268 136 T C 0.630 175.354 174.700 0.039 0.000 1.057 136 T CA 0.832 62.908 62.100 -0.040 0.000 1.136 136 T CB -0.569 68.209 68.868 -0.150 0.000 0.874 136 T HN 0.361 nan 8.240 nan 0.000 0.466 137 c N 1.367 119.983 118.600 0.026 0.000 2.614 137 c HA 0.585 5.155 4.570 0.001 0.000 0.320 137 c C 1.474 175.574 174.090 0.017 0.000 1.200 137 c CA -0.718 55.636 56.329 0.043 0.000 1.700 137 c CB 1.742 44.277 42.510 0.040 0.000 2.275 137 c HN 0.493 nan 8.230 nan 0.000 0.492 138 D N -0.184 120.227 120.400 0.019 0.000 2.097 138 D HA -0.097 4.544 4.640 0.001 0.000 0.197 138 D C 1.462 177.838 176.300 0.125 0.000 0.984 138 D CA 2.098 56.116 54.000 0.031 0.000 0.826 138 D CB 0.198 40.979 40.800 -0.031 0.000 0.973 138 D HN 0.726 nan 8.370 nan 0.000 0.460 139 H N -1.501 117.462 119.070 -0.178 0.000 2.356 139 H HA 0.308 4.865 4.556 0.001 0.000 0.306 139 H C 0.137 175.227 175.328 -0.396 0.000 1.142 139 H CA 0.399 56.226 56.048 -0.368 0.000 1.673 139 H CB -0.163 29.299 29.762 -0.500 0.000 1.505 139 H HN 0.087 nan 8.280 nan 0.000 0.638 140 H N -0.736 118.344 119.070 0.018 0.000 2.469 140 H HA 0.338 4.895 4.556 0.001 0.000 0.342 140 H C -0.553 174.574 175.328 -0.335 0.000 1.115 140 H CA -0.676 55.269 56.048 -0.171 0.000 1.204 140 H CB 1.615 31.264 29.762 -0.187 0.000 1.492 140 H HN 0.225 nan 8.280 nan 0.000 0.499 141 c N 5.340 123.788 118.600 -0.254 0.000 2.319 141 c HA 0.330 4.901 4.570 0.001 0.000 0.323 141 c C -0.554 173.282 174.090 -0.424 0.000 1.277 141 c CA -0.416 55.753 56.329 -0.267 0.000 1.517 141 c CB -0.787 41.665 42.510 -0.097 0.000 2.206 141 c HN 0.733 nan 8.230 nan 0.000 0.486 142 H N 4.002 122.964 119.070 -0.180 0.000 2.638 142 H HA 0.319 4.875 4.556 0.001 0.000 0.317 142 H C -0.340 174.883 175.328 -0.175 0.000 1.006 142 H CA -0.108 55.756 56.048 -0.306 0.000 1.222 142 H CB 1.243 30.536 29.762 -0.781 0.000 1.419 142 H HN 0.733 nan 8.280 nan 0.000 0.489 143 N N 3.040 121.767 118.700 0.045 0.000 2.443 143 N HA 0.158 4.899 4.740 0.001 0.000 0.295 143 N C -0.554 175.003 175.510 0.077 0.000 1.076 143 N CA -0.370 52.690 53.050 0.017 0.000 0.919 143 N CB 1.108 39.571 38.487 -0.040 0.000 1.176 143 N HN 0.739 nan 8.380 nan 0.000 0.487 144 H N 1.137 120.246 119.070 0.065 0.000 2.966 144 H HA 0.340 4.897 4.556 0.002 0.000 0.330 144 H C -0.863 174.473 175.328 0.013 0.000 1.292 144 H CA -0.936 55.148 56.048 0.060 0.000 1.127 144 H CB 0.392 30.221 29.762 0.113 0.000 1.863 144 H HN 0.304 nan 8.280 nan 0.000 0.543 145 L N 1.101 122.434 121.223 0.183 0.000 2.534 145 L HA 0.170 4.511 4.340 0.001 0.000 0.271 145 L C 1.398 178.258 176.870 -0.017 0.000 1.178 145 L CA 1.505 56.382 54.840 0.061 0.000 0.907 145 L CB 0.306 42.501 42.059 0.227 0.000 1.164 145 L HN 1.148 nan 8.230 nan 0.000 0.482 146 G N 2.045 110.515 108.800 -0.550 0.000 2.199 146 G HA2 -0.139 3.822 3.960 0.001 0.000 0.254 146 G HA3 -0.139 3.822 3.960 0.001 0.000 0.254 146 G C 0.325 175.083 174.900 -0.236 0.000 0.982 146 G CA -0.075 44.746 45.100 -0.465 0.000 0.632 146 G HN 1.207 nan 8.290 nan 0.000 0.529 147 G N -1.135 107.413 108.800 -0.420 0.000 2.435 