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 2g5b_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLRL ScATSGFTFI DNYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYGPS VKGRFTISRD DSQSILYLQM NLRTEDSATY YcVRDNGSDV DATA SEQUENCE WGAGTTVTVS SAKTTPPSVY PLAPXXXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.047 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 3.848 123.773 119.914 0.020 0.000 2.530 2 V HA 0.361 4.481 4.120 0.000 0.000 0.282 2 V C -0.094 176.014 176.094 0.024 0.000 1.048 2 V CA -0.297 62.011 62.300 0.014 0.000 0.997 2 V CB 1.018 32.736 31.823 -0.176 0.000 0.987 2 V HN 0.507 nan 8.190 nan 0.000 0.477 3 N N 4.881 123.634 118.700 0.088 0.000 2.258 3 N HA 0.644 5.384 4.740 0.000 0.000 0.299 3 N C -1.242 174.330 175.510 0.104 0.000 1.047 3 N CA -0.461 52.635 53.050 0.077 0.000 0.814 3 N CB 2.585 41.114 38.487 0.070 0.000 1.413 3 N HN 0.483 nan 8.380 nan 0.000 0.478 4 L N 1.559 122.825 121.223 0.072 0.000 2.406 4 L HA 0.585 4.925 4.340 0.000 0.000 0.272 4 L C -0.853 176.050 176.870 0.055 0.000 0.980 4 L CA -0.925 53.953 54.840 0.064 0.000 0.831 4 L CB 2.140 44.219 42.059 0.034 0.000 1.253 4 L HN 0.067 nan 8.230 nan 0.000 0.406 5 V N 2.364 122.301 119.914 0.038 0.000 2.409 5 V HA 0.314 4.434 4.120 0.000 0.000 0.290 5 V C -0.349 175.772 176.094 0.045 0.000 1.017 5 V CA -0.680 61.647 62.300 0.045 0.000 0.841 5 V CB 1.918 33.761 31.823 0.034 0.000 1.003 5 V HN 0.684 nan 8.190 nan 0.000 0.426 6 E N 2.689 122.938 120.200 0.082 0.000 2.319 6 E HA 0.761 5.111 4.350 0.000 0.000 0.268 6 E C 0.023 176.686 176.600 0.106 0.000 1.050 6 E CA -0.246 56.239 56.400 0.141 0.000 0.878 6 E CB 1.611 31.454 29.700 0.238 0.000 1.066 6 E HN 0.842 nan 8.360 nan 0.000 0.406 7 S N -0.347 115.418 115.700 0.108 0.000 2.615 7 S HA 0.715 5.185 4.470 0.000 0.000 0.269 7 S C 0.508 175.133 174.600 0.042 0.000 1.161 7 S CA -0.329 57.904 58.200 0.055 0.000 0.817 7 S CB 1.461 64.682 63.200 0.034 0.000 1.131 7 S HN 0.990 nan 8.310 nan 0.000 0.467 8 G N -0.292 108.509 108.800 0.002 0.000 2.218 8 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 8 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 8 G C 0.751 175.606 174.900 -0.074 0.000 0.994 8 G CA 0.147 45.229 45.100 -0.031 0.000 0.637 8 G HN 1.647 nan 8.290 nan 0.000 0.505 9 G N -0.022 108.739 108.800 -0.066 0.000 2.664 9 G HA2 0.694 4.654 3.960 0.000 0.000 0.242 9 G HA3 0.694 4.654 3.960 0.000 0.000 0.242 9 G C 0.624 175.478 174.900 -0.076 0.000 1.225 9 G CA 1.098 46.143 45.100 -0.091 0.000 0.849 9 G HN 1.719 nan 8.290 nan 0.000 0.581 10 G N -0.921 107.832 108.800 -0.078 0.000 2.336 10 G HA2 0.479 4.439 3.960 0.000 0.000 0.286 10 G HA3 0.479 4.439 3.960 0.000 0.000 0.286 10 G C -1.691 173.183 174.900 -0.044 0.000 1.269 10 G CA -0.432 44.631 45.100 -0.062 0.000 0.873 10 G HN 1.253 nan 8.290 nan 0.000 0.494 11 L N 0.535 121.748 121.223 -0.017 0.000 2.289 11 L HA 0.875 5.215 4.340 0.000 0.000 0.285 11 L C -0.292 176.598 176.870 0.033 0.000 1.049 11 L CA -0.785 54.074 54.840 0.033 0.000 0.804 11 L CB 1.372 43.488 42.059 0.094 0.000 1.195 11 L HN 1.025 nan 8.230 nan 0.000 0.428 12 V N 5.295 125.235 119.914 0.042 0.000 2.888 12 V HA 0.442 4.562 4.120 0.000 0.000 0.309 12 V C -0.496 175.626 176.094 0.047 0.000 1.114 12 V CA -0.549 61.765 62.300 0.024 0.000 0.940 12 V CB 2.283 34.095 31.823 -0.019 0.000 1.021 12 V HN 0.938 nan 8.190 nan 0.000 0.426 13 Q N 4.949 124.771 119.800 0.036 0.000 2.417 13 Q HA 0.327 4.667 4.340 0.000 0.000 0.241 13 Q C -2.380 173.638 176.000 0.030 0.000 1.008 13 Q CA -1.427 54.398 55.803 0.037 0.000 0.901 13 Q CB 0.722 29.473 28.738 0.021 0.000 1.259 13 Q HN 0.537 nan 8.270 nan 0.000 0.489 14 P HA -0.043 nan 4.420 nan 0.000 0.265 14 P C 0.306 177.617 177.300 0.019 0.000 1.193 14 P CA 1.027 64.146 63.100 0.031 0.000 0.765 14 P CB 0.461 32.178 31.700 0.028 0.000 0.823 15 G N 1.595 110.406 108.800 0.019 0.000 2.217 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.246 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.246 15 G C 0.665 175.566 174.900 0.001 0.000 0.990 15 G CA -0.084 45.022 45.100 0.010 0.000 0.627 15 G HN 0.877 nan 8.290 nan 0.000 0.522 16 G N -0.419 108.381 108.800 -0.001 0.000 2.563 16 G HA2 0.608 4.568 3.960 0.000 0.000 0.283 16 G HA3 0.608 4.568 3.960 0.000 0.000 0.283 16 G C 0.009 174.888 174.900 -0.035 0.000 1.309 16 G CA 0.738 45.828 45.100 -0.017 0.000 1.022 16 G HN 0.944 nan 8.290 nan 0.000 0.501 17 S N -1.544 114.122 115.700 -0.057 0.000 2.599 17 S HA 0.722 5.192 4.470 0.000 0.000 0.294 17 S C -1.313 173.211 174.600 -0.126 0.000 1.094 17 S CA -0.385 57.758 58.200 -0.094 0.000 0.931 17 S CB 1.859 65.006 63.200 -0.087 0.000 1.093 17 S HN 0.606 nan 8.310 nan 0.000 0.488 18 L N 1.633 122.742 121.223 -0.190 0.000 2.545 18 L HA 0.584 4.924 4.340 0.000 0.000 0.258 18 L C -1.217 175.494 176.870 -0.265 0.000 0.942 18 L CA -0.302 54.410 54.840 -0.214 0.000 0.855 18 L CB 1.961 43.867 42.059 -0.254 0.000 1.374 18 L HN 0.717 nan 8.230 nan 0.000 0.411 19 R N 4.642 125.018 120.500 -0.206 0.000 2.409 19 R HA 0.697 5.037 4.340 0.000 0.000 0.313 19 R C -1.702 174.514 176.300 -0.140 0.000 0.953 19 R CA -0.589 55.402 56.100 -0.183 0.000 0.849 19 R CB 0.929 31.159 30.300 -0.116 0.000 1.171 19 R HN 0.730 nan 8.270 nan 0.000 0.458 20 L N 2.925 124.023 121.223 -0.209 0.000 2.343 20 L HA 0.506 4.846 4.340 0.000 0.000 0.275 20 L C 0.185 177.133 176.870 0.130 0.000 1.056 20 L CA -0.693 54.073 54.840 -0.124 0.000 0.804 20 L CB 1.865 43.693 42.059 -0.386 0.000 1.203 20 L HN 0.740 nan 8.230 nan 0.000 0.440 21 S N 0.330 116.158 115.700 0.212 0.000 2.599 21 S HA 0.591 5.061 4.470 0.000 0.000 0.294 21 S C -0.952 173.756 174.600 0.180 0.000 1.094 21 S CA -0.802 57.489 58.200 0.152 0.000 0.931 21 S CB 2.042 65.275 63.200 0.057 0.000 1.093 21 S HN 0.702 nan 8.310 nan 0.000 0.488 22 c N 2.422 121.016 118.600 -0.010 0.000 2.660 22 c HA 0.792 5.362 4.570 0.000 0.000 0.336 22 c C 0.278 174.278 174.090 -0.150 0.000 1.058 22 c CA -0.072 56.227 56.329 -0.049 0.000 1.368 22 c CB -0.638 41.775 42.510 -0.162 0.000 1.884 22 c HN 1.201 nan 8.230 nan 0.000 0.454 23 A N 4.640 127.394 122.820 -0.109 0.000 2.327 23 A HA 0.815 5.135 4.320 0.000 0.000 0.283 23 A C 0.444 177.983 177.584 -0.075 0.000 1.127 23 A CA 0.270 52.225 52.037 -0.137 0.000 0.810 23 A CB 0.560 19.507 19.000 -0.088 0.000 1.066 23 A HN 1.302 nan 8.150 nan 0.000 0.492 24 T N -0.932 113.561 114.554 -0.101 0.000 2.906 24 T HA 0.838 5.188 4.350 0.000 0.000 0.295 24 T C -0.329 174.389 174.700 0.030 0.000 1.075 24 T CA 0.053 62.184 62.100 0.050 0.000 1.005 24 T CB 1.537 70.527 68.868 0.204 0.000 1.136 24 T HN 1.944 nan 8.240 nan 0.000 0.498 25 S N -0.708 115.088 115.700 0.160 0.000 2.615 25 S HA 0.707 5.177 4.470 0.000 0.000 0.269 25 S C 0.712 175.465 174.600 0.255 0.000 1.161 25 S CA -0.037 58.233 58.200 0.115 0.000 0.817 25 S CB 0.924 64.159 63.200 0.059 0.000 1.131 25 S HN 2.558 nan 8.310 nan 