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 1bim_1_B DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.910 174.900 0.016 0.000 0.946 -2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 -1 N N -1.000 117.711 118.700 0.018 0.000 2.073 -1 N HA 0.083 4.823 4.740 -0.000 0.000 0.227 -1 N C 0.641 176.167 175.510 0.027 0.000 1.367 -1 N CA 0.464 53.529 53.050 0.024 0.000 0.775 -1 N CB 1.052 39.552 38.487 0.020 0.000 1.234 -1 N HN 0.788 nan 8.380 nan 0.000 0.512 0 T N -1.567 113.003 114.554 0.026 0.000 2.771 0 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 0 T C 0.220 174.946 174.700 0.043 0.000 1.005 0 T CA 0.088 62.206 62.100 0.030 0.000 0.944 0 T CB 1.881 70.763 68.868 0.024 0.000 1.147 0 T HN -0.143 nan 8.240 nan 0.000 0.534 1 T N 0.514 115.095 114.554 0.045 0.000 3.933 1 T HA 0.443 4.792 4.350 -0.000 0.000 0.379 1 T C -1.486 173.242 174.700 0.046 0.000 1.232 1 T CA -0.619 61.516 62.100 0.057 0.000 1.122 1 T CB 1.229 70.134 68.868 0.062 0.000 1.239 1 T HN 0.841 nan 8.240 nan 0.000 0.475 2 S N 3.068 118.794 115.700 0.043 0.000 2.745 2 S HA 0.608 5.078 4.470 -0.000 0.000 0.283 2 S C 0.206 174.802 174.600 -0.008 0.000 1.170 2 S CA -0.524 57.688 58.200 0.020 0.000 1.119 2 S CB 0.357 63.565 63.200 0.014 0.000 1.035 2 S HN 0.848 nan 8.310 nan 0.000 0.483 3 S N 3.335 119.035 115.700 0.000 0.000 2.592 3 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 3 S C -0.245 174.325 174.600 -0.049 0.000 1.326 3 S CA -0.526 57.660 58.200 -0.023 0.000 1.024 3 S CB 1.129 64.345 63.200 0.027 0.000 0.921 3 S HN 0.564 nan 8.310 nan 0.000 0.527 4 V N 3.447 123.300 119.914 -0.102 0.000 2.409 4 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 4 V C 0.035 176.103 176.094 -0.044 0.000 1.017 4 V CA -0.737 61.511 62.300 -0.087 0.000 0.841 4 V CB 0.992 32.685 31.823 -0.216 0.000 1.003 4 V HN 0.887 nan 8.190 nan 0.000 0.426 5 I N 5.267 125.841 120.570 0.008 0.000 2.692 5 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 5 I C -0.250 175.885 176.117 0.030 0.000 1.159 5 I CA 0.185 61.502 61.300 0.028 0.000 1.423 5 I CB 0.649 38.670 38.000 0.036 0.000 1.380 5 I HN 0.367 nan 8.210 nan 0.000 0.580 6 L N 5.067 126.315 121.223 0.042 0.000 2.365 6 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 6 L C -0.028 176.828 176.870 -0.022 0.000 1.000 6 L CA -0.507 54.359 54.840 0.044 0.000 0.819 6 L CB 2.164 44.308 42.059 0.141 0.000 1.284 6 L HN 0.559 nan 8.230 nan 0.000 0.418 7 T N 1.550 115.993 114.554 -0.185 0.000 2.922 7 T HA 0.250 4.600 4.350 -0.000 0.000 0.285 7 T C -0.261 174.303 174.700 -0.227 0.000 1.005 7 T CA -0.374 61.542 62.100 -0.305 0.000 1.061 7 T CB 0.885 69.367 68.868 -0.643 0.000 1.007 7 T HN 0.435 nan 8.240 nan 0.000 0.502 8 N N 1.837 120.428 118.700 -0.181 0.000 2.576 8 N HA 0.125 4.865 4.740 -0.000 0.000 0.269 8 N C -1.875 173.531 175.510 -0.172 0.000 1.058 8 N CA -0.584 52.250 53.050 -0.359 0.000 0.860 8 N CB 0.489 38.755 38.487 -0.368 0.000 1.249 8 N HN 0.632 nan 8.380 nan 0.000 0.525 9 Y N 5.631 125.862 120.300 -0.115 0.000 2.454 9 Y HA 0.312 4.862 4.550 -0.000 0.000 0.345 9 Y C 0.895 176.692 175.900 -0.172 0.000 0.970 9 Y CA -0.122 57.959 58.100 -0.031 0.000 1.204 9 Y CB 0.298 38.855 38.460 0.163 0.000 1.122 9 Y HN 0.614 nan 8.280 nan 0.000 0.514 10 M N 4.906 124.108 119.600 -0.663 0.000 2.751 10 M HA -0.373 4.107 4.480 -0.000 0.000 0.199 10 M C -0.041 176.033 176.300 -0.376 0.000 0.550 10 M CA 1.292 56.255 55.300 -0.562 0.000 0.640 10 M CB -1.279 30.934 32.600 -0.646 0.000 2.351 10 M HN 0.797 nan 8.290 nan 0.000 0.613 11 D N -1.824 118.373 120.400 -0.339 0.000 3.046 11 D HA -0.180 4.460 4.640 -0.000 0.000 0.210 11 D C 1.039 177.348 176.300 0.016 0.000 1.124 11 D CA 2.023 55.947 54.000 -0.126 0.000 0.986 11 D CB -1.116 39.732 40.800 0.079 0.000 1.118 11 D HN 0.833 nan 8.370 nan 0.000 0.416 12 T N -3.082 111.387 114.554 -0.142 0.000 2.978 12 T HA 0.067 4.417 4.350 -0.000 0.000 0.248 12 T C 0.899 175.625 174.700 0.043 0.000 1.018 12 T CA -0.040 62.075 62.100 0.024 0.000 1.026 12 T CB 0.644 69.491 68.868 -0.035 0.000 1.032 12 T HN 0.337 nan 8.240 nan 0.000 0.485 13 Q N 0.151 119.898 119.800 -0.089 0.000 2.321 13 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 13 Q C -2.099 173.870 176.000 -0.052 0.000 1.032 13 Q CA -1.057 54.784 55.803 0.063 0.000 0.784 13 Q CB 1.516 30.402 28.738 0.246 0.000 1.264 13 Q HN 0.405 nan 8.270 nan 0.000 0.448 14 Y N 2.984 123.349 120.300 0.109 0.000 2.332 14 Y HA 0.445 4.994 4.550 -0.000 0.000 0.326 14 Y C -1.215 174.811 175.900 0.211 0.000 0.978 14 Y CA -0.864 57.265 58.100 0.049 0.000 1.205 14 Y CB 1.310 39.491 38.460 -0.466 0.000 1.131 14 Y HN 0.601 nan 8.280 nan 0.000 0.462 15 Y N -0.004 120.356 120.300 0.100 0.000 2.492 15 Y HA 0.962 5.512 4.550 -0.000 0.000 0.346 15 Y C -0.190 175.791 175.900 0.135 0.000 0.997 15 Y CA -2.400 55.728 58.100 0.047 0.000 1.025 15 Y CB 1.061 39.492 38.460 -0.049 0.000 1.263 15 Y HN 0.624 nan 8.280 nan 0.000 0.454 16 G N 0.785 109.721 108.800 0.227 0.000 2.887 16 G HA2 0.593 4.553 3.960 -0.000 0.000 0.277 16 G HA3 0.593 4.553 3.960 -0.000 0.000 0.277 16 G C -1.457 173.541 174.900 0.163 0.000 1.346 16 G CA -1.033 44.202 45.100 0.225 0.000 1.058 16 G HN 0.615 nan 8.290 nan 0.000 0.535 17 E N -0.972 119.317 120.200 0.149 0.000 2.202 17 