147 G HA2 0.869 4.830 3.960 0.001 0.000 0.296 147 G HA3 0.869 4.830 3.960 0.001 0.000 0.296 147 G C -0.896 173.717 174.900 -0.478 0.000 1.240 147 G CA 0.147 45.075 45.100 -0.285 0.000 0.872 147 G HN 1.809 nan 8.290 nan 0.000 0.480 148 F N -1.564 118.217 119.950 -0.281 0.000 2.900 148 F HA 0.806 5.334 4.527 0.002 0.000 0.321 148 F C -1.844 174.114 175.800 0.263 0.000 1.160 148 F CA -1.743 56.208 58.000 -0.081 0.000 0.890 148 F CB 0.892 39.807 39.000 -0.142 0.000 1.334 148 F HN 1.384 nan 8.300 nan 0.000 0.459 149 Y N -1.082 119.090 120.300 -0.213 0.000 2.641 149 Y HA 0.718 5.269 4.550 0.002 0.000 0.333 149 Y C -1.617 174.283 175.900 -0.001 0.000 1.174 149 Y CA -1.979 55.921 58.100 -0.334 0.000 1.057 149 Y CB 0.554 38.947 38.460 -0.111 0.000 1.322 149 Y HN 0.956 nan 8.280 nan 0.000 0.457 150 c N 1.869 120.534 118.600 0.109 0.000 2.349 150 c HA 0.950 5.521 4.570 0.001 0.000 0.361 150 c C 0.150 174.376 174.090 0.226 0.000 1.189 150 c CA 0.060 56.442 56.329 0.088 0.000 2.155 150 c CB 1.308 43.874 42.510 0.093 0.000 2.336 150 c HN 0.978 nan 8.230 nan 0.000 0.540 151 S N -0.276 115.531 115.700 0.178 0.000 2.651 151 S HA 0.793 5.264 4.470 0.001 0.000 0.279 151 S C -1.106 173.645 174.600 0.251 0.000 1.148 151 S CA -0.568 57.806 58.200 0.290 0.000 0.837 151 S CB 0.797 64.279 63.200 0.470 0.000 1.138 151 S HN 0.832 nan 8.310 nan 0.000 0.478 152 c N 0.724 119.477 118.600 0.255 0.000 2.595 152 c HA 0.690 5.261 4.570 0.001 0.000 0.338 152 c C 0.728 175.000 174.090 0.304 0.000 1.219 152 c CA -0.872 55.570 56.329 0.188 0.000 1.811 152 c CB 1.309 43.871 42.510 0.087 0.000 2.313 152 c HN 1.014 nan 8.230 nan 0.000 0.499 153 R N 0.768 121.423 120.500 0.258 0.000 2.827 153 R HA 0.424 4.765 4.340 0.001 0.000 0.269 153 R C 0.317 176.783 176.300 0.276 0.000 1.048 153 R CA -0.012 56.218 56.100 0.215 0.000 1.173 153 R CB 0.256 30.518 30.300 -0.064 0.000 1.070 153 R HN 0.900 nan 8.270 nan 0.000 0.498 154 A N 0.719 123.680 122.820 0.235 0.000 2.511 154 A HA 0.385 4.705 4.320 0.001 0.000 0.242 154 A C 1.222 178.981 177.584 0.291 0.000 1.069 154 A CA 0.738 52.902 52.037 0.210 0.000 0.763 154 A CB -0.163 18.923 19.000 0.144 0.000 1.001 154 A HN 0.878 nan 8.150 nan 0.000 0.498 155 G N 0.499 109.428 108.800 0.215 0.000 2.308 155 G HA2 -0.221 3.740 3.960 0.001 0.000 0.221 155 G HA3 -0.221 3.740 3.960 0.001 0.000 0.221 155 G C 0.073 175.009 174.900 0.061 0.000 1.032 155 G CA 0.459 45.640 45.100 0.135 0.000 0.623 155 G HN 0.824 nan 8.290 nan 0.000 0.506 156 Y N -0.311 120.017 120.300 0.046 0.000 2.488 156 Y HA 0.768 5.319 4.550 0.001 0.000 0.325 156 Y C 0.544 176.433 175.900 -0.018 0.000 1.204 156 Y CA -0.752 57.351 58.100 0.005 0.000 1.229 156 Y CB 1.841 40.301 38.460 -0.001 0.000 1.274 156 Y HN 0.353 nan 8.280 nan 0.000 0.493 157 V N 2.849 122.812 119.914 0.082 0.000 2.876 157 V HA 0.502 4.623 4.120 0.001 0.000 0.312 157 V C -1.324 174.743 176.094 -0.045 0.000 1.085 157 V CA -1.122 61.181 62.300 0.004 0.000 0.945 157 V CB 2.014 33.803 31.823 -0.057 0.000 1.017 157 V HN 0.629 nan 8.190 nan 0.000 0.428 158 L N 5.912 