0.000 0.467 26 G N 0.155 109.065 108.800 0.183 0.000 2.159 26 G HA2 0.003 3.963 3.960 0.000 0.000 0.256 26 G HA3 0.003 3.963 3.960 0.000 0.000 0.256 26 G C -0.169 174.939 174.900 0.346 0.000 0.977 26 G CA 0.821 46.049 45.100 0.213 0.000 0.652 26 G HN 2.134 nan 8.290 nan 0.000 0.531 27 F N -2.425 117.547 119.950 0.037 0.000 2.807 27 F HA 0.674 5.201 4.527 0.000 0.000 0.316 27 F C -0.413 175.428 175.800 0.067 0.000 1.162 27 F CA -1.023 57.002 58.000 0.041 0.000 0.910 27 F CB 0.411 39.432 39.000 0.034 0.000 1.314 27 F HN 0.069 nan 8.300 nan 0.000 0.454 28 T N 3.437 117.941 114.554 -0.084 0.000 2.776 28 T HA 0.143 4.493 4.350 0.000 0.000 0.292 28 T C 0.671 175.170 174.700 -0.335 0.000 0.921 28 T CA 0.000 61.998 62.100 -0.171 0.000 1.038 28 T CB -0.225 68.630 68.868 -0.021 0.000 0.910 28 T HN 0.583 nan 8.240 nan 0.000 0.536 29 F N 4.513 124.058 119.950 -0.674 0.000 2.095 29 F HA -0.145 4.382 4.527 0.000 0.000 0.298 29 F C 1.966 177.669 175.800 -0.162 0.000 1.104 29 F CA 1.525 59.197 58.000 -0.547 0.000 1.232 29 F CB -0.288 38.465 39.000 -0.411 0.000 0.987 29 F HN 0.693 nan 8.300 nan 0.000 0.475 30 I N -2.218 118.342 120.570 -0.017 0.000 2.700 30 I HA -0.176 3.994 4.170 0.000 0.000 0.261 30 I C 1.148 177.225 176.117 -0.067 0.000 1.219 30 I CA 1.544 62.828 61.300 -0.026 0.000 1.463 30 I CB -0.694 37.343 38.000 0.063 0.000 1.092 30 I HN -0.018 nan 8.210 nan 0.000 0.452 31 D N 1.167 121.534 120.400 -0.056 0.000 2.347 31 D HA 0.083 4.723 4.640 0.000 0.000 0.213 31 D C 0.374 176.666 176.300 -0.014 0.000 0.985 31 D CA 0.413 54.398 54.000 -0.024 0.000 0.879 31 D CB -0.017 40.785 40.800 0.004 0.000 0.919 31 D HN 0.501 nan 8.370 nan 0.000 0.526 32 N N 0.040 118.712 118.700 -0.047 0.000 2.443 32 N HA 0.142 4.882 4.740 0.000 0.000 0.293 32 N C -0.690 174.822 175.510 0.004 0.000 1.159 32 N CA -0.426 52.619 53.050 -0.007 0.000 0.904 32 N CB 1.212 39.736 38.487 0.062 0.000 1.214 32 N HN -0.114 nan 8.380 nan 0.000 0.513 33 Y N 0.728 120.902 120.300 -0.209 0.000 2.320 33 Y HA 0.386 4.936 4.550 0.000 0.000 0.324 33 Y C 0.503 176.289 175.900 -0.191 0.000 1.190 33 Y CA -0.221 57.739 58.100 -0.233 0.000 1.215 33 Y CB 0.866 39.099 38.460 -0.379 0.000 1.221 33 Y HN 0.189 nan 8.280 nan 0.000 0.486 34 M N 1.860 121.462 119.600 0.003 0.000 2.393 34 M HA 0.395 4.875 4.480 0.000 0.000 0.299 34 M C -0.659 175.700 176.300 0.098 0.000 1.103 34 M CA -0.611 54.684 55.300 -0.009 0.000 0.910 34 M CB 2.082 34.651 32.600 -0.051 0.000 1.659 34 M HN 0.477 nan 8.290 nan 0.000 0.445 35 S N 0.853 116.581 115.700 0.048 0.000 2.648 35 S HA 0.729 5.199 4.470 0.000 0.000 0.305 35 S C -1.692 172.903 174.600 -0.008 0.000 1.094 35 S CA -0.546 57.780 58.200 0.210 0.000 0.983 35 S CB 1.597 65.051 63.200 0.424 0.000 1.101 35 S HN 0.612 nan 8.310 nan 0.000 0.514 36 W N 1.066 122.424 121.300 0.098 0.000 2.632 36 W HA 0.681 5.341 4.660 0.000 0.000 0.328 36 W C -1.041 175.521 176.519 0.072 0.000 1.044 36 W CA -0.432 56.970 57.345 0.095 0.000 1.225 36 W CB 1.420 30.953 29.460 0.122 0.000 1.396 36 W HN 0.307 nan 8.180 nan 0.000 0.499 37 V N 3.921 124.084 119.914 0.415 0.000 2.876 37 V HA 0.651 4.771 4.120 0.000 0.000 0.312 37 V C -0.289 176.029 176.094 0.372 0.000 1.085 37 V CA -1.274 61.241 62.300 0.359 0.000 0.945 37 V CB 1.980 34.009 31.823 0.343 0.000 1.017 37 V HN 0.614 nan 8.190 nan 0.000 0.428 38 R N 2.550 123.162 120.500 0.186 0.000 2.888 38 R HA 0.859 5.199 4.340 0.000 0.000 0.264 38 R C -1.269 175.079 176.300 0.080 0.000 1.045 38 R CA -0.958 55.094 56.100 -0.079 0.000 0.962 38 R CB 2.353 32.250 30.300 -0.672 0.000 1.210 38 R HN 0.637 nan 8.270 nan 0.000 0.479 39 Q N 1.351 121.167 119.800 0.027 0.000 2.334 39 Q HA 0.381 4.721 4.340 0.000 0.000 0.249 39 Q C -2.773 173.261 176.000 0.057 0.000 0.909 39 Q CA -1.914 53.954 55.803 0.108 0.000 0.823 39 Q CB 2.870 31.756 28.738 0.247 0.000 1.353 39 Q HN 0.462 nan 8.270 nan 0.000 0.433 40 P HA 0.183 nan 4.420 nan 0.000 0.272 40 P C -2.588 174.754 177.300 0.069 0.000 1.230 40 P CA -1.074 62.063 63.100 0.062 0.000 0.788 40 P CB 0.109 31.848 31.700 0.065 0.000 0.949 41 P HA -0.035 nan 4.420 nan 0.000 0.258 41 P C 0.936 178.275 177.300 0.065 0.000 1.172 41 P CA 1.607 64.747 63.100 0.066 0.000 0.762 41 P CB -0.295 31.447 31.700 0.071 0.000 0.764 42 G N 1.798 110.634 108.800 0.060 0.000 2.212 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 42 G C 0.303 175.235 174.900 0.053 0.000 1.002 42 G CA 0.243 45.376 45.100 0.054 0.000 0.729 42 G HN 0.475 nan 8.290 nan 0.000 0.517 43 K N -0.452 119.984 120.400 0.059 0.000 2.303 43 K HA 0.819 5.139 4.320 0.000 0.000 0.233 43 K C 0.586 177.223 176.600 0.062 0.000 1.046 43 K CA -0.126 56.196 56.287 0.058 0.000 0.895 43 K CB 1.323 33.859 32.500 0.060 0.000 1.220 43 K HN 0.500 nan 8.250 nan 0.000 0.470 44 A N 0.930 123.787 122.820 0.061 0.000 2.351 44 A HA 0.357 4.677 4.320 0.000 0.000 0.257 44 A C 0.279 177.919 177.584 0.093 0.000 1.087 44 A CA -0.424 51.653 52.037 0.067 0.000 0.798 44 A CB -0.133 18.904 19.000 0.062 0.000 1.033 44 A HN 0.572 nan 8.150 nan 0.000 0.488 45 L N 0.703 121.990 121.223 0.107 0.000 2.499 45 L HA 0.207 4.547 4.340 0.000 0.000 0.281 45 L C 0.750 177.724 176.870 0.173 0.000 1.234 45 L CA 0.526 55.463 54.840 0.163 0.000 0.839 45 L CB 0.251 42.419 42.059 0.180 0.000 1.104 45 L HN 0.865 nan 8.230 nan 0.000 0.500 46 E N 1.747 122.069 120.200 0.205 0.000 2.294 46 E HA 0.115 4.465 4.350 0.000 0.000 0.272 46 E C -1.567 175.193 176.600 0.267 0.000 0.896 46 E CA -0.758 55.763 56.400 0.201 0.000 0.802 46 E CB 1.025 30.797 29.700 0.120 0.000 1.267 46 E HN 0.455 nan 8.360 nan 0.000 0.406 47 W N 6.670 128.045 121.300 0.124 0.000 2.253 47 W HA 0.192 4.852 4.660 0.000 0.000 0.322 47 W C -0.379 176.225 176.519 0.143 0.000 1.342 47 W CA -0.013 57.414 57.345 0.137 0.000 1.218 47 W CB 0.630 30.159 29.460 0.115 0.000 1.205 47 W HN 0.695 nan 8.180 nan 0.000 0.551 48 L N 5.114 126.038 121.223 -0.497 0.000 2.388 48 L HA 0.482 4.822 4.340 0.000 0.000 0.209 48 L C 1.280 177.569 176.870 -0.967 0.000 1.061 48 L CA 0.680 55.246 54.840 -0.456 0.000 0.834 48 L CB -0.532 41.530 42.059 0.006 0.000 1.029 48 L HN 0.683 nan 8.230 nan 0.000 0.473 49 G N -0.331 107.546 108.800 -1.539 0.000 2.320 49 G HA2 0.338 4.298 3.960 0.000 0.000 0.297 49 G HA3 0.338 4.298 3.960 0.000 0.000 0.297 49 G C -1.992 172.750 174.900 -0.264 0.000 1.344 49 G CA -0.412 43.890 45.100 -1.329 0.000 0.851 49 G HN -0.070 nan 8.290 nan 0.000 0.567 50 F N -1.185 118.760 119.950 -0.008 0.000 2.662 50 F HA 0.909 5.436 4.527 0.000 0.000 0.312 50 F C -1.152 174.630 175.800 -0.030 0.000 1.113 50 F CA -2.093 55.992 58.000 0.141 0.000 0.951 50 F CB 1.382 40.600 39.000 0.364 0.000 1.344 50 F HN 0.718 nan 8.300 nan 0.000 0.462 51 I N 0.633 121.448 120.570 0.409 0.000 2.892 51 I HA 0.577 4.747 4.170 0.000 0.000 0.306 51 I C 1.200 177.253 176.117 -0.107 0.000 1.078 51 I CA -0.443 60.971 61.300 0.190 0.000 1.032 51 I CB 2.161 40.249 38.000 0.147 