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 17 E C -0.155 176.522 176.600 0.128 0.000 0.951 17 E CA -0.518 55.947 56.400 0.108 0.000 0.813 17 E CB 1.996 31.735 29.700 0.066 0.000 1.151 17 E HN 0.515 nan 8.360 nan 0.000 0.398 18 I N -1.310 119.316 120.570 0.093 0.000 2.865 18 I HA 0.808 4.978 4.170 -0.000 0.000 0.302 18 I C -0.288 175.883 176.117 0.090 0.000 1.140 18 I CA -1.263 60.087 61.300 0.083 0.000 1.021 18 I CB 2.288 40.306 38.000 0.031 0.000 1.233 18 I HN 0.550 nan 8.210 nan 0.000 0.427 19 G N 4.788 113.630 108.800 0.071 0.000 2.557 19 G HA2 0.711 4.671 3.960 -0.000 0.000 0.310 19 G HA3 0.711 4.671 3.960 -0.000 0.000 0.310 19 G C -1.117 173.834 174.900 0.084 0.000 1.328 19 G CA -0.537 44.613 45.100 0.082 0.000 0.945 19 G HN 0.548 nan 8.290 nan 0.000 0.494 20 I N 2.264 122.930 120.570 0.160 0.000 2.354 20 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 20 I C 0.837 177.138 176.117 0.306 0.000 0.989 20 I CA 0.099 61.468 61.300 0.116 0.000 1.188 20 I CB 1.505 39.375 38.000 -0.215 0.000 1.342 20 I HN 0.963 nan 8.210 nan 0.000 0.457 21 G N 4.078 113.022 108.800 0.241 0.000 2.710 21 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.668 21 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.668 21 G C -0.592 174.409 174.900 0.169 0.000 1.320 21 G CA -0.872 44.397 45.100 0.281 0.000 0.860 21 G HN 0.575 nan 8.290 nan 0.000 0.538 22 T N 3.215 117.859 114.554 0.150 0.000 2.791 22 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 22 T C -2.289 172.454 174.700 0.072 0.000 0.999 22 T CA -0.694 61.464 62.100 0.097 0.000 0.952 22 T CB 2.229 71.151 68.868 0.090 0.000 0.938 22 T HN 0.643 nan 8.240 nan 0.000 0.444 23 P HA 0.356 nan 4.420 nan 0.000 0.276 23 P C -2.779 174.557 177.300 0.061 0.000 1.252 23 P CA -2.137 60.990 63.100 0.046 0.000 0.802 23 P CB -0.491 31.224 31.700 0.025 0.000 1.035 24 P HA 0.002 nan 4.420 nan 0.000 0.265 24 P C -0.444 176.887 177.300 0.051 0.000 1.187 24 P CA 0.636 63.777 63.100 0.069 0.000 0.766 24 P CB 0.329 32.058 31.700 0.047 0.000 0.820 25 Q N 1.156 121.009 119.800 0.088 0.000 2.340 25 Q HA 0.361 4.701 4.340 -0.000 0.000 0.268 25 Q C -0.964 174.986 176.000 -0.084 0.000 1.031 25 Q CA -0.478 55.336 55.803 0.017 0.000 0.804 25 Q CB 1.493 30.296 28.738 0.109 0.000 1.286 25 Q HN 0.315 nan 8.270 nan 0.000 0.448 26 T N 3.767 118.130 114.554 -0.319 0.000 2.795 26 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 26 T C -1.121 173.128 174.700 -0.752 0.000 0.980 26 T CA -0.032 61.875 62.100 -0.321 0.000 1.012 26 T CB 0.183 68.960 68.868 -0.152 0.000 0.936 26 T HN 0.317 nan 8.240 nan 0.000 0.457 27 F N 1.349 121.310 119.950 0.019 0.000 2.620 27 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 27 F C 0.239 176.055 175.800 0.025 0.000 1.069 27 F CA -1.285 56.726 58.000 0.018 0.000 0.953 27 F CB 1.743 40.718 39.000 -0.042 0.000 1.322 27 F HN 0.182 nan 8.300 nan 0.000 0.479 28 K N 1.755 122.321 120.400 0.277 0.000 2.293 28 K HA 0.655 4.975 4.320 -0.000 0.000 0.267 28 K C -1.064 175.652 176.600 0.193 0.000 1.010 28 K CA -0.496 55.959 56.287 0.280 0.000 0.875 28 K CB 1.382 34.166 32.500 0.475 0.000 1.106 28 K HN 0.472 nan 8.250 nan 0.000 0.450 29 V N -0.378 119.523 119.914 -0.021 0.000 3.113 29 V HA 0.647 4.767 4.120 -0.000 0.000 0.316 29 V C -0.719 175.083 176.094 -0.485 0.000 1.125 29 V CA -0.965 61.127 62.300 -0.347 0.000 1.026 29 V CB 2.035 33.521 31.823 -0.562 0.000 1.080 29 V HN 0.288 nan 8.190 nan 0.000 0.444 30 V N 2.022 121.511 119.914 -0.709 0.000 2.378 30 V HA 0.474 4.594 4.120 -0.000 0.000 0.288 30 V C -0.815 175.041 176.094 -0.396 0.000 1.016 30 V CA -0.193 61.773 62.300 -0.558 0.000 0.840 30 V CB 1.151 32.437 31.823 -0.895 0.000 0.994 30 V HN 0.729 nan 8.190 nan 0.000 0.431 31 F N 3.607 123.547 119.950 -0.017 0.000 2.464 31 F HA 0.275 4.802 4.527 -0.000 0.000 0.353 31 F C 0.782 176.618 175.800 0.060 0.000 1.191 31 F CA -0.276 57.750 58.000 0.042 0.000 1.147 31 F CB 0.343 39.415 39.000 0.120 0.000 1.294 31 F HN 0.387 nan 8.300 nan 0.000 0.583 32 D N 2.549 122.993 120.400 0.073 0.000 2.365 32 D HA 0.013 4.653 4.640 -0.000 0.000 0.237 32 D C 1.343 177.631 176.300 -0.021 0.000 1.190 32 D CA 0.050 54.059 54.000 0.014 0.000 0.867 32 D CB 1.201 42.012 40.800 0.019 0.000 1.050 32 D HN 0.608 nan 8.370 nan 0.000 0.491 33 T N 0.076 114.526 114.554 -0.173 0.000 3.072 33 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 33 T C 1.644 176.404 174.700 0.099 0.000 1.127 33 T CA 0.666 62.629 62.100 -0.229 0.000 1.107 33 T CB 0.112 68.433 68.868 -0.912 0.000 0.910 33 T HN 0.299 nan 8.240 nan 0.000 0.513 34 G N 1.053 109.911 108.800 0.097 0.000 2.683 34 G HA2 0.298 4.258 3.960 -0.000 0.000 0.213 34 G HA3 0.298 4.258 3.960 -0.000 0.000 0.213 34 G C 0.610 175.637 174.900 0.212 0.000 1.142 34 G CA 0.298 45.502 45.100 0.173 0.000 0.793 34 G HN 0.744 nan 8.290 nan 0.000 0.534 35 S N -1.321 114.504 115.700 0.208 0.000 2.671 35 S HA 0.660 5.130 4.470 -0.000 0.000 0.299 35 S C 0.022 174.734 174.600 0.188 0.000 1.116 35 S CA -0.264 58.082 58.200 0.244 0.000 0.912 35 S CB 2.159 65.599 63.200 0.399 0.000 1.130 35 S HN 0.009 nan 8.310 nan 0.000 0.501 36 S N -0.035 115.768 115.700 0.170 0.000 2.900 36 S HA 0.344 4.814 4.470 -0.000 0.000 0.253 36 S C -0.627 174.038 174.600 0.108 0.000 1.029 36 S CA -0.568 57.708 58.200 0.127 0.000 1.096 36 S