127.125 121.223 -0.017 0.000 2.367 158 L HA 0.410 4.751 4.340 0.001 0.000 0.275 158 L C 0.390 177.239 176.870 -0.035 0.000 1.129 158 L CA 0.483 55.323 54.840 -0.001 0.000 0.839 158 L CB 0.349 42.433 42.059 0.042 0.000 1.133 158 L HN 0.713 nan 8.230 nan 0.000 0.453 159 H N 4.524 123.594 119.070 -0.001 0.000 2.671 159 H HA 0.192 4.748 4.556 0.001 0.000 0.372 159 H C 0.910 176.240 175.328 0.003 0.000 1.227 159 H CA -0.166 55.882 56.048 -0.000 0.000 1.426 159 H CB 0.952 30.711 29.762 -0.005 0.000 1.480 159 H HN 0.549 nan 8.280 nan 0.000 0.611 160 R N 1.044 121.632 120.500 0.147 0.000 2.185 160 R HA -0.169 4.172 4.340 0.001 0.000 0.247 160 R C 1.181 177.522 176.300 0.068 0.000 1.159 160 R CA 1.425 57.572 56.100 0.080 0.000 0.988 160 R CB -0.320 30.021 30.300 0.068 0.000 0.871 160 R HN 0.616 nan 8.270 nan 0.000 0.458 161 N N 1.084 119.835 118.700 0.084 0.000 2.521 161 N HA -0.116 4.625 4.740 0.001 0.000 0.188 161 N C -0.042 175.501 175.510 0.056 0.000 1.146 161 N CA 0.352 53.435 53.050 0.056 0.000 0.893 161 N CB 0.042 38.552 38.487 0.038 0.000 0.975 161 N HN -0.049 nan 8.380 nan 0.000 0.451 162 K N -1.030 119.406 120.400 0.060 0.000 3.209 162 K HA -0.221 4.100 4.320 0.001 0.000 0.289 162 K C 0.302 176.940 176.600 0.064 0.000 1.191 162 K CA 0.837 57.153 56.287 0.048 0.000 0.851 162 K CB -1.675 30.831 32.500 0.011 0.000 1.242 162 K HN 0.563 nan 8.250 nan 0.000 0.480 163 R N -0.860 119.684 120.500 0.072 0.000 3.372 163 R HA 0.071 4.412 4.340 0.001 0.000 0.150 163 R C 0.078 176.403 176.300 0.042 0.000 0.739 163 R CA 0.283 56.424 56.100 0.069 0.000 1.041 163 R CB 0.195 30.539 30.300 0.074 0.000 1.530 163 R HN 0.045 nan 8.270 nan 0.000 0.534 164 T N 1.495 116.076 114.554 0.045 0.000 2.919 164 T HA 0.199 4.550 4.350 0.001 0.000 0.302 164 T C -0.036 174.724 174.700 0.100 0.000 1.031 164 T CA 0.213 62.334 62.100 0.035 0.000 1.127 164 T CB 0.888 69.739 68.868 -0.028 0.000 0.952 164 T HN 0.209 nan 8.240 nan 0.000 0.540 165 c N 2.233 120.816 118.600 -0.028 0.000 2.454 165 c HA 0.875 5.446 4.570 0.001 0.000 0.336 165 c C 0.494 174.643 174.090 0.099 0.000 1.189 165 c CA -0.630 55.640 56.329 -0.099 0.000 1.877 165 c CB 1.438 43.547 42.510 -0.667 0.000 2.348 165 c HN 0.872 nan 8.230 nan 0.000 0.508 166 S N 0.754 116.524 115.700 0.117 0.000 2.535 166 S HA 0.308 4.779 4.470 0.001 0.000 0.272 166 S C -1.273 173.286 174.600 -0.067 0.000 1.149 166 S CA -0.510 57.760 58.200 0.115 0.000 0.888 166 S CB 0.850 64.124 63.200 0.123 0.000 1.110 166 S HN 0.804 nan 8.310 nan 0.000 0.463 167 E N 2.778 122.796 120.200 -0.303 0.000 2.708 167 E HA 0.097 4.448 4.350 0.001 0.000 0.260 167 E C -0.114 176.351 176.600 -0.225 0.000 0.937 167 E CA 1.003 57.141 56.400 -0.438 0.000 0.953 167 E CB 0.117 29.606 29.700 -0.351 0.000 0.915 167 E HN 0.600 nan 8.360 nan 0.000 0.487 168 Q N 0.000 119.687 119.800 -0.188 0.000 2.315 168 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 168 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 168 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 168 Q HN 0.000 nan 8.270 nan 0.000 0.481