0.000 1.229 51 I HN 1.139 nan 8.210 nan 0.000 0.435 52 G N 4.665 113.399 108.800 -0.111 0.000 2.359 52 G HA2 -0.363 3.597 3.960 0.000 0.000 0.311 52 G HA3 -0.363 3.597 3.960 0.000 0.000 0.311 52 G C 0.513 175.461 174.900 0.081 0.000 1.025 52 G CA 1.431 46.515 45.100 -0.027 0.000 0.694 52 G HN 0.871 nan 8.290 nan 0.000 0.542 53 Y N -1.039 119.248 120.300 -0.022 0.000 4.079 53 Y HA -0.281 4.269 4.550 0.000 0.000 0.223 53 Y C 1.810 177.708 175.900 -0.002 0.000 1.155 53 Y CA 1.259 59.347 58.100 -0.020 0.000 1.805 53 Y CB -2.624 35.845 38.460 0.014 0.000 1.571 53 Y HN 0.811 nan 8.280 nan 0.000 0.654 54 T N -2.343 112.283 114.554 0.120 0.000 2.788 54 T HA 0.700 5.050 4.350 0.000 0.000 0.280 54 T C 0.628 175.379 174.700 0.085 0.000 0.984 54 T CA -0.077 62.086 62.100 0.104 0.000 0.972 54 T CB 2.424 71.346 68.868 0.090 0.000 1.039 54 T HN 0.408 nan 8.240 nan 0.000 0.530 55 T N -1.440 113.144 114.554 0.050 0.000 2.906 55 T HA 0.718 5.068 4.350 0.000 0.000 0.295 55 T C -1.342 173.202 174.700 -0.259 0.000 1.075 55 T CA -1.006 61.031 62.100 -0.104 0.000 1.005 55 T CB 2.145 70.921 68.868 -0.154 0.000 1.136 55 T HN 0.644 nan 8.240 nan 0.000 0.498 56 E N 0.474 120.280 120.200 -0.656 0.000 2.340 56 E HA 0.522 4.872 4.350 0.000 0.000 0.273 56 E C -1.636 174.495 176.600 -0.782 0.000 0.891 56 E CA -0.533 55.530 56.400 -0.561 0.000 0.757 56 E CB 2.517 31.776 29.700 -0.735 0.000 1.231 56 E HN 0.761 nan 8.360 nan 0.000 0.439 57 Y N -0.962 119.218 120.300 -0.201 0.000 2.581 57 Y HA 0.530 5.080 4.550 0.000 0.000 0.345 57 Y C 0.866 176.619 175.900 -0.245 0.000 1.036 57 Y CA -1.005 56.886 58.100 -0.348 0.000 1.042 57 Y CB 1.953 40.292 38.460 -0.202 0.000 1.289 57 Y HN 0.593 nan 8.280 nan 0.000 0.471 58 G N 1.767 110.442 108.800 -0.209 0.000 2.569 58 G HA2 0.255 4.215 3.960 0.000 0.000 0.249 58 G HA3 0.255 4.215 3.960 0.000 0.000 0.249 58 G C -1.589 173.322 174.900 0.018 0.000 1.216 58 G CA -1.075 44.031 45.100 0.010 0.000 0.845 58 G HN 0.466 nan 8.290 nan 0.000 0.568 59 P HA -0.175 nan 4.420 nan 0.000 0.216 59 P C 1.793 179.061 177.300 -0.052 0.000 1.150 59 P CA 1.909 65.014 63.100 0.009 0.000 0.837 59 P CB 0.098 31.817 31.700 0.031 0.000 0.786 60 S N -0.598 115.056 115.700 -0.076 0.000 2.522 60 S HA -0.012 4.458 4.470 0.000 0.000 0.227 60 S C 1.788 176.237 174.600 -0.252 0.000 0.986 60 S CA 0.898 59.021 58.200 -0.129 0.000 0.929 60 S CB -1.204 61.934 63.200 -0.104 0.000 0.769 60 S HN 0.212 nan 8.310 nan 0.000 0.529 61 V N -2.846 116.875 119.914 -0.323 0.000 3.604 61 V HA 0.410 4.530 4.120 0.000 0.000 0.277 61 V C 0.511 176.356 176.094 -0.416 0.000 1.399 61 V CA -0.543 61.417 62.300 -0.567 0.000 1.034 61 V CB -0.657 30.613 31.823 -0.921 0.000 0.824 61 V HN 0.268 nan 8.190 nan 0.000 0.439 62 K N 1.415 121.639 120.400 -0.292 0.000 2.491 62 K HA 0.326 4.646 4.320 0.000 0.000 0.279 62 K C 1.354 177.780 176.600 -0.290 0.000 1.026 62 K CA 1.452 57.532 56.287 -0.346 0.000 1.070 62 K CB 0.081 32.488 32.500 -0.155 0.000 0.887 62 K HN 0.769 nan 8.250 nan 0.000 0.481 63 G N 4.253 112.847 108.800 -0.343 0.000 2.420 63 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 63 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 63 G C 1.014 175.832 174.900 -0.136 0.000 1.117 63 G CA 0.289 45.270 45.100 -0.198 0.000 0.657 63 G HN 0.687 nan 8.290 nan 0.000 0.512 64 R N -0.682 119.755 120.500 -0.105 0.000 2.128 64 R HA 0.349 4.689 4.340 0.000 0.000 0.211 64 R C 0.353 176.801 176.300 0.246 0.000 1.067 64 R CA 0.553 56.682 56.100 0.047 0.000 1.010 64 R CB 0.096 30.434 30.300 0.063 0.000 0.922 64 R HN 0.289 nan 8.270 nan 0.000 0.457 65 F N 0.778 120.591 119.950 -0.229 0.000 2.422 65 F HA 0.354 4.881 4.527 0.000 0.000 0.333 65 F C 0.156 175.800 175.800 -0.261 0.000 1.095 65 F CA -0.954 56.926 58.000 -0.201 0.000 1.038 65 F CB 1.935 40.856 39.000 -0.132 0.000 1.156 65 F HN -0.287 nan 8.300 nan 0.000 0.483 66 T N 4.612 119.199 114.554 0.054 0.000 2.949 66 T HA 0.545 4.895 4.350 0.000 0.000 0.300 66 T C -0.205 174.617 174.700 0.203 0.000 0.988 66 T CA -0.427 61.746 62.100 0.120 0.000 0.993 66 T CB 0.981 69.866 68.868 0.029 0.000 0.984 66 T HN 0.243 nan 8.240 nan 0.000 0.442 67 I N 3.199 123.999 120.570 0.383 0.000 2.499 67 I HA 0.628 4.798 4.170 0.000 0.000 0.296 67 I C 0.595 176.866 176.117 0.258 0.000 0.992 67 I CA -0.295 61.182 61.300 0.295 0.000 1.297 67 I CB 1.456 39.629 38.000 0.287 0.000 1.410 67 I HN 0.749 nan 8.210 nan 0.000 0.507 68 S N 5.687 121.563 115.700 0.293 0.000 2.625 68 S HA 0.774 5.244 4.470 0.000 0.000 0.271 68 S C -0.975 173.831 174.600 0.343 0.000 1.161 68 S CA -1.099 57.249 58.200 0.246 0.000 0.820 68 S CB 2.567 65.866 63.200 0.166 0.000 1.137 68 S HN 0.799 nan 8.310 nan 0.000 0.470 69 R N -0.012 120.652 120.500 0.274 0.000 2.774 69 R HA 0.691 5.031 4.340 0.000 0.000 0.272 69 R C -2.130 174.323 176.300 0.254 0.000 1.000 69 R CA -0.721 55.587 56.100 0.347 0.000 0.906 69 R CB 1.571 32.116 30.300 0.408 0.000 1.227 69 R HN 0.585 nan 8.270 nan 0.000 0.468 70 D N 1.104 121.650 120.400 0.242 0.000 2.404 70 D HA 0.157 4.797 4.640 0.000 0.000 0.267 70 D C -0.390 175.965 176.300 0.091 0.000 1.194 70 D CA -0.377 53.706 54.000 0.139 0.000 0.910 70 D CB 1.158 42.056 40.800 0.163 0.000 1.090 70 D HN 0.486 nan 8.370 nan 0.000 0.511 71 D N 0.616 121.132 120.400 0.193 0.000 2.263 71 D HA -0.165 4.475 4.640 0.000 0.000 0.208 71 D C 1.950 178.310 176.300 0.099 0.000 0.971 71 D CA 0.926 55.078 54.000 0.254 0.000 0.867 71 D CB 0.170 41.145 40.800 0.291 0.000 0.929 71 D HN 0.469 nan 8.370 nan 0.000 0.492 72 S N -0.486 115.243 115.700 0.048 0.000 2.453 72 S HA -0.088 4.382 4.470 0.000 0.000 0.231 72 S C 1.566 176.147 174.600 -0.033 0.000 1.005 72 S CA 0.667 58.875 58.200 0.015 0.000 0.949 72 S CB 0.128 63.338 63.200 0.016 0.000 0.774 72 S HN 0.080 nan 8.310 nan 0.000 0.510 73 Q N 0.206 119.960 119.800 -0.077 0.000 2.246 73 Q HA 0.338 4.678 4.340 0.000 0.000 0.222 73 Q C 0.040 175.862 176.000 -0.297 0.000 0.851 73 Q CA 0.373 56.094 55.803 -0.138 0.000 0.945 73 Q CB 0.702 29.382 28.738 -0.096 0.000 1.122 73 Q HN 0.563 nan 8.270 nan 0.000 0.508 74 S N 0.689 116.109 115.700 -0.466 0.000 3.749 74 S HA -0.157 4.313 4.470 0.000 0.000 0.348 74 S C -0.013 173.799 174.600 -1.313 0.000 1.045 74 S CA 0.402 57.978 58.200 -1.039 0.000 1.051 74 S CB -1.647 61.241 63.200 -0.520 0.000 0.898 74 S HN 0.351 nan 8.310 nan 0.000 0.472 75 I N 0.748 120.658 120.570 -1.100 0.000 2.509 75 I HA 0.626 4.796 4.170 0.000 0.000 0.293 75 I C -0.235 175.541 176.117 -0.567 0.000 1.020 75 I CA -0.912 59.936 61.300 -0.753 0.000 1.088 75 I CB 1.761 39.433 38.000 -0.547 0.000 1.267 75 I HN 0.183 nan 8.210 nan 0.000 0.430 76 L N 6.576 127.608 121.223 -0.320 0.000 2.334 76 L HA 0.598 4.938 4.340 0.000 0.000 0.276 76 L C -1.527 175.326 176.870 -0.028 0.000 1.014 76 L CA -0.073 54.811 54.840 0.073 0.000 0.815 76 L CB 1.290 43.486 42.059 0.228 0.000 1.268 76 L HN 0.328 nan 8.230 nan 0.000 0.428 77 Y