CB -0.457 62.816 63.200 0.123 0.000 1.067 36 S HN 0.699 nan 8.310 nan 0.000 0.610 37 N N 1.097 119.881 118.700 0.139 0.000 2.361 37 N HA 0.597 5.337 4.740 -0.000 0.000 0.302 37 N C -1.112 174.486 175.510 0.148 0.000 1.074 37 N CA -0.522 52.613 53.050 0.142 0.000 0.850 37 N CB 1.798 40.386 38.487 0.167 0.000 1.228 37 N HN -0.061 nan 8.380 nan 0.000 0.491 38 V N 2.587 122.556 119.914 0.091 0.000 2.427 38 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 38 V C -0.557 175.595 176.094 0.097 0.000 1.034 38 V CA -0.646 61.648 62.300 -0.010 0.000 0.893 38 V CB 0.318 32.123 31.823 -0.030 0.000 0.982 38 V HN 0.716 nan 8.190 nan 0.000 0.452 39 W N 4.657 125.913 121.300 -0.073 0.000 3.479 39 W HA 0.777 5.437 4.660 -0.000 0.000 0.304 39 W C -1.920 174.483 176.519 -0.193 0.000 1.243 39 W CA -1.118 56.166 57.345 -0.102 0.000 1.202 39 W CB 1.175 30.569 29.460 -0.110 0.000 1.346 39 W HN 0.648 nan 8.180 nan 0.000 0.539 40 V N -0.483 119.451 119.914 0.033 0.000 3.087 40 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 40 V C -2.765 173.307 176.094 -0.036 0.000 1.187 40 V CA -2.715 59.457 62.300 -0.213 0.000 0.999 40 V CB 1.972 33.345 31.823 -0.750 0.000 1.049 40 V HN 0.358 nan 8.190 nan 0.000 0.431 41 P HA 0.133 nan 4.420 nan 0.000 0.265 41 P C -0.019 177.316 177.300 0.058 0.000 1.187 41 P CA 0.621 63.736 63.100 0.024 0.000 0.766 41 P CB 0.579 32.330 31.700 0.085 0.000 0.820 42 S N 0.871 116.608 115.700 0.061 0.000 2.610 42 S HA 0.207 4.677 4.470 -0.000 0.000 0.273 42 S C 1.484 176.197 174.600 0.187 0.000 1.274 42 S CA -0.239 58.046 58.200 0.142 0.000 1.023 42 S CB 0.278 63.529 63.200 0.085 0.000 0.962 42 S HN 0.481 nan 8.310 nan 0.000 0.523 43 S N 2.997 118.825 115.700 0.213 0.000 2.470 43 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 43 S C 1.298 175.981 174.600 0.139 0.000 1.006 43 S CA 0.257 58.551 58.200 0.156 0.000 0.934 43 S CB -0.275 62.991 63.200 0.111 0.000 0.778 43 S HN 0.669 nan 8.310 nan 0.000 0.517 44 K N 0.682 121.190 120.400 0.180 0.000 2.520 44 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 44 K C 1.013 177.723 176.600 0.184 0.000 1.043 44 K CA 0.172 56.574 56.287 0.192 0.000 0.944 44 K CB -0.646 32.039 32.500 0.307 0.000 0.770 44 K HN 0.494 nan 8.250 nan 0.000 0.480 45 c N -0.413 118.290 118.600 0.171 0.000 2.633 45 c HA 0.097 4.667 4.570 -0.000 0.000 0.345 45 c C 1.945 176.143 174.090 0.181 0.000 1.384 45 c CA -0.438 56.003 56.329 0.187 0.000 2.418 45 c CB -0.473 42.128 42.510 0.152 0.000 2.425 45 c HN 0.712 nan 8.230 nan 0.000 0.705 46 L N 0.347 121.451 121.223 -0.198 0.000 5.282 46 L HA -0.274 4.066 4.340 -0.000 0.000 0.457 46 L C -0.234 176.506 176.870 -0.217 0.000 0.983 46 L CA 1.531 56.234 54.840 -0.228 0.000 0.828 46 L CB -0.794 41.094 42.059 -0.285 0.000 1.381 46 L HN 0.797 nan 8.230 nan 0.000 0.839 47 Y N 0.878 121.163 120.300 -0.025 0.000 2.640 47 Y HA 0.066 4.616 4.550 -0.000 0.000 0.355 47 Y C 1.893 177.756 175.900 -0.060 0.000 1.088 47 Y CA 0.251 58.342 58.100 -0.016 0.000 1.443 47 Y CB 0.176 38.634 38.460 -0.003 0.000 1.224 47 Y HN 0.025 nan 8.280 nan 0.000 0.516 48 T N 0.708 115.310 114.554 0.081 0.000 2.760 48 T HA -0.329 4.021 4.350 -0.000 0.000 0.269 48 T C 2.159 176.772 174.700 -0.145 0.000 1.047 48 T CA 1.525 63.590 62.100 -0.058 0.000 1.139 48 T CB -0.116 68.836 68.868 0.139 0.000 0.855 48 T HN 0.733 nan 8.240 nan 0.000 0.471 49 A N 1.271 124.168 122.820 0.130 0.000 1.849 49 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 49 A C 2.750 180.483 177.584 0.248 0.000 1.202 49 A CA 1.819 54.010 52.037 0.256 0.000 0.629 49 A CB -1.481 17.664 19.000 0.241 0.000 0.834 49 A HN 0.656 nan 8.150 nan 0.000 0.447 50 c N -1.022 117.677 118.600 0.165 0.000 2.411 50 c HA -0.067 4.503 4.570 -0.000 0.000 0.279 50 c C 2.701 176.809 174.090 0.030 0.000 1.288 50 c CA 0.911 57.325 56.329 0.142 0.000 1.764 50 c CB -1.505 41.098 42.510 0.155 0.000 1.974 50 c HN 0.456 nan 8.230 nan 0.000 0.498 51 V N -0.526 119.290 119.914 -0.164 0.000 2.392 51 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 51 V C 1.371 177.139 176.094 -0.544 0.000 1.059 51 V CA 1.944 63.979 62.300 -0.441 0.000 1.051 51 V CB -0.646 30.800 31.823 -0.628 0.000 0.658 51 V HN 0.635 nan 8.190 nan 0.000 0.455 52 Y N -1.374 118.916 120.300 -0.017 0.000 2.708 52 Y HA 0.477 5.027 4.550 -0.000 0.000 0.287 52 Y C 0.376 176.080 175.900 -0.327 0.000 1.145 52 Y CA -0.956 57.043 58.100 -0.170 0.000 1.249 52 Y CB -0.427 37.881 38.460 -0.254 0.000 1.152 52 Y HN 0.354 nan 8.280 nan 0.000 0.532 53 H N -0.943 118.193 119.070 0.110 0.000 2.806 53 H HA 0.295 4.851 4.556 -0.000 0.000 0.367 53 H C -0.251 175.177 175.328 0.165 0.000 1.136 53 H CA -1.290 54.837 56.048 0.131 0.000 1.178 53 H CB 1.266 31.094 29.762 0.110 0.000 1.718 53 H HN -0.196 nan 8.280 nan 0.000 0.540 54 K N 2.640 123.254 120.400 0.357 0.000 2.550 54 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 54 K C -0.893 176.073 176.600 0.610 0.000 0.987 54 K CA 0.608 57.130 56.287 0.392 0.000 1.048 54 K CB 0.162 32.824 32.500 0.270 0.000 0.879 54 K HN 0.450 nan 8.250 nan 0.000 0.491 55 L N 3.386 124.934 121.223 0.542 0.000 2.370 55 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 55 L C -0.210 177.002 176.870 0.570 0.000 1.002 55 L CA -0.971 54.147 54.840 0.464 0.000 0.818 55 L CB 1.128 43.341 