N 4.047 124.597 120.300 0.417 0.000 2.602 77 Y HA 0.739 5.289 4.550 0.000 0.000 0.342 77 Y C -0.989 175.071 175.900 0.266 0.000 1.029 77 Y CA -0.870 57.426 58.100 0.327 0.000 1.080 77 Y CB 2.012 40.548 38.460 0.126 0.000 1.284 77 Y HN 0.500 nan 8.280 nan 0.000 0.485 78 L N 2.529 123.764 121.223 0.020 0.000 2.504 78 L HA 0.475 4.815 4.340 0.000 0.000 0.265 78 L C -1.365 175.276 176.870 -0.382 0.000 0.975 78 L CA -0.608 53.969 54.840 -0.439 0.000 0.864 78 L CB 1.557 42.775 42.059 -1.402 0.000 1.212 78 L HN 0.660 nan 8.230 nan 0.000 0.416 79 Q N 4.838 124.486 119.800 -0.253 0.000 2.278 79 Q HA 0.705 5.045 4.340 0.000 0.000 0.257 79 Q C -1.440 174.333 176.000 -0.379 0.000 0.928 79 Q CA 0.170 55.816 55.803 -0.261 0.000 0.932 79 Q CB 1.283 29.931 28.738 -0.149 0.000 1.221 79 Q HN 0.709 nan 8.270 nan 0.000 0.434 80 M N 3.769 123.083 119.600 -0.478 0.000 2.311 80 M HA 0.476 4.956 4.480 0.000 0.000 0.325 80 M C -0.830 175.330 176.300 -0.233 0.000 1.061 80 M CA -0.656 54.292 55.300 -0.586 0.000 0.957 80 M CB 1.788 33.758 32.600 -1.050 0.000 1.646 80 M HN 0.464 nan 8.290 nan 0.000 0.434 81 N N 5.402 124.072 118.700 -0.050 0.000 2.851 81 N HA 0.595 5.335 4.740 0.000 0.000 0.248 81 N C -1.559 173.982 175.510 0.052 0.000 1.221 81 N CA -0.048 52.994 53.050 -0.014 0.000 0.847 81 N CB 1.254 39.733 38.487 -0.013 0.000 1.150 81 N HN 0.594 nan 8.380 nan 0.000 0.507 82 L N 0.873 122.136 121.223 0.066 0.000 2.466 82 L HA 0.554 4.894 4.340 0.000 0.000 0.258 82 L C -0.266 176.651 176.870 0.078 0.000 0.973 82 L CA -0.769 54.130 54.840 0.099 0.000 0.826 82 L CB 2.633 44.725 42.059 0.054 0.000 1.372 82 L HN 0.105 nan 8.230 nan 0.000 0.409 83 R N -0.197 120.360 120.500 0.096 0.000 2.888 83 R HA 0.494 4.834 4.340 0.000 0.000 0.266 83 R C 0.421 176.773 176.300 0.086 0.000 1.020 83 R CA -0.809 55.334 56.100 0.071 0.000 0.963 83 R CB 1.728 32.058 30.300 0.051 0.000 1.197 83 R HN 0.524 nan 8.270 nan 0.000 0.481 84 T N 1.418 116.016 114.554 0.073 0.000 2.665 84 T HA -0.189 4.161 4.350 0.000 0.000 0.268 84 T C 1.367 176.124 174.700 0.096 0.000 1.035 84 T CA 1.956 64.106 62.100 0.084 0.000 1.151 84 T CB -0.150 68.758 68.868 0.067 0.000 0.862 84 T HN 0.690 nan 8.240 nan 0.000 0.438 85 E N 1.353 121.602 120.200 0.081 0.000 2.515 85 E HA -0.140 4.210 4.350 0.000 0.000 0.201 85 E C 0.740 177.408 176.600 0.113 0.000 1.071 85 E CA 0.800 57.249 56.400 0.082 0.000 0.880 85 E CB -0.248 29.484 29.700 0.054 0.000 0.828 85 E HN 0.434 nan 8.360 nan 0.000 0.540 86 D N 1.115 121.607 120.400 0.153 0.000 2.349 86 D HA 0.034 4.674 4.640 0.000 0.000 0.215 86 D C -0.087 176.398 176.300 0.309 0.000 1.016 86 D CA 0.216 54.373 54.000 0.261 0.000 0.870 86 D CB 0.219 41.206 40.800 0.310 0.000 0.917 86 D HN -0.013 nan 8.370 nan 0.000 0.524 87 S N 0.656 116.482 115.700 0.211 0.000 2.498 87 S HA 0.486 4.956 4.470 0.000 0.000 0.281 87 S C 0.321 175.040 174.600 0.198 0.000 1.265 87 S CA -0.263 58.058 58.200 0.202 0.000 1.071 87 S CB 1.111 64.402 63.200 0.151 0.000 0.894 87 S HN 0.344 nan 8.310 nan 0.000 0.491 88 A N 3.203 126.173 122.820 0.250 0.000 2.456 88 A HA 0.629 4.949 4.320 0.000 0.000 0.294 88 A C -0.703 176.967 177.584 0.142 0.000 1.057 88 A CA -0.957 51.151 52.037 0.119 0.000 0.623 88 A CB 0.425 19.401 19.000 -0.039 0.000 1.338 88 A HN 0.491 nan 8.150 nan 0.000 0.464 89 T N 1.357 115.905 114.554 -0.009 0.000 2.771 89 T HA 0.561 4.911 4.350 0.000 0.000 0.291 89 T C -1.280 173.299 174.700 -0.201 0.000 0.954 89 T CA 0.555 62.607 62.100 -0.081 0.000 1.045 89 T CB -0.102 68.632 68.868 -0.223 0.000 0.917 89 T HN 0.322 nan 8.240 nan 0.000 0.484 90 Y N 2.622 122.850 120.300 -0.119 0.000 2.335 90 Y HA 0.437 4.987 4.550 0.000 0.000 0.339 90 Y C -0.282 175.692 175.900 0.124 0.000 0.987 90 Y CA -1.046 57.105 58.100 0.085 0.000 1.140 90 Y CB 0.608 39.139 38.460 0.117 0.000 1.173 90 Y HN 0.569 nan 8.280 nan 0.000 0.486 91 Y N 1.549 122.127 120.300 0.465 0.000 2.387 91 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 91 Y C -0.006 175.966 175.900 0.120 0.000 1.067 91 Y CA -1.046 57.258 58.100 0.339 0.000 1.114 91 Y CB 1.441 40.145 38.460 0.406 0.000 1.208 91 Y HN 0.597 nan 8.280 nan 0.000 0.458 92 c N 5.373 123.954 118.600 -0.030 0.000 2.319 92 c HA 0.900 5.470 4.570 0.000 0.000 0.335 92 c C -0.446 173.447 174.090 -0.328 0.000 1.274 92 c CA -0.437 55.549 56.329 -0.573 0.000 1.806 92 c CB -1.142 41.008 42.510 -0.601 0.000 2.329 92 c HN 0.727 nan 8.230 nan 0.000 0.524 93 V N 4.535 124.192 119.914 -0.427 0.000 2.971 93 V HA 0.639 4.759 4.120 0.000 0.000 0.309 93 V C -0.560 175.335 176.094 -0.332 0.000 1.130 93 V CA -0.953 61.055 62.300 -0.486 0.000 0.964 93 V CB 1.513 32.787 31.823 -0.915 0.000 1.029 93 V HN 1.033 nan 8.190 nan 0.000 0.427 94 R N 1.958 122.274 120.500 -0.307 0.000 2.298 94 R HA 0.334 4.674 4.340 0.000 0.000 0.310 94 R C -0.741 175.431 176.300 -0.213 0.000 1.068 94 R CA -0.260 55.709 56.100 -0.218 0.000 0.957 94 R CB 0.799 30.913 30.300 -0.310 0.000 1.003 94 R HN 0.949 nan 8.270 nan 0.000 0.454 95 D N 3.894 124.208 120.400 -0.144 0.000 2.499 95 D HA 0.020 4.660 4.640 0.000 0.000 0.225 95 D C -0.797 175.397 176.300 -0.178 0.000 1.124 95 D CA -0.278 53.631 54.000 -0.151 0.000 0.938 95 D CB 0.225 40.966 40.800 -0.098 0.000 1.014 95 D HN 0.464 nan 8.370 nan 0.000 0.517 96 N N 1.496 120.091 118.700 -0.174 0.000 2.440 96 N HA 0.013 4.753 4.740 0.000 0.000 0.265 96 N C 0.868 176.243 175.510 -0.225 0.000 1.239 96 N CA 0.331 53.279 53.050 -0.170 0.000 0.909 96 N CB 1.099 39.504 38.487 -0.136 0.000 1.066 96 N HN 0.460 nan 8.380 nan 0.000 0.474 97 G N 1.648 110.282 108.800 -0.276 0.000 3.192 97 G HA2 -0.006 3.954 3.960 0.000 0.000 0.239 97 G HA3 -0.006 3.954 3.960 0.000 0.000 0.239 97 G C 0.136 174.894 174.900 -0.237 0.000 1.084 97 G CA -0.204 44.686 45.100 -0.349 0.000 0.784 97 G HN 0.514 nan 8.290 nan 0.000 0.540 98 S N 1.759 117.359 115.700 -0.167 0.000 2.558 98 S HA 0.125 4.595 4.470 0.000 0.000 0.291 98 S C 0.931 175.467 174.600 -0.107 0.000 1.306 98 S CA 0.359 58.489 58.200 -0.117 0.000 1.056 98 S CB 0.795 63.945 63.200 -0.083 0.000 0.836 98 S HN 0.522 nan 8.310 nan 0.000 0.504 99 D N -0.480 119.866 120.400 -0.089 0.000 3.896 99 D HA -0.277 4.363 4.640 0.000 0.000 0.222 99 D C 0.398 176.646 176.300 -0.087 0.000 1.591 99 D CA 1.995 55.950 54.000 -0.076 0.000 2.232 99 D CB -0.850 39.913 40.800 -0.061 0.000 1.292 99 D HN 0.884 nan 8.370 nan 0.000 0.461 100 V N -1.067 118.837 119.914 -0.016 0.000 2.938 100 V HA 0.074 4.194 4.120 0.000 0.000 0.428 100 V C -1.769 174.333 176.094 0.013 0.000 0.686 100 V CA -0.423 61.889 62.300 0.020 0.000 1.959 100 V CB -0.672 31.061 31.823 -0.149 0.000 2.454 100 V HN 0.293 nan 8.190 nan 0.000 0.486 101 W N 4.847 126.099 121.300 -0.081 0.000 2.706 101 W HA 0.844 5.504 4.660 0.000 0.000 0.346 101 W C 0.761 177.286 176.519 0.010 0.000 1.071 101 W CA 0.110 57.428 57.345 -0.046 0.000 1.206 101 W CB 1.900 31.306 29.460 -0.091 0.000 1.413 101 W HN 