42.059 0.257 0.000 1.325 55 L HN 0.353 nan 8.230 nan 0.000 0.418 56 F N 2.229 122.351 119.950 0.285 0.000 2.423 56 F HA 0.219 4.746 4.527 -0.000 0.000 0.356 56 F C 0.422 176.329 175.800 0.178 0.000 1.170 56 F CA -0.423 57.749 58.000 0.286 0.000 1.163 56 F CB 0.127 39.242 39.000 0.193 0.000 1.318 56 F HN 0.401 nan 8.300 nan 0.000 0.569 57 D N 4.909 125.195 120.400 -0.189 0.000 2.374 57 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 57 D C 1.068 177.023 176.300 -0.574 0.000 1.229 57 D CA 0.301 54.150 54.000 -0.252 0.000 0.895 57 D CB 1.464 42.178 40.800 -0.143 0.000 1.046 57 D HN 0.693 nan 8.370 nan 0.000 0.498 58 A N 2.904 125.373 122.820 -0.585 0.000 2.024 58 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 58 A C 2.191 179.505 177.584 -0.450 0.000 1.164 58 A CA 1.807 53.399 52.037 -0.742 0.000 0.643 58 A CB -0.386 17.974 19.000 -1.067 0.000 0.806 58 A HN 0.590 nan 8.150 nan 0.000 0.451 59 S N 0.303 115.828 115.700 -0.293 0.000 2.419 59 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 59 S C 1.164 175.686 174.600 -0.130 0.000 1.019 59 S CA 1.779 59.881 58.200 -0.163 0.000 0.982 59 S CB -0.615 62.520 63.200 -0.108 0.000 0.789 59 S HN 0.540 nan 8.310 nan 0.000 0.490 60 D N 1.271 121.560 120.400 -0.185 0.000 2.269 60 D HA 0.117 4.756 4.640 -0.000 0.000 0.208 60 D C 0.730 176.981 176.300 -0.082 0.000 0.963 60 D CA 0.861 54.781 54.000 -0.133 0.000 0.864 60 D CB 0.012 40.723 40.800 -0.148 0.000 0.936 60 D HN 0.435 nan 8.370 nan 0.000 0.505 61 S N -0.569 115.087 115.700 -0.073 0.000 2.433 61 S HA 0.277 4.747 4.470 -0.000 0.000 0.310 61 S C 1.392 176.074 174.600 0.137 0.000 1.097 61 S CA -0.448 57.797 58.200 0.074 0.000 1.103 61 S CB 1.192 64.516 63.200 0.208 0.000 0.992 61 S HN 0.119 nan 8.310 nan 0.000 0.469 62 S N 4.241 120.009 115.700 0.113 0.000 2.356 62 S HA -0.151 4.318 4.470 -0.000 0.000 0.223 62 S C 2.056 176.750 174.600 0.156 0.000 1.032 62 S CA 1.504 59.771 58.200 0.112 0.000 1.005 62 S CB -1.183 62.065 63.200 0.080 0.000 0.867 62 S HN 1.022 nan 8.310 nan 0.000 0.449 63 S N 0.596 116.395 115.700 0.166 0.000 2.423 63 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 63 S C 0.710 175.443 174.600 0.221 0.000 1.014 63 S CA 0.089 58.388 58.200 0.165 0.000 0.965 63 S CB -1.235 62.050 63.200 0.141 0.000 0.785 63 S HN 0.576 nan 8.310 nan 0.000 0.495 64 Y N 3.204 123.619 120.300 0.192 0.000 3.059 64 Y HA 0.058 4.608 4.550 -0.000 0.000 0.343 64 Y C 0.246 176.264 175.900 0.196 0.000 1.273 64 Y CA 0.515 58.770 58.100 0.258 0.000 1.572 64 Y CB 0.246 38.866 38.460 0.267 0.000 1.228 64 Y HN 0.159 nan 8.280 nan 0.000 0.610 65 K N 4.991 124.947 120.400 -0.740 0.000 2.507 65 K HA 0.110 4.430 4.320 -0.000 0.000 0.251 65 K C -1.373 174.799 176.600 -0.715 0.000 0.943 65 K CA -1.092 54.898 56.287 -0.495 0.000 0.794 65 K CB 1.045 33.438 32.500 -0.179 0.000 1.188 65 K HN 0.767 nan 8.250 nan 0.000 0.428 66 H N 2.274 121.132 119.070 -0.353 0.000 3.038 66 H HA -0.023 4.533 4.556 -0.000 0.000 0.338 66 H C 0.291 175.581 175.328 -0.063 0.000 1.041 66 H CA 1.390 57.410 56.048 -0.048 0.000 1.394 66 H CB 0.591 30.418 29.762 0.108 0.000 1.357 66 H HN 0.711 nan 8.280 nan 0.000 0.600 67 N N 2.394 120.688 118.700 -0.678 0.000 2.121 67 N HA -0.033 4.707 4.740 -0.000 0.000 0.254 67 N C 1.022 176.211 175.510 -0.535 0.000 1.140 67 N CA 0.712 53.432 53.050 -0.549 0.000 0.785 67 N CB 0.245 38.576 38.487 -0.260 0.000 1.564 67 N HN 0.864 nan 8.380 nan 0.000 0.536 68 G N 1.440 110.041 108.800 -0.332 0.000 2.309 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.286 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.286 68 G C -0.167 174.704 174.900 -0.049 0.000 1.002 68 G CA 1.405 46.423 45.100 -0.137 0.000 0.786 68 G HN 0.431 nan 8.290 nan 0.000 0.511 69 T N 1.254 115.790 114.554 -0.030 0.000 2.729 69 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 69 T C 0.535 175.258 174.700 0.039 0.000 0.928 69 T CA -0.290 61.802 62.100 -0.014 0.000 1.045 69 T CB 0.940 69.784 68.868 -0.041 0.000 0.902 69 T HN 0.456 nan 8.240 nan 0.000 0.500 70 E N 2.553 122.778 120.200 0.042 0.000 2.452 70 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 70 E C -0.388 176.218 176.600 0.011 0.000 0.987 70 E CA -0.346 56.090 56.400 0.059 0.000 0.926 70 E CB 0.241 29.963 29.700 0.037 0.000 0.934 70 E HN 0.296 nan 8.360 nan 0.000 0.452 71 L N 0.360 121.577 121.223 -0.010 0.000 2.439 71 L HA 0.475 4.815 4.340 -0.000 0.000 0.270 71 L C -0.532 176.267 176.870 -0.118 0.000 0.972 71 L CA -0.570 54.229 54.840 -0.068 0.000 0.836 71 L CB 1.314 43.328 42.059 -0.075 0.000 1.255 71 L HN 0.160 nan 8.230 nan 0.000 0.404 72 T N 5.283 119.767 114.554 -0.118 0.000 2.767 72 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 72 T C -0.321 174.260 174.700 -0.198 0.000 0.973 72 T CA -0.196 61.811 62.100 -0.154 0.000 0.996 72 T CB 0.614 69.415 68.868 -0.111 0.000 0.927 72 T HN 0.559 nan 8.240 nan 0.000 0.456 73 L N 3.734 124.777 121.223 -0.299 0.000 2.333 73 L HA 0.767 5.107 4.340 -0.000 0.000 0.280 73 L C 0.448 177.024 176.870 -0.489 0.000 1.004 73 L CA -0.997 53.584 54.840 -0.433 0.000 0.820 73 L CB 1.356 43.086 42.059 -0.548 0.000 1.247 73 L HN 0.630 nan 8.230 nan 0.000 0.416 74 R N 3.390 123.616 120.500 -0.457 0.000 2.422 74 R HA 0.571 4.911 4.340 -0.000 0.000 0.307 74 R C -1.546 174.624 176.300 -0.217 0.000 1.004 74 R CA -0.539 55.401 56.100 -0.268 0.000 0.882 74 R CB 0.637 30.859 30.300 -0.130 0.000 1.164 74 R HN 0.464 nan 8.270 nan 0.000 0.489 75 Y N 0.027 120.367 120.300 0.067 0.000 2.392 75 Y HA 0.295 4.845 4.550 -0.000 0.000 0.323 75 Y C 1.869 177.810 175.900 0.067 0.000 1.291 75 Y CA -0.083 58.073 58.100 0.093 0.000 1.345 75 Y CB 1.947 40.499 38.460 0.154 0.000 1.320 75 Y HN 0.592 nan 8.280 nan 0.000 0.518 76 S N -1.214 114.638 115.700 0.253 0.000 2.442 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 76 S C 1.201 175.866 174.600 0.109 0.000 1.007 76 S CA 1.581 59.868 58.200 0.145 0.000 0.965 76 S CB -0.625 62.649 63.200 0.124 0.000 0.773 76 S HN 0.850 nan 8.310 nan 0.000 0.504 77 T N -2.025 112.595 114.554 0.110 0.000 3.040 77 T HA 0.569 4.919 4.350 -0.000 0.000 0.266 77 T C 0.542 175.255 174.700 0.021 0.000 1.005 77 T CA 0.146 62.266 62.100 0.034 0.000 0.906 77 T CB 0.915 69.765 68.868 -0.031 0.000 1.082 77 T HN 0.502 nan 8.240 nan 0.000 0.531 78 G N 0.231 109.109 108.800 0.130 0.000 2.547 78 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 78 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 78 G C -1.590 173.463 174.900 0.255 0.000 1.471 78 G CA -0.692 44.507 45.100 0.165 0.000 0.798 78 G HN 0.083 nan 8.290 nan 0.000 0.504 79 T N 0.007 114.652 114.554 0.152 0.000 2.807 79 T HA 0.698 5.048 4.350 -0.000 0.000 0.279 79 T C -0.574 174.110 174.700 -0.026 0.000 0.993 79 T CA -0.530 61.587 62.100 0.028 0.000 0.970 79 T CB 2.004 70.851 68.868 -0.035 0.000 0.950 79 T HN 0.544 nan 8.240 nan 0.000 0.441 80 V N 2.264 122.055 119.914 -0.205 0.000 3.046 80 V HA 0.939 5.059 4.120 -0.000 0.000 0.316 80 V C -0.834 175.012 176.094 -0.414 0.000 1.104 80 V CA -0.461 61.577 62.300 -0.436 0.000 1.006 80 V CB 2.344 33.636 31.823 -0.885 0.000 1.058 80 V HN 1.151 nan 8.190 nan 0.000 0.440 81 S N 1.677 117.133 115.700 -0.408 0.000 2.560 81 S HA 0.864 5.334 4.470 -0.000 0.000 0.283 81 S C -0.600 173.871 174.600 -0.215 0.000 1.141 81 S CA 0.111 58.145 58.200 -0.277 0.000 0.902 81 S CB 1.458 64.554 63.200 -0.173 0.000 1.104 81 S HN 1.535 nan 8.310 nan 0.000 0.454 82 G N 1.504 110.204 108.800 -0.166 0.000 2.899 82 G HA2 0.754 4.714 3.960 -0.000 0.000 0.137 82 G HA3 0.754 4.714 3.960 -0.000 0.000 0.137 82 G C -1.384 173.544 174.900 0.046 0.000 1.198 82 G CA -0.143 44.901 45.100 -0.094 0.000 1.126 82 G HN 1.492 nan 8.290 nan 0.000 0.589 83 F N -1.367 118.533 119.950 -0.083 0.000 2.685 83 F HA 0.843 5.370 4.527 -0.000 0.000 0.315 83 F C -1.022 174.696 175.800 -0.137 0.000 1.126 83 F CA -1.456 56.490 58.000 -0.090 0.000 0.950 83 F CB 1.106 40.072 39.000 -0.057 0.000 1.360 83 F HN 0.370 nan 8.300 nan 0.000 0.469 84 L N 1.810 123.046 121.223 0.021 0.000 2.349 84 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 84 L C 0.120 176.893 176.870 -0.161 0.000 1.115 84 L CA 0.568 55.323 54.840 -0.142 0.000 0.820 84 L CB 1.344 43.339 42.059 -0.107 0.000 1.135 84 L HN 0.820 nan 8.230 nan 0.000 0.445 85 S N 1.399 116.825 115.700 -0.457 0.000 2.841 85 S HA 0.615 5.085 4.470 -0.000 0.000 0.318 85 S C -1.177 173.125 174.600 -0.496 0.000 1.127 85 S CA -0.681 57.207 58.200 -0.520 0.000 0.883 85 S CB 1.891 64.775 63.200 -0.526 0.000 1.271 85 S HN 0.525 nan 8.310 nan 0.000 0.567 86 Q N 1.360 120.921 119.800 -0.399 0.000 2.331 86 Q HA 0.350 4.690 4.340 -0.000 0.000 0.249 86 Q C -2.108 173.907 176.000 0.024 0.000 0.913 86 Q CA -0.183 55.546 55.803 -0.125 0.000 0.874 86 Q CB 1.760 30.405 28.738 -0.155 0.000 1.384 86 Q HN 0.755 nan 8.270 nan 0.000 0.427 87 D N 2.091 122.644 120.400 0.255 0.000 3.009 87 D HA 0.546 5.186 4.640 -0.000 0.000 0.318 87 D C -0.646 175.751 176.300 0.161 0.000 1.273 87 D CA -0.457 53.705 54.000 0.269 0.000 1.001 87 D CB 1.683 42.771 40.800 0.481 0.000 1.411 87 D HN 0.508 nan 8.370 nan 0.000 0.577 88 I N 1.566 122.218 120.570 0.137 0.000 2.437 88 I HA 0.372 4.542 4.170 -0.000 0.000 0.298 88 I C -0.078 176.064 176.117 0.042 0.000 0.984 88 I CA -0.619 60.728 61.300 0.079 0.000 1.214 88 I CB 1.679 39.724 38.000 0.075 0.000 1.365 88 I HN 0.147 nan 8.210 nan 0.000 0.469 89 I N 4.070 124.650 120.570 0.016 0.000 2.474 89 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 89 I C -0.357 175.770 176.117 0.016 0.000 1.005 89 I CA -0.445 60.849 61.300 -0.010 0.000 1.113 89 I CB 2.142 40.117 38.000 -0.041 0.000 1.289 89 I HN 0.502 nan 8.210 nan 0.000 0.436 90 T N 5.399 119.968 114.554 0.025 0.000 2.795 90 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 90 T C -0.261 174.471 174.700 0.053 0.000 0.980 90 T CA -0.478 61.645 62.100 0.037 0.000 1.012 90 T CB 1.642 70.534 68.868 0.040 0.000 0.936 90 T HN 0.300 nan 8.240 nan 0.000 0.457 91 V N 2.515 122.461 119.914 0.053 0.000 2.509 91 V HA 0.702 4.822 4.120 -0.000 0.000 0.289 91 V C 0.717 176.832 176.094 0.035 0.000 1.026 91 V CA -0.388 61.956 62.300 0.073 0.000 0.872 91 V CB 0.652 32.537 31.823 0.103 0.000 1.017 91 V HN 1.301 nan 8.190 nan 0.000 0.436 92 G N 4.169 112.986 108.800 0.029 0.000 2.601 92 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.261 92 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.261 92 G C 0.934 175.846 174.900 0.021 0.000 1.289 92 G CA 0.316 45.423 45.100 0.012 0.000 0.920 92 G HN 1.655 nan 8.290 nan 0.000 0.571 93 G N -0.431 108.379 108.800 0.018 0.000 