1.042 nan 8.180 nan 0.000 0.542 102 G N 0.153 109.136 108.800 0.304 0.000 2.588 102 G HA2 0.468 4.428 3.960 0.000 0.000 0.281 102 G HA3 0.468 4.428 3.960 0.000 0.000 0.281 102 G C 0.453 175.567 174.900 0.356 0.000 1.236 102 G CA -0.133 45.115 45.100 0.246 0.000 0.969 102 G HN 0.687 nan 8.290 nan 0.000 0.504 103 A N -1.424 121.545 122.820 0.250 0.000 2.169 103 A HA 0.545 4.865 4.320 0.000 0.000 0.212 103 A C 1.458 179.188 177.584 0.242 0.000 1.153 103 A CA 1.385 53.569 52.037 0.245 0.000 0.756 103 A CB -0.883 18.197 19.000 0.132 0.000 0.813 103 A HN 2.540 nan 8.150 nan 0.000 0.471 104 G N -2.135 106.771 108.800 0.176 0.000 2.712 104 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 104 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 104 G C -0.302 174.576 174.900 -0.037 0.000 1.321 104 G CA -0.143 44.883 45.100 -0.123 0.000 0.813 104 G HN 1.074 nan 8.290 nan 0.000 0.599 105 T N -0.451 114.101 114.554 -0.003 0.000 2.886 105 T HA 0.686 5.036 4.350 0.000 0.000 0.292 105 T C 0.170 174.897 174.700 0.045 0.000 1.012 105 T CA 0.679 62.801 62.100 0.036 0.000 0.982 105 T CB 1.734 70.649 68.868 0.078 0.000 1.018 105 T HN 1.431 nan 8.240 nan 0.000 0.451 106 T N 3.656 118.220 114.554 0.016 0.000 2.806 106 T HA 0.612 4.962 4.350 0.000 0.000 0.290 106 T C -0.696 174.022 174.700 0.030 0.000 0.966 106 T CA -0.404 61.719 62.100 0.038 0.000 1.060 106 T CB 0.237 69.103 68.868 -0.003 0.000 0.927 106 T HN 0.443 nan 8.240 nan 0.000 0.485 107 V N 5.510 125.480 119.914 0.094 0.000 2.417 107 V HA 0.514 4.634 4.120 0.000 0.000 0.291 107 V C 0.211 176.344 176.094 0.065 0.000 1.024 107 V CA -0.692 61.617 62.300 0.015 0.000 0.861 107 V CB 2.015 33.767 31.823 -0.119 0.000 0.985 107 V HN 1.012 nan 8.190 nan 0.000 0.436 108 T N 4.235 118.804 114.554 0.025 0.000 2.809 108 T HA 0.499 4.849 4.350 0.000 0.000 0.284 108 T C -0.488 174.264 174.700 0.087 0.000 0.992 108 T CA -0.363 61.772 62.100 0.058 0.000 0.957 108 T CB 1.537 70.400 68.868 -0.007 0.000 0.942 108 T HN 0.321 nan 8.240 nan 0.000 0.439 109 V N 3.387 123.371 119.914 0.117 0.000 2.311 109 V HA 0.755 4.875 4.120 0.000 0.000 0.275 109 V C 0.072 176.254 176.094 0.146 0.000 1.022 109 V CA -0.339 62.027 62.300 0.110 0.000 0.830 109 V CB 0.970 32.850 31.823 0.094 0.000 1.012 109 V HN 0.918 nan 8.190 nan 0.000 0.452 110 S N 2.907 118.707 115.700 0.167 0.000 2.588 110 S HA 0.425 4.895 4.470 0.000 0.000 0.269 110 S C 0.700 175.356 174.600 0.094 0.000 1.157 110 S CA -0.127 58.171 58.200 0.163 0.000 0.824 110 S CB 2.329 65.727 63.200 0.329 0.000 1.126 110 S HN 0.499 nan 8.310 nan 0.000 0.464 111 S N 1.168 116.877 115.700 0.015 0.000 2.501 111 S HA 0.341 4.811 4.470 0.000 0.000 0.220 111 S C 0.946 175.500 174.600 -0.076 0.000 0.997 111 S CA 0.398 58.586 58.200 -0.021 0.000 0.919 111 S CB -0.241 62.938 63.200 -0.035 0.000 0.778 111 S HN 0.938 nan 8.310 nan 0.000 0.523 112 A N 1.768 124.472 122.820 -0.193 0.000 2.386 112 A HA 0.493 4.813 4.320 0.000 0.000 0.246 112 A C 0.280 177.765 177.584 -0.165 0.000 1.089 112 A CA -0.000 51.806 52.037 -0.384 0.000 0.790 112 A CB 0.207 18.561 19.000 -1.076 0.000 1.042 112 A HN 0.190 nan 8.150 nan 0.000 0.497 113 K N -0.290 120.044 120.400 -0.110 0.000 2.185 113 K HA 0.512 4.832 4.320 0.000 0.000 0.240 113 K C 0.259 177.003 176.600 0.241 0.000 0.983 113 K CA 0.129 56.462 56.287 0.076 0.000 0.873 113 K CB 1.177 33.700 32.500 0.038 0.000 1.118 113 K HN 0.811 nan 8.250 nan 0.000 0.441 114 T N -0.309 114.407 114.554 0.269 0.000 2.916 114 T HA 0.354 4.704 4.350 0.000 0.000 0.303 114 T C -0.459 174.401 174.700 0.267 0.000 1.025 114 T CA -0.123 62.172 62.100 0.324 0.000 1.142 114 T CB 0.159 69.148 68.868 0.200 0.000 0.947 114 T HN 0.435 nan 8.240 nan 0.000 0.544 115 T N 6.377 121.137 114.554 0.343 0.000 2.991 115 T HA 0.510 4.860 4.350 0.000 0.000 0.303 115 T C -2.818 172.050 174.700 0.281 0.000 1.015 115 T CA -1.045 61.205 62.100 0.250 0.000 1.007 115 T CB 2.029 71.011 68.868 0.191 0.000 1.034 115 T HN 0.594 nan 8.240 nan 0.000 0.446 116 P HA 0.290 nan 4.420 nan 0.000 0.272 116 P C -2.736 174.598 177.300 0.055 0.000 1.223 116 P CA -1.498 61.711 63.100 0.182 0.000 0.784 116 P CB -0.060 31.719 31.700 0.132 0.000 0.923 117 P HA 0.151 nan 4.420 nan 0.000 0.281 117 P C -0.674 176.555 177.300 -0.119 0.000 1.249 117 P CA -0.311 62.739 63.100 -0.083 0.000 0.810 117 P CB 0.674 32.193 31.700 -0.301 0.000 1.008 118 S N 0.795 116.393 115.700 -0.170 0.000 2.448 118 S HA 0.290 4.760 4.470 0.000 0.000 0.320 118 S C 0.027 174.245 174.600 -0.636 0.000 1.071 118 S CA -0.615 57.353 58.200 -0.387 0.000 1.113 118 S CB 0.425 63.391 63.200 -0.390 0.000 0.972 118 S HN 0.183 nan 8.310 nan 0.000 0.465 119 V N 5.259 124.873 119.914 -0.500 0.000 2.368 119 V HA 0.307 4.427 4.120 0.000 0.000 0.266 119 V C -1.016 174.859 176.094 -0.364 0.000 1.045 119 V CA -0.440 61.631 62.300 -0.381 0.000 0.899 119 V CB -0.421 31.270 31.823 -0.220 0.000 1.006 119 V HN 0.703 nan 8.190 nan 0.000 0.470 120 Y N 6.831 127.145 120.300 0.023 0.000 2.360 120 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 120 Y C -1.914 174.017 175.900 0.052 0.000 1.039 120 Y CA -3.361 54.761 58.100 0.037 0.000 1.109 120 Y CB 1.345 39.831 38.460 0.043 0.000 1.201 120 Y HN 0.420 nan 8.280 nan 0.000 0.458 121 P HA 0.248 nan 4.420 nan 0.000 0.274 121 P C -0.841 176.562 177.300 0.171 0.000 1.231 121 P CA -0.181 63.028 63.100 0.181 0.000 0.790 121 P CB 1.566 33.367 31.700 0.168 0.000 0.951 122 L N 1.242 122.560 121.223 0.159 0.000 2.481 122 L HA 0.489 4.829 4.340 0.000 0.000 0.255 122 L C 0.215 177.122 176.870 0.062 0.000 1.192 122 L CA -0.577 54.332 54.840 0.114 0.000 0.924 122 L CB 1.117 43.248 42.059 0.120 0.000 1.179 122 L HN 0.370 nan 8.230 nan 0.000 0.491 123 A N 2.936 125.802 122.820 0.076 0.000 2.282 123 A HA 0.932 5.252 4.320 0.000 0.000 0.319 123 A C -1.906 175.718 177.584 0.066 0.000 1.121 123 A CA -0.987 51.083 52.037 0.054 0.000 0.836 123 A CB 0.321 19.455 19.000 0.223 0.000 1.146 123 A HN 0.450 nan 8.150 nan 0.000 0.494 132 S N -0.785 114.925 115.700 0.017 0.000 2.474 132 S HA 0.115 4.585 4.470 0.000 0.000 0.235 132 S C 0.862 175.471 174.600 0.016 0.000 0.997 132 S CA 0.574 58.784 58.200 0.016 0.000 0.949 132 S CB 0.392 63.598 63.200 0.010 0.000 0.766 132 S HN 0.350 nan 8.310 nan 0.000 0.517 133 M N 0.755 120.362 119.600 0.011 0.000 2.572 133 M HA 0.599 5.079 4.480 0.000 0.000 0.299 133 M C -1.470 174.827 176.300 -0.004 0.000 1.205 133 M CA -0.701 54.599 55.300 -0.000 0.000 0.876 133 M CB 2.652 35.241 32.600 -0.018 0.000 1.728 133 M HN 0.002 nan 8.290 nan 0.000 0.458 134 V N 1.107 121.005 119.914 -0.025 0.000 2.680 134 V HA 0.659 4.779 4.120 0.000 0.000 0.309 134 V C -0.890 175.112 176.094 -0.153 0.000 1.052 134 V CA -0.083 62.184 62.300 -0.056 0.000 0.908 134 V CB 2.389 34.209 31.823 -0.007 0.000 1.001 134 V HN 0.913 nan 8.190 nan 0.000 0.431 135 T N 8.042 122.502 114.554 -0.156 0.000 2.758 135 T HA 0.622 4.972 4.350 0.000 0.000 0.285 135 T C -0.441 174.103 174.700 -0.260 0.000 0.981 135 T CA -0.152 61.833 62.100 -0.191 0.000 0.965 135 T CB 0.759 69.571 68.868 -0.093 0.000 0.927 135 T HN 0.537 nan 8.240 nan 0.000 0.448 136 L N 2.078 123.076 121.223 -0.374 0.000 2.322 136 L HA 0.906 5.246 4.340 0.000 0.000 0.269 136 L C 0.750 177.488 176.870 -0.221 0.000 1.012 136 L CA -0.925 53.687 54.840 -0.381 0.000 0.815 136 L CB 1.906 43.602 42.059 -0.606 0.000 1.295 136 L HN 0.750 nan 8.230 nan 0.000 0.438 137 G N -0.647 108.152 108.800 -0.002 0.000 2.818 137 G HA2 0.601 4.562 3.960 0.000 0.000 0.286 137 G HA3 0.601 4.562 3.960 0.000 0.000 0.286 137 G C -2.052 173.089 174.900 0.402 0.000 1.364 137 G CA -0.424 44.799 45.100 0.206 0.000 0.938 137 G HN 0.633 nan 8.290 nan 0.000 0.490 138 c N 0.246 119.075 118.600 0.381 0.000 2.716 138 c HA 0.596 5.166 4.570 0.000 0.000 0.366 138 c C -1.226 172.971 174.090 0.178 0.000 1.073 138 c CA -0.751 55.721 56.329 0.240 0.000 1.260 138 c CB 0.221 42.781 42.510 0.084 0.000 1.755 138 c HN 0.803 nan 8.230 nan 0.000 0.475 139 L N 7.201 128.520 121.223 0.160 0.000 2.265 139 L HA 0.704 5.044 4.340 0.000 0.000 0.289 139 L C -0.572 176.350 176.870 0.087 0.000 1.033 139 L CA 0.163 55.103 54.840 0.166 0.000 0.814 139 L CB 1.370 43.575 42.059 0.242 0.000 1.203 139 L HN 0.513 nan 8.230 nan 0.000 0.423 140 V N 5.940 125.899 119.914 0.076 0.000 2.277 140 V HA 0.415 4.535 4.120 0.000 0.000 0.269 140 V C 0.164 176.354 176.094 0.160 0.000 1.036 140 V CA -0.602 61.706 62.300 0.014 0.000 0.821 140 V CB 0.580 32.370 31.823 -0.055 0.000 1.052 140 V HN 0.744 nan 8.190 nan 0.000 0.462 141 K N 2.986 123.451 120.400 0.109 0.000 2.208 141 K HA 0.653 4.973 4.320 0.000 0.000 0.247 141 K C 0.774 177.479 176.600 0.174 0.000 0.953 141 K CA 0.038 56.434 56.287 0.182 0.000 0.837 141 K CB 1.681 34.315 32.500 0.224 0.000 1.131 141 K HN 0.852 nan 8.250 nan 0.000 0.431 142 G N 3.049 111.931 108.800 0.137 0.000 2.350 142 G HA2 -0.267 3.693 3.960 0.000 0.000 0.298 142 G HA3 -0.267 3.693 3.960 0.000 0.000 0.298 142 G C -0.823 174.157 174.900 0.132 0.000 1.037 142 G CA 1.101 46.253 45.100 0.087 0.000 1.074 142 G HN 0.610 nan 8.290 nan 0.000 0.511 143 Y N -2.045 118.295 120.300 0.066 0.000 2.598 143 Y HA 0.893 5.443 4.550 0.000 0.000 0.340 143 Y C -0.608 175.457 175.900 0.275 0.000 1.038 143 Y CA -3.261 54.855 58.100 0.026 0.000 1.100 143 Y CB 1.556 39.840 38.460 -0.293 0.000 1.281 143 Y HN 0.463 nan 8.280 nan 0.000 0.488 144 F N 2.900 122.994 119.950 0.241 0.000 2.669 144 F HA 0.601 5.128 4.527 0.000 0.000 0.315 144 F C -3.034 173.016 175.800 0.416 0.000 1.109 144 F CA -1.809 56.366 58.000 0.291 0.000 1.028 144 F CB 2.347 41.425 39.000 0.129 0.000 1.287 144 F HN 0.476 nan 8.300 nan 0.000 0.452 145 P HA 0.278 nan 4.420 nan 0.000 0.325 145 P C -0.988 176.268 177.300 -0.075 0.000 1.298 145 P CA -0.271 62.332 63.100 -0.828 0.000 0.771 145 P CB 1.346 32.479 31.700 -0.945 0.000 1.389 146 E N 0.155 120.193 120.200 -0.270 0.000 2.392 146 E HA 0.272 4.622 4.350 0.000 0.000 0.259 146 E C -1.772 174.796 176.600 -0.053 0.000 1.108 146 E CA -0.951 55.352 56.400 -0.160 0.000 0.916 146 E CB -0.031 29.429 29.700 -0.400 0.000 0.989 146 E HN 0.432 nan 8.360 nan 0.000 0.432 147 P HA 0.369 nan 4.420 nan 0.000 0.295 147 P C -1.067 176.258 177.300 0.042 0.000 1.303 147 P CA -0.624 62.478 63.100 0.003 0.000 0.907 147 P CB 1.549 33.228 31.700 -0.035 0.000 1.322 148 V N -3.413 116.462 119.914 -0.066 0.000 2.823 148 V HA 0.837 4.957 4.120 0.000 0.000 0.312 148 V C -0.309 175.715 176.094 -0.116 0.000 1.072 148 V CA -0.754 61.452 62.300 -0.156 0.000 0.937 148 V CB 1.211 32.741 31.823 -0.488 0.000 1.013 148 V HN 0.760 nan 8.190 nan 0.000 0.430 149 T N 0.450 114.939 114.554 -0.107 0.000 2.792 149 T HA 0.788 5.138 4.350 0.000 0.000 0.280 149 T C -0.607 174.020 174.700 -0.122 0.000 0.990 149 T CA -0.621 61.426 62.100 -0.089 0.000 0.960 149 T CB 1.241 70.071 68.868 -0.065 0.000 0.939 149 T HN 0.862 nan 8.240 nan 0.000 0.439 150 V N 4.149 123.991 119.914 -0.119 0.000 2.555 150 V HA 0.821 4.941 4.120 0.000 0.000 0.302 150 V C 0.539 176.530 176.094 -0.172 0.000 1.038 150 V CA -0.582 61.609 62.300 -0.181 0.000 0.887 150 V CB 1.686 33.410 31.823 -0.166 0.000 0.991 150 V HN 1.285 nan 8.190 nan 0.000 0.434 151 T N 0.006 114.393 114.554 -0.279 0.000 2.838 151 T HA 0.716 5.066 4.350 0.000 0.000 0.292 151 T C -1.654 172.798 174.700 -0.413 0.000 1.113 151 T CA -0.779 61.206 62.100 -0.191 0.000 1.008 151 T CB 1.865 70.681 68.868 -0.086 0.000 1.259 151 T HN 0.447 nan 8.240 nan 0.000 0.520 152 W N 0.662 121.944 121.300 -0.029 0.000 2.619 152 W HA 0.594 5.255 4.660 0.000 0.000 0.327 152 W C 0.140 176.651 176.519 -0.013 0.000 1.027 152 W CA -0.409 56.922 57.345 -0.024 0.000 1.233 152 W CB 0.692 30.130 29.460 -0.036 0.000 1.370 152 W HN 1.011 nan 8.180 nan 0.000 0.453 153 N N 2.807 121.608 118.700 0.169 0.000 2.727 153 N HA -0.245 4.495 4.740 0.000 0.000 0.251 153 N C 0.138 175.686 175.510 0.063 0.000 1.040 153 N CA 0.717 53.835 53.050 0.114 0.000 0.712 153 N CB -0.902 37.666 38.487 0.136 0.000 0.912 153 N HN 0.535 nan 8.380 nan 0.000 0.545 154 S N -2.161 113.552 115.700 0.022 0.000 3.533 154 S HA -0.220 4.250 4.470 0.000 0.000 0.347 154 S C 1.434 176.043 174.600 0.015 0.000 1.101 154 S CA 1.747 59.949 58.200 0.004 0.000 1.009 154 S CB -1.534 61.669 63.200 0.006 0.000 0.916 154 S HN 1.306 nan 8.310 nan 0.000 0.496 155 G N -0.522 108.298 108.800 0.034 0.000 2.194 155 G HA2 -0.326 3.634 3.960 0.000 0.000 0.236 155 G HA3 -0.326 3.634 3.960 0.000 0.000 0.236 155 G C 0.945 175.874 174.900 0.049 0.000 0.987 155 G CA 0.996 46.119 45.100 0.039 0.000 0.635 155 G HN 1.055 nan 8.290 nan 0.000 0.520 156 S N -0.536 115.198 115.700 0.056 0.000 2.359 156 S HA 0.122 4.592 4.470 0.000 0.000 0.224 156 S C 1.321 175.953 174.600 0.053 0.000 1.035 156 S CA 1.092 59.322 58.200 0.050 0.000 1.018 156 S CB -0.206 63.027 63.200 0.055 0.000 0.876 156 S HN 0.512 nan 8.310 nan 0.000 0.448 157 L N 2.254 123.528 121.223 0.086 0.000 2.295 157 L HA 0.236 4.576 4.340 0.000 0.000 0.288 157 L C 1.002 177.908 176.870 0.060 0.000 1.079 157 L CA -0.194 54.684 54.840 0.063 0.000 0.830 157 L CB 1.298 43.407 42.059 0.083 0.000 1.200 157 L HN 0.424 nan 8.230 nan 0.000 0.438 158 S N -0.691 115.014 115.700 0.009 0.000 2.575 158 S HA 0.151 4.621 4.470 0.000 0.000 0.230 158 S C 0.762 175.329 174.600 -0.055 0.000 1.062 158 S CA -0.389 57.809 58.200 -0.003 0.000 0.913 158 S CB 0.485 63.685 63.200 -0.001 0.000 0.837 158 S HN 0.429 nan 8.310 nan 0.000 0.487 159 S N 1.063 116.719 115.700 -0.073 0.000 2.610 159 S HA 0.582 5.052 4.470 0.000 0.000 0.273 159 S C 1.054 175.552 174.600 -0.170 0.000 1.274 159 S CA 0.127 58.263 58.200 -0.106 0.000 1.023 159 S CB 0.802 63.956 63.200 -0.077 0.000 0.962 159 S HN 1.203 nan 8.310 nan 0.000 0.523 160 G N 0.757 109.428 108.800 -0.214 0.000 2.179 160 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 160 