2.776 93 G HA2 0.350 4.310 3.960 -0.000 0.000 0.209 93 G HA3 0.350 4.310 3.960 -0.000 0.000 0.209 93 G C 0.890 175.801 174.900 0.019 0.000 1.145 93 G CA 0.699 45.810 45.100 0.019 0.000 0.791 93 G HN 0.753 nan 8.290 nan 0.000 0.530 94 I N 0.613 121.194 120.570 0.019 0.000 2.519 94 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 94 I C -0.089 176.039 176.117 0.019 0.000 1.047 94 I CA 0.157 61.466 61.300 0.016 0.000 1.381 94 I CB 1.601 39.608 38.000 0.013 0.000 1.417 94 I HN -0.190 nan 8.210 nan 0.000 0.540 95 T N 5.768 120.331 114.554 0.015 0.000 2.881 95 T HA 0.516 4.865 4.350 -0.000 0.000 0.291 95 T C -1.072 173.636 174.700 0.013 0.000 0.990 95 T CA -0.415 61.696 62.100 0.019 0.000 0.976 95 T CB 1.423 70.305 68.868 0.024 0.000 0.970 95 T HN 0.437 nan 8.240 nan 0.000 0.438 96 V N 4.342 124.264 119.914 0.015 0.000 2.932 96 V HA 0.747 4.867 4.120 -0.000 0.000 0.307 96 V C 0.102 176.208 176.094 0.021 0.000 1.147 96 V CA -0.533 61.773 62.300 0.010 0.000 0.951 96 V CB 2.233 34.054 31.823 -0.003 0.000 1.031 96 V HN 0.910 nan 8.190 nan 0.000 0.426 100 M N 2.791 122.431 119.600 0.065 0.000 2.385 100 M HA 0.332 4.812 4.480 -0.000 0.000 0.346 100 M C -0.620 175.720 176.300 0.068 0.000 1.180 100 M CA -0.424 54.888 55.300 0.021 0.000 1.154 100 M CB -1.067 31.525 32.600 -0.014 0.000 1.251 100 M HN 0.459 nan 8.290 nan 0.000 0.430 101 F N 0.179 120.068 119.950 -0.102 0.000 2.399 101 F HA 0.908 5.435 4.527 -0.000 0.000 0.328 101 F C 0.444 176.163 175.800 -0.135 0.000 1.084 101 F CA -1.004 56.916 58.000 -0.133 0.000 1.053 101 F CB 0.933 39.805 39.000 -0.213 0.000 1.209 101 F HN 0.453 nan 8.300 nan 0.000 0.502 102 G N 1.386 110.171 108.800 -0.024 0.000 2.371 102 G HA2 0.368 4.328 3.960 -0.000 0.000 0.326 102 G HA3 0.368 4.328 3.960 -0.000 0.000 0.326 102 G C -1.396 173.370 174.900 -0.223 0.000 1.127 102 G CA -0.674 44.312 45.100 -0.190 0.000 0.885 102 G HN 0.815 nan 8.290 nan 0.000 0.477 103 E N 2.096 121.965 120.200 -0.551 0.000 2.400 103 E HA 0.253 4.603 4.350 -0.000 0.000 0.232 103 E C 0.037 176.282 176.600 -0.592 0.000 0.988 103 E CA -0.403 55.655 56.400 -0.569 0.000 0.823 103 E CB 1.186 30.397 29.700 -0.815 0.000 1.246 103 E HN 0.242 nan 8.360 nan 0.000 0.441 104 V N 2.910 122.655 119.914 -0.282 0.000 2.752 104 V HA -0.132 3.988 4.120 -0.000 0.000 0.306 104 V C 1.321 177.302 176.094 -0.188 0.000 1.099 104 V CA 1.689 63.824 62.300 -0.275 0.000 1.240 104 V CB 0.756 32.381 31.823 -0.330 0.000 0.887 104 V HN 0.795 nan 8.190 nan 0.000 0.499 105 T N 0.664 115.124 114.554 -0.158 0.000 3.046 105 T HA 0.286 4.636 4.350 -0.000 0.000 0.270 105 T C 0.160 174.818 174.700 -0.069 0.000 0.920 105 T CA -0.313 61.784 62.100 -0.005 0.000 0.874 105 T CB 0.295 69.273 68.868 0.184 0.000 1.214 105 T HN 0.606 nan 8.240 nan 0.000 0.536 106 E N 1.440 121.475 120.200 -0.275 0.000 2.220 106 E HA 0.576 4.926 4.350 -0.000 0.000 0.256 106 E C -1.418 174.794 176.600 -0.646 0.000 0.881 106 E CA -0.275 55.846 56.400 -0.465 0.000 0.766 106 E CB 2.015 31.635 29.700 -0.133 0.000 1.187 106 E HN 0.237 nan 8.360 nan 0.000 0.419 107 M N 5.018 124.004 119.600 -1.024 0.000 2.182 107 M HA 0.376 4.856 4.480 -0.000 0.000 0.266 107 M C -2.893 173.196 176.300 -0.352 0.000 0.989 107 M CA -1.872 53.074 55.300 -0.591 0.000 1.003 107 M CB 1.799 34.067 32.600 -0.553 0.000 1.812 107 M HN 0.243 nan 8.290 nan 0.000 0.472 108 P HA 0.261 nan 4.420 nan 0.000 0.277 108 P C 0.125 177.522 177.300 0.161 0.000 1.240 108 P CA -0.050 63.106 63.100 0.093 0.000 0.798 108 P CB 0.870 32.626 31.700 0.094 0.000 0.979 109 A N 2.721 125.625 122.820 0.140 0.000 1.892 109 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 109 A C 1.091 178.708 177.584 0.055 0.000 1.188 109 A CA 1.413 53.521 52.037 0.119 0.000 0.631 109 A CB -1.021 18.041 19.000 0.103 0.000 0.822 109 A HN 0.522 nan 8.150 nan 0.000 0.447 110 L N 0.522 121.761 121.223 0.026 0.000 2.262 110 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 110 L C -1.991 174.837 176.870 -0.070 0.000 1.035 110 L CA -1.965 52.853 54.840 -0.037 0.000 0.820 110 L CB 1.600 43.650 42.059 -0.015 0.000 1.204 110 L HN 0.003 nan 8.230 nan 0.000 0.424 111 P HA 0.073 nan 4.420 nan 0.000 0.236 111 P C 1.514 178.607 177.300 -0.345 0.000 1.174 111 P CA 0.347 63.241 63.100 -0.344 0.000 0.840 111 P CB 0.179 31.560 31.700 -0.531 0.000 0.947 112 F N 0.071 120.005 119.950 -0.028 0.000 2.070 112 F HA -0.312 4.215 4.527 -0.000 0.000 0.286 112 F C 2.313 178.110 175.800 -0.004 0.000 1.039 112 F CA 1.512 59.487 58.000 -0.042 0.000 1.312 112 F CB -1.734 37.225 39.000 -0.068 0.000 1.018 112 F HN -0.099 nan 8.300 nan 0.000 0.491 113 M N -1.099 118.559 119.600 0.096 0.000 2.200 113 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 113 M C 2.278 178.557 176.300 -0.036 0.000 1.066 113 M CA 1.004 56.356 55.300 0.087 0.000 1.127 113 M CB -0.903 31.740 32.600 0.071 0.000 1.379 113 M HN 0.174 nan 8.290 nan 0.000 0.420 114 L N 0.405 121.558 121.223 -0.117 0.000 2.021 114 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 114 L C 1.385 178.089 176.870 -0.277 0.000 1.074 114 L CA 1.176 55.911 54.840 -0.176 0.000 0.760 114 L CB -1.986 39.959 42.059 -0.189 0.000 0.889 114 L HN 0.203 nan 8.230 nan 0.000 0.433 115 A N -0.082 122.526 122.820 -0.353 0.000 2.567 115 A HA -0.054 4.266 4.320 -0.000 0.000 0.240 115 A C 1.287 178.524 177.584 -0.579 0.000 1.053 115 A CA 0.193 51.801 52.037 -0.715 0.000 0.755 115 A CB -0.013 18.514 19.000 -0.788 0.000 0.978 115 A HN 0.337 nan 8.150 nan 0.000 0.507 116 E N 1.118 120.815 120.200 -0.838 0.000 2.364 116 E HA 0.194 4.544 4.350 -0.000 0.000 0.196 116 E C 0.189 176.532 176.600 -0.428 0.000 0.990 116 E CA 0.506 56.536 56.400 -0.617 0.000 0.886 116 E CB 0.011 29.240 29.700 -0.784 0.000 0.866 116 E HN 0.741 nan 8.360 nan 0.000 0.493 117 F N -1.323 118.394 119.950 -0.388 0.000 2.377 117 F HA 0.484 5.011 4.527 -0.000 0.000 0.335 117 F C 1.082 176.873 175.800 -0.015 0.000 1.099 117 F CA -0.768 57.128 58.000 -0.172 0.000 1.072 117 F CB 0.278 39.133 39.000 -0.242 0.000 1.417 117 F HN -0.286 nan 8.300 nan 0.000 0.495 118 D N -0.926 119.618 120.400 0.241 0.000 2.525 118 D HA 0.265 4.905 4.640 -0.000 0.000 0.248 118 D C 0.805 176.997 176.300 -0.180 0.000 1.000 118 D CA 0.772 54.795 54.000 0.040 0.000 0.923 118 D CB 0.698 41.663 40.800 0.275 0.000 1.101 118 D HN 0.679 nan 8.370 nan 0.000 0.493 119 G N 0.299 108.941 108.800 -0.264 0.000 3.166 119 G HA2 0.542 4.502 3.960 -0.000 0.000 0.267 119 G HA3 0.542 4.502 3.960 -0.000 0.000 0.267 119 G C -1.372 172.966 174.900 -0.937 0.000 1.256 119 G CA -0.304 44.195 45.100 -1.003 0.000 0.859 119 G HN -0.024 nan 8.290 nan 0.000 0.590 120 V N -0.724 118.418 119.914 -1.287 0.000 2.876 120 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 120 V C -0.809 174.923 176.094 -0.604 0.000 1.085 120 V CA -0.687 61.115 62.300 -0.829 0.000 0.945 120 V CB 1.994 33.443 31.823 -0.623 0.000 1.017 120 V HN 0.547 nan 8.190 nan 0.000 0.428 121 V N 2.174 121.809 119.914 -0.465 0.000 2.419 121 V HA 0.586 4.706 4.120 -0.000 0.000 0.287 121 V C 0.595 176.623 176.094 -0.110 0.000 1.017 121 V CA -0.375 61.740 62.300 -0.309 0.000 0.844 121 V CB 1.670 33.223 31.823 -0.450 0.000 1.011 121 V HN 1.042 nan 8.190 nan 0.000 0.429 122 G N 5.302 114.090 108.800 -0.020 0.000 2.351 122 G HA2 0.395 4.355 3.960 -0.000 0.000 0.287 122 G HA3 0.395 4.355 3.960 -0.000 0.000 0.287 122 G C 0.464 175.385 174.900 0.036 0.000 1.159 122 G CA -0.473 44.658 45.100 0.051 0.000 0.929 122 G HN 0.537 nan 8.290 nan 0.000 0.435 123 M N 3.346 122.952 119.600 0.010 0.000 2.854 123 M HA 0.172 4.652 4.480 -0.000 0.000 0.251 123 M C 1.143 177.505 176.300 0.103 0.000 1.301 123 M CA -0.552 54.699 55.300 -0.082 0.000 1.059 123 M CB -0.113 32.325 32.600 -0.269 0.000 1.419 123 M HN 0.458 nan 8.290 nan 0.000 0.467 124 G N -0.114 108.769 108.800 0.137 0.000 2.528 124 G HA2 0.525 4.485 3.960 -0.000 0.000 0.289 124 G HA3 0.525 4.485 3.960 -0.000 0.000 0.289 124 G C -0.563 174.354 174.900 0.028 0.000 1.192 124 G CA -0.573 44.640 45.100 0.188 0.000 0.921 124 G HN 0.206 nan 8.290 nan 0.000 0.512 125 F N -0.399 119.568 119.950 0.028 0.000 2.485 125 F HA 0.172 4.699 4.527 -0.000 0.000 0.327 125 F C 1.921 177.733 175.800 0.021 0.000 1.203 125 F CA -0.238 57.753 58.000 -0.016 0.000 1.295 125 F CB 0.656 39.567 39.000 -0.149 0.000 1.191 125 F HN 0.325 nan 8.300 nan 0.000 0.588 126 I N 0.539 121.236 120.570 0.211 0.000 2.118 126 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 126 I C 1.943 178.121 176.117 0.102 0.000 1.070 126 I CA 1.707 63.081 61.300 0.124 0.000 1.327 126 I CB -0.142 37.912 38.000 0.090 0.000 1.034 126 I HN 0.711 nan 8.210 nan 0.000 0.405 127 E N 0.540 120.799 120.200 0.099 0.000 2.170 127 E HA -0.364 3.986 4.350 -0.000 0.000 0.229 127 E C 1.707 178.338 176.600 0.052 0.000 1.074 127 E CA 2.078 58.508 56.400 0.049 0.000 0.930 127 E CB -0.370 29.329 29.700 -0.002 0.000 0.806 127 E HN 0.500 nan 8.360 nan 0.000 0.478 128 Q N -0.385 119.466 119.800 0.084 0.000 2.292 128 Q HA 0.287 4.627 4.340 -0.000 0.000 0.235 128 Q C -1.364 174.680 176.000 0.073 0.000 0.910 128 Q CA 0.060 55.910 55.803 0.079 0.000 0.952 128 Q CB 0.241 29.046 28.738 0.113 0.000 1.089 128 Q HN 0.265 nan 8.270 nan 0.000 0.431 129 A N 0.506 123.359 122.820 0.056 0.000 2.287 129 A HA 0.504 4.824 4.320 -0.000 0.000 0.317 129 A C -0.734 176.861 177.584 0.018 0.000 1.220 129 A CA -0.716 51.349 52.037 0.045 0.000 0.835 129 A CB 0.473 19.504 19.000 0.051 0.000 1.180 129 A HN 0.391 nan 8.150 nan 0.000 0.500 130 I N 2.543 123.115 120.570 0.004 0.000 2.505 130 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 130 I C 1.363 177.471 176.117 -0.016 0.000 1.104 130 I CA 1.756 63.045 61.300 -0.019 0.000 1.387 130 I CB 0.645 38.615 38.000 -0.049 0.000 1.404 130 I HN 1.048 nan 8.210 nan 0.000 0.528 131 G N 3.913 112.704 108.800 -0.016 0.000 2.159 131 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 131 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 131 G C 0.800 175.695 174.900 -0.009 0.000 0.986 131 G CA 0.197 45.286 45.100 -0.017 0.000 0.651 131 G HN 1.149 nan 8.290 nan 0.000 0.523 132 R N -2.129 118.370 120.500 -0.001 0.000 3.225 132 R HA 0.132 4.472 4.340 -0.000 0.000 0.245 132 R C 1.204 177.508 176.300 0.007 0.000 0.928 132 R CA 2.322 58.426 56.100 0.007 0.000 0.632 132 R CB -2.768 27.534 30.300 0.003 0.000 1.038 132 R HN 2.274 nan 8.270 nan 0.000 0.461 133 V N -1.196 118.724 119.914 0.010 0.000 2.394 133 V HA 0.725 4.844 4.120 -0.000 0.000 0.282 133 V C 0.805 176.913 176.094 0.023 0.000 1.031 133 V CA -0.451 61.854 62.300 0.008 0.000 0.881 133 V CB 1.661 33.483 