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 160 G C -0.092 174.550 174.900 -0.430 0.000 1.010 160 G CA 0.143 45.070 45.100 -0.289 0.000 0.736 160 G HN 0.639 nan 8.290 nan 0.000 0.513 161 V N 1.492 121.138 119.914 -0.447 0.000 2.483 161 V HA 0.645 4.766 4.120 0.000 0.000 0.295 161 V C -0.119 175.653 176.094 -0.537 0.000 1.035 161 V CA -0.920 61.136 62.300 -0.406 0.000 0.896 161 V CB 1.774 33.502 31.823 -0.158 0.000 0.986 161 V HN 0.368 nan 8.190 nan 0.000 0.447 162 H N 1.960 120.942 119.070 -0.147 0.000 2.906 162 H HA 0.394 4.950 4.556 0.000 0.000 0.324 162 H C -0.642 174.452 175.328 -0.390 0.000 0.973 162 H CA -0.424 55.422 56.048 -0.336 0.000 1.321 162 H CB 1.933 31.425 29.762 -0.450 0.000 1.535 162 H HN 0.526 nan 8.280 nan 0.000 0.518 163 T N 5.107 119.532 114.554 -0.216 0.000 2.788 163 T HA 0.297 4.647 4.350 0.000 0.000 0.296 163 T C 0.287 174.865 174.700 -0.204 0.000 1.009 163 T CA -0.511 61.533 62.100 -0.095 0.000 0.949 163 T CB -0.064 68.815 68.868 0.017 0.000 0.946 163 T HN 0.163 nan 8.240 nan 0.000 0.453 164 F N 3.757 123.776 119.950 0.115 0.000 2.418 164 F HA 0.364 4.891 4.527 0.000 0.000 0.341 164 F C -1.666 174.183 175.800 0.082 0.000 1.120 164 F CA -2.396 55.657 58.000 0.089 0.000 1.232 164 F CB -0.103 38.946 39.000 0.082 0.000 1.175 164 F HN 0.321 nan 8.300 nan 0.000 0.569 165 P HA 0.131 nan 4.420 nan 0.000 0.268 165 P C -0.829 176.584 177.300 0.188 0.000 1.205 165 P CA -0.167 63.029 63.100 0.160 0.000 0.771 165 P CB 0.504 32.285 31.700 0.134 0.000 0.858 166 A N 3.062 125.977 122.820 0.159 0.000 2.445 166 A HA 0.356 4.676 4.320 0.000 0.000 0.242 166 A C -0.166 177.571 177.584 0.255 0.000 1.075 166 A CA -0.053 52.111 52.037 0.211 0.000 0.777 166 A CB 0.108 19.201 19.000 0.156 0.000 1.013 166 A HN 0.386 nan 8.150 nan 0.000 0.493 167 V N 2.713 122.785 119.914 0.263 0.000 2.555 167 V HA 0.331 4.451 4.120 0.000 0.000 0.302 167 V C -0.368 175.816 176.094 0.150 0.000 1.038 167 V CA -0.598 61.821 62.300 0.199 0.000 0.887 167 V CB 1.463 33.350 31.823 0.106 0.000 0.991 167 V HN 0.806 nan 8.190 nan 0.000 0.434 168 L N 4.530 125.770 121.223 0.028 0.000 2.281 168 L HA 0.576 4.916 4.340 0.000 0.000 0.285 168 L C -0.232 176.534 176.870 -0.173 0.000 1.074 168 L CA 0.303 54.964 54.840 -0.298 0.000 0.817 168 L CB 1.052 42.895 42.059 -0.361 0.000 1.168 168 L HN 0.805 nan 8.230 nan 0.000 0.434 169 Q N 3.446 123.131 119.800 -0.191 0.000 2.397 169 Q HA 0.450 4.790 4.340 0.000 0.000 0.260 169 Q C -0.445 175.473 176.000 -0.137 0.000 1.002 169 Q CA -0.083 55.648 55.803 -0.119 0.000 0.716 169 Q CB 1.028 29.726 28.738 -0.067 0.000 1.258 169 Q HN 0.674 nan 8.270 nan 0.000 0.477 170 S N 4.641 120.260 115.700 -0.136 0.000 3.667 170 S HA -0.142 4.328 4.470 0.000 0.000 0.405 170 S C -0.398 174.083 174.600 -0.197 0.000 0.913 170 S CA 0.898 59.015 58.200 -0.137 0.000 1.288 170 S CB -1.274 61.868 63.200 -0.097 0.000 0.905 170 S HN 0.922 nan 8.310 nan 0.000 0.550 171 D N -1.310 118.925 120.400 -0.275 0.000 3.059 171 D HA -0.209 4.431 4.640 0.000 0.000 0.220 171 D C -0.130 175.912 176.300 -0.430 0.000 1.169 171 D CA 1.581 55.317 54.000 -0.440 0.000 0.902 171 D CB -0.938 39.604 40.800 -0.429 0.000 1.116 171 D HN 0.653 nan 8.370 nan 0.000 0.417 172 L N 0.117 121.158 121.223 -0.303 0.000 2.436 172 L HA 0.395 4.735 4.340 0.000 0.000 0.268 172 L C -0.299 176.389 176.870 -0.303 0.000 0.974 172 L CA -0.960 53.755 54.840 -0.208 0.000 0.826 172 L CB 1.542 43.535 42.059 -0.111 0.000 1.291 172 L HN -0.224 nan 8.230 nan 0.000 0.406 173 Y N 0.931 121.044 120.300 -0.311 0.000 2.320 173 Y HA 0.507 5.057 4.550 0.000 0.000 0.324 173 Y C 0.466 176.121 175.900 -0.409 0.000 1.190 173 Y CA -0.142 57.667 58.100 -0.486 0.000 1.215 173 Y CB 1.962 39.843 38.460 -0.963 0.000 1.221 173 Y HN 0.381 nan 8.280 nan 0.000 0.486 174 T N 4.851 119.451 114.554 0.077 0.000 2.971 174 T HA 0.643 4.993 4.350 0.000 0.000 0.304 174 T C -1.449 173.394 174.700 0.238 0.000 1.038 174 T CA -0.680 61.527 62.100 0.179 0.000 1.007 174 T CB 1.029 69.966 68.868 0.115 0.000 1.055 174 T HN 0.475 nan 8.240 nan 0.000 0.451 175 L N 0.393 121.787 121.223 0.285 0.000 2.491 175 L HA 1.051 5.391 4.340 0.000 0.000 0.254 175 L C -0.564 176.440 176.870 0.222 0.000 1.048 175 L CA -0.927 54.064 54.840 0.253 0.000 0.855 175 L CB 1.603 43.825 42.059 0.272 0.000 1.466 175 L HN 0.667 nan 8.230 nan 0.000 0.409 176 S N -0.767 115.095 115.700 0.270 0.000 2.618 176 S HA 0.905 5.375 4.470 0.000 0.000 0.277 176 S C -0.842 174.016 174.600 0.429 0.000 1.138 176 S CA -0.368 58.003 58.200 0.285 0.000 0.844 176 S CB 1.398 64.727 63.200 0.214 0.000 1.127 176 S HN 1.175 nan 8.310 nan 0.000 0.474 177 S N 0.680 116.625 115.700 0.409 0.000 2.575 177 S HA 0.759 5.229 4.470 0.000 0.000 0.278 177 S C -0.893 174.019 174.600 0.520 0.000 1.139 177 S CA -0.378 58.100 58.200 0.463 0.000 0.954 177 S CB 1.229 64.686 63.200 0.428 0.000 1.054 177 S HN 1.418 nan 8.310 nan 0.000 0.483 178 S N 2.792 118.709 115.700 0.362 0.000 2.532 178 S HA 0.866 5.336 4.470 0.000 0.000 0.301 178 S C -0.850 173.619 174.600 -0.220 0.000 1.083 178 S CA -0.719 57.557 58.200 0.126 0.000 1.025 178 S CB 1.620 64.953 63.200 0.220 0.000 1.056 178 S HN 1.039 nan 8.310 nan 0.000 0.494 179 V N 1.742 121.313 119.914 -0.572 0.000 2.760 179 V HA 0.729 4.849 4.120 0.000 0.000 0.309 179 V C -1.093 174.696 176.094 -0.508 0.000 1.077 179 V CA -0.130 61.708 62.300 -0.770 0.000 0.910 179 V CB 2.241 33.141 31.823 -1.538 0.000 1.008 179 V HN 1.132 nan 8.190 nan 0.000 0.424 180 T N 6.256 120.593 114.554 -0.361 0.000 2.786 180 T HA 0.700 5.050 4.350 0.000 0.000 0.283 180 T C -0.535 174.038 174.700 -0.211 0.000 0.992 180 T CA -0.285 61.669 62.100 -0.243 0.000 0.954 180 T CB 1.267 70.048 68.868 -0.145 0.000 0.934 180 T HN 1.147 nan 8.240 nan 0.000 0.440 181 V N 1.512 121.317 119.914 -0.180 0.000 3.102 181 V HA 0.799 4.919 4.120 0.000 0.000 0.312 181 V C -3.143 172.924 176.094 -0.044 0.000 1.135 181 V CA -3.458 58.776 62.300 -0.110 0.000 1.022 181 V CB 1.741 33.501 31.823 -0.105 0.000 1.056 181 V HN 0.448 nan 8.190 nan 0.000 0.436 182 P HA 0.152 nan 4.420 nan 0.000 0.265 182 P C 1.036 178.371 177.300 0.059 0.000 1.193 182 P CA 0.599 63.710 63.100 0.017 0.000 0.765 182 P CB 0.875 32.586 31.700 0.018 0.000 0.823 183 S N 1.299 117.039 115.700 0.065 0.000 2.465 183 S HA -0.173 4.297 4.470 0.000 0.000 0.241 183 S C 1.664 176.329 174.600 0.109 0.000 1.000 183 S CA 1.476 59.743 58.200 0.112 0.000 0.964 183 S CB -1.198 62.053 63.200 0.086 0.000 0.763 183 S HN 0.513 nan 8.310 nan 0.000 0.512 184 S N 1.436 117.179 115.700 0.072 0.000 2.522 184 S HA -0.027 4.443 4.470 0.000 0.000 0.227 184 S C 1.594 176.233 174.600 0.064 0.000 0.986 184 S CA 0.769 59.001 58.200 0.053 0.000 0.929 184 S CB -0.926 62.294 63.200 0.034 0.000 0.769 184 S HN 0.780 nan 8.310 nan 0.000 0.529 185 T N -3.676 110.937 114.554 0.099 0.000 3.134 185 T HA 0.371 4.721 4.350 0.000 0.000 0.260 185 T C -0.577 174.254 174.700 0.218 0.000 1.027 185 T CA -0.726 61.443 62.100 0.115 0.000 0.913 185 T CB -0.580 68.344 68.868 0.093 0.000 1.046 185 T HN 0.558 nan 8.240 nan 0.000 0.553 186 W N 1.230 122.529 121.300 -0.002 0.000 3.707 186 W HA 0.463 5.123 4.660 0.000 0.000 0.294 186 W C -2.909 173.613 176.519 0.005 0.000 1.248 186 W CA -1.876 55.471 57.345 0.003 0.000 1.217 186 W CB 1.465 30.923 29.460 -0.003 0.000 1.306 186 W HN -0.166 nan 8.180 nan 0.000 0.532 187 P HA -0.065 nan 4.420 nan 0.000 0.247 187 P C 1.546 178.604 177.300 -0.404 0.000 1.225 187 P CA 1.143 63.556 63.100 -1.146 0.000 0.768 187 P CB 0.405 31.470 31.700 -1.057 0.000 1.020 188 S N 0.092 115.682 115.700 -0.183 0.000 2.427 188 S HA -0.161 4.309 4.470 0.000 0.000 0.231 188 S C 0.966 175.550 174.600 -0.026 0.000 1.045 188 S CA 1.298 59.456 58.200 -0.070 0.000 1.154 188 S CB -0.463 62.731 63.200 -0.010 0.000 1.093 188 S HN 0.091 nan 8.310 nan 0.000 0.422 189 E N 1.810 122.037 120.200 0.046 0.000 2.313 189 E HA 0.278 4.628 4.350 0.000 0.000 0.272 189 E C 0.062 176.750 176.600 0.146 0.000 1.038 189 E CA -0.146 56.304 56.400 0.083 0.000 0.863 189 E CB 1.011 30.770 29.700 0.098 0.000 1.060 189 E HN 0.645 nan 8.360 nan 0.000 0.402 190 T N -1.693 112.940 114.554 0.131 0.000 2.919 190 T HA 0.348 4.698 4.350 0.000 0.000 0.302 190 T C 0.228 175.078 174.700 0.250 0.000 1.031 190 T CA -0.733 61.478 62.100 0.184 0.000 1.127 190 T CB 0.534 69.476 68.868 0.124 0.000 0.952 190 T HN 0.111 nan 8.240 nan 0.000 0.540 191 V N 3.571 123.691 119.914 0.342 0.000 2.407 191 V HA 0.473 4.593 4.120 0.000 0.000 0.291 191 V C 0.069 176.357 176.094 0.323 0.000 1.018 191 V CA -0.689 61.797 62.300 0.310 0.000 0.842 191 V CB 1.701 33.651 31.823 0.213 0.000 0.996 191 V HN 1.172 nan 8.190 nan 0.000 0.426 192 T N 3.452 118.177 114.554 0.285 0.000 2.829 192 T HA 0.301 4.651 4.350 0.000 0.000 0.280 192 T C -0.468 174.245 174.700 0.021 0.000 0.999 192 T CA -0.331 61.868 62.100 0.165 0.000 0.983 192 T CB 1.525 70.442 68.868 0.082 0.000 0.968 192 T HN 0.743 nan 8.240 nan 0.000 0.446 193 c N 5.250 123.713 118.600 -0.228 0.000 2.325 193 c HA 0.489 5.059 4.570 0.000 0.000 0.347 193 c C -0.312 173.510 174.090 -0.447 0.000 1.263 193 c CA -0.863 55.018 56.329 -0.747 0.000 1.806 193 c CB -1.281 40.782 42.510 -0.744 0.000 2.405 193 c HN 0.766 nan 8.230 nan 0.000 0.537 194 N N 5.179 123.599 118.700 -0.466 0.000 2.424 194 N HA 0.459 5.199 4.740 0.000 0.000 0.271 194 N C -1.128 174.216 175.510 -0.277 0.000 0.985 194 N CA -0.265 52.619 53.050 -0.277 0.000 0.921 194 N CB 1.946 40.318 38.487 -0.191 0.000 1.149 194 N HN 0.486 nan 8.380 nan 0.000 0.492 195 V N 1.057 120.840 119.914 -0.218 0.000 2.444 195 V HA 0.678 4.798 4.120 0.000 0.000 0.294 195 V C -0.207 175.799 176.094 -0.146 0.000 1.022 195 V CA -0.879 61.298 62.300 -0.205 0.000 0.850 195 V CB 1.361 33.048 31.823 -0.228 0.000 0.992 195 V HN 0.772 nan 8.190 nan 0.000 0.426 196 A N 3.106 125.852 122.820 -0.125 0.000 2.331 196 A HA 0.764 5.084 4.320 0.000 0.000 0.320 196 A C -0.868 176.697 177.584 -0.032 0.000 1.138 196 A CA -0.439 51.554 52.037 -0.073 0.000 0.790 196 A CB 0.716 19.675 19.000 -0.067 0.000 1.206 196 A HN 0.988 nan 8.150 nan 0.000 0.470 197 H N 3.659 122.648 119.070 -0.134 0.000 2.569 197 H HA 0.425 4.981 4.556 0.000 0.000 0.247 197 H C -2.478 172.806 175.328 -0.073 0.000 1.346 197 H CA -2.017 53.953 56.048 -0.130 0.000 1.502 197 H CB 1.123 30.797 29.762 -0.146 0.000 1.512 197 H HN 0.340 nan 8.280 nan 0.000 0.502 198 P HA -0.241 nan 4.420 nan 0.000 0.217 198 P C 1.407 178.535 177.300 -0.287 0.000 1.151 198 P CA 2.247 65.231 63.100 -0.193 0.000 0.849 198 P CB 0.208 31.829 31.700 -0.132 0.000 0.787 199 A N -0.153 122.361 122.820 -0.511 0.000 1.927 199 A HA -0.221 4.099 4.320 0.000 0.000 0.220 199 A C 2.066 179.474 177.584 -0.294 0.000 1.185 199 A CA 2.560 54.339 52.037 -0.431 0.000 0.639 199 A CB -1.391 17.294 19.000 -0.526 0.000 0.820 199 A HN 0.385 nan 8.150 nan 0.000 0.451 200 S N -2.402 113.092 115.700 -0.343 0.000 2.602 200 S HA 0.366 4.836 4.470 0.000 0.000 0.240 200 S C 0.400 174.979 174.600 -0.035 0.000 0.992 200 S CA 0.644 58.809 58.200 -0.059 0.000 0.971 200 S CB -0.238 63.047 63.200 0.142 0.000 0.855 200 S HN 0.741 nan 8.310 nan 0.000 0.481 201 S N 1.195 116.845 115.700 -0.083 0.000 3.559 201 S HA -0.131 4.339 4.470 0.000 0.000 0.369 201 S C 0.104 174.694 174.600 -0.017 0.000 0.987 201 S CA 1.019 59.190 58.200 -0.048 0.000 1.187 201 S CB -2.081 61.100 63.200 -0.031 0.000 0.914 201 S HN 0.801 nan 8.310 nan 0.000 0.480 202 T N 1.443 115.997 114.554 -0.000 0.000 2.855 202 T HA 0.657 5.007 4.350 0.000 0.000 0.281 202 T C -0.168 174.530 174.700 -0.003 0.000 1.007 202 T CA -0.721 61.391 62.100 0.020 0.000 1.009 202 T CB 1.723 70.635 68.868 0.072 0.000 0.983 202 T HN 0.221 nan 8.240 nan 0.000 0.455 203 K N 2.269 122.656 120.400 -0.021 0.000 2.652 203 K HA 0.581 4.901 4.320 0.000 0.000 0.249 203 K C -1.960 174.610 176.600 -0.050 0.000 0.986 203 K CA -0.515 55.748 56.287 -0.041 0.000 0.867 203 K CB 0.982 33.460 32.500 -0.037 0.000 1.201 203 K HN 0.391 nan 8.250 nan 0.000 0.450 204 V N 3.826 123.695 119.914 -0.075 0.000 2.540 204 V HA 0.506 4.627 4.120 0.000 0.000 0.302 204 V C -0.942 175.094 176.094 -0.097 0.000 1.035 204 V CA -0.822 61.431 62.300 -0.080 0.000 0.873 204 V CB 2.021 33.786 31.823 -0.096 0.000 0.992 204 V HN 0.760 nan 8.190 nan 0.000 0.428 205 D N 3.487 123.843 120.400 -0.073 0.000 2.278 205 D HA 0.518 5.158 4.640 0.000 0.000 0.245 205 D C -0.539 175.729 176.300 -0.054 0.000 1.052 205 D CA -0.565 53.391 54.000 -0.075 0.000 0.834 205 D CB 2.465 43.238 40.800 -0.044 0.000 1.194 205 D HN 0.296 nan 8.370 nan 0.000 0.481 206 K N 1.686 122.046 120.400 -0.066 0.000 2.604 206 K HA 0.182 4.502 4.320 0.000 0.000 0.247 206 K C -0.615 176.005 176.600 0.033 0.000 0.956 206 K CA -0.664 55.613 56.287 -0.016 0.000 0.896 206 K CB 1.265 33.748 32.500 -0.029 0.000 1.131 206 K HN 0.130 nan 8.250 nan 0.000 0.440 207 K N 4.736 125.181 120.400 0.075 0.000 2.350 207 K HA 0.200 4.520 4.320 0.000 0.000 0.279 207 K C -0.288 176.426 176.600 0.191 0.000 1.027 207 K CA -0.461 55.907 56.287 0.134 0.000 0.969 207 K CB 0.515 33.085 32.500 0.117 0.000 0.954 207 K HN 0.490 nan 8.250 nan 0.000 0.474 208 I N 5.593 126.332 120.570 0.281 0.000 2.322 208 I HA 0.104 4.274 4.170 0.000 0.000 0.292 208 I C 0.013 176.418 176.117 0.480 0.000 1.060 208 I CA -0.281 61.224 61.300 0.342 0.000 1.309 208 I CB 0.531 38.705 38.000 0.289 0.000 1.415 208 I HN 0.327 nan 8.210 nan 0.000 0.492 209 V N 9.438 129.563 119.914 0.353 0.000 2.555 209 V HA 0.570 4.690 4.120 0.000 0.000 0.302 209 V C -1.875 174.391 176.094 0.287 0.000 1.038 209 V CA -1.621 60.843 62.300 0.273 0.000 0.887 209 V CB 2.011 33.918 31.823 0.140 0.000 0.991 209 V HN 0.624 nan 8.190 nan 0.000 0.434 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.195 63.100 0.159 0.000 0.800 210 P CB 0.000 31.659 31.700 -0.068 0.000 0.726