31.823 -0.002 0.000 0.982 133 V HN 0.604 nan 8.190 nan 0.000 0.451 134 T N 8.102 122.668 114.554 0.021 0.000 2.867 134 T HA 0.116 4.466 4.350 -0.000 0.000 0.290 134 T C -2.016 172.706 174.700 0.037 0.000 1.025 134 T CA 0.337 62.454 62.100 0.029 0.000 1.146 134 T CB -0.008 68.870 68.868 0.017 0.000 1.024 134 T HN 0.762 nan 8.240 nan 0.000 0.519 135 P HA 0.267 nan 4.420 nan 0.000 0.274 135 P C 1.298 178.628 177.300 0.049 0.000 1.246 135 P CA -0.677 62.457 63.100 0.057 0.000 0.795 135 P CB 0.707 32.450 31.700 0.072 0.000 1.006 136 I N 0.680 121.280 120.570 0.049 0.000 2.091 136 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 136 I C 2.038 178.186 176.117 0.051 0.000 1.061 136 I CA 1.717 63.042 61.300 0.043 0.000 1.317 136 I CB -0.321 37.706 38.000 0.045 0.000 1.031 136 I HN 0.175 nan 8.210 nan 0.000 0.401 137 F N 1.831 121.727 119.950 -0.090 0.000 2.161 137 F HA -0.309 4.218 4.527 -0.000 0.000 0.300 137 F C 1.920 177.697 175.800 -0.038 0.000 1.089 137 F CA 2.262 60.199 58.000 -0.106 0.000 1.282 137 F CB -0.545 38.330 39.000 -0.210 0.000 1.010 137 F HN 0.205 nan 8.300 nan 0.000 0.485 138 D N -0.349 120.066 120.400 0.025 0.000 2.190 138 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 138 D C 1.845 178.091 176.300 -0.089 0.000 0.992 138 D CA 1.404 55.393 54.000 -0.019 0.000 0.854 138 D CB -0.101 40.727 40.800 0.046 0.000 0.936 138 D HN 0.259 nan 8.370 nan 0.000 0.462 139 N N -0.260 118.389 118.700 -0.086 0.000 2.124 139 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 139 N C 1.845 177.273 175.510 -0.138 0.000 1.045 139 N CA 0.316 53.316 53.050 -0.082 0.000 0.846 139 N CB -0.334 38.125 38.487 -0.047 0.000 1.020 139 N HN 0.126 nan 8.380 nan 0.000 0.432 140 I N 1.232 121.694 120.570 -0.179 0.000 2.143 140 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 140 I C 2.019 177.960 176.117 -0.294 0.000 1.068 140 I CA 1.206 62.375 61.300 -0.219 0.000 1.326 140 I CB -0.305 37.559 38.000 -0.227 0.000 1.028 140 I HN 0.170 nan 8.210 nan 0.000 0.412 141 I N 0.423 120.707 120.570 -0.476 0.000 2.087 141 I HA -0.414 3.756 4.170 -0.000 0.000 0.240 141 I C 2.607 178.616 176.117 -0.180 0.000 1.054 141 I CA 2.133 63.201 61.300 -0.387 0.000 1.311 141 I CB -0.203 37.571 38.000 -0.377 0.000 1.024 141 I HN 0.258 nan 8.210 nan 0.000 0.402 142 S N -0.054 115.561 115.700 -0.143 0.000 2.383 142 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 142 S C 1.786 176.346 174.600 -0.068 0.000 1.030 142 S CA 1.165 59.316 58.200 -0.082 0.000 1.002 142 S CB -0.461 62.699 63.200 -0.067 0.000 0.829 142 S HN 0.487 nan 8.310 nan 0.000 0.467 143 Q N 0.486 120.238 119.800 -0.080 0.000 2.248 143 Q HA -0.085 4.255 4.340 -0.000 0.000 0.208 143 Q C 1.478 177.451 176.000 -0.046 0.000 0.984 143 Q CA 0.804 56.573 55.803 -0.056 0.000 0.875 143 Q CB -0.597 28.106 28.738 -0.059 0.000 0.910 143 Q HN 0.752 nan 8.270 nan 0.000 0.433 144 G N 0.540 109.305 108.800 -0.057 0.000 2.249 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 144 G C 0.456 175.341 174.900 -0.025 0.000 1.036 144 G CA 0.445 45.522 45.100 -0.038 0.000 0.824 144 G HN 0.382 nan 8.290 nan 0.000 0.504 145 V N -0.598 119.298 119.914 -0.030 0.000 2.949 145 V HA 0.410 4.530 4.120 -0.000 0.000 0.245 145 V C 1.218 177.313 176.094 0.001 0.000 1.086 145 V CA 1.475 63.768 62.300 -0.012 0.000 1.097 145 V CB 0.042 31.858 31.823 -0.012 0.000 0.762 145 V HN 0.712 nan 8.190 nan 0.000 0.470 146 L N -0.469 120.754 121.223 -0.000 0.000 2.265 146 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 146 L C 1.172 178.068 176.870 0.043 0.000 1.058 146 L CA 0.132 54.991 54.840 0.032 0.000 0.809 146 L CB 0.380 42.478 42.059 0.066 0.000 1.179 146 L HN -0.037 nan 8.230 nan 0.000 0.429 147 K N 0.682 121.110 120.400 0.047 0.000 2.137 147 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 147 K C 0.282 176.916 176.600 0.057 0.000 1.052 147 K CA 2.130 58.446 56.287 0.047 0.000 0.939 147 K CB 0.170 32.701 32.500 0.053 0.000 0.724 147 K HN 0.744 nan 8.250 nan 0.000 0.465 148 E N 0.164 120.414 120.200 0.083 0.000 2.293 148 E HA 0.063 4.413 4.350 -0.000 0.000 0.270 148 E C -1.596 175.106 176.600 0.170 0.000 0.879 148 E CA -0.695 55.763 56.400 0.097 0.000 0.756 148 E CB 1.737 31.486 29.700 0.082 0.000 1.208 148 E HN 0.237 nan 8.360 nan 0.000 0.428 149 D N 1.343 121.859 120.400 0.192 0.000 2.563 149 D HA 0.286 4.926 4.640 -0.000 0.000 0.222 149 D C -0.453 176.103 176.300 0.425 0.000 1.145 149 D CA -0.380 53.837 54.000 0.363 0.000 1.001 149 D CB 0.032 40.998 40.800 0.277 0.000 1.049 149 D HN -0.007 nan 8.370 nan 0.000 0.515 150 V N 1.550 121.713 119.914 0.414 0.000 3.178 150 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 150 V C -1.459 174.757 176.094 0.204 0.000 1.262 150 V CA -1.119 61.292 62.300 0.186 0.000 1.030 150 V CB 2.268 34.126 31.823 0.058 0.000 1.074 150 V HN 0.361 nan 8.190 nan 0.000 0.438 151 F N 0.311 120.171 119.950 -0.150 0.000 2.573 151 F HA 0.855 5.382 4.527 -0.000 0.000 0.316 151 F C -0.353 175.422 175.800 -0.040 0.000 1.148 151 F CA -0.768 57.132 58.000 -0.166 0.000 0.940 151 F CB 1.325 40.097 39.000 -0.378 0.000 1.214 151 F HN 0.233 nan 8.300 nan 0.000 0.448 152 S N 2.361 118.065 115.700 0.006 0.000 2.654 152 S HA 0.750 5.220 4.470 -0.000 0.000 0.283 152 S C -1.367 173.098 174.600 -0.224 0.000 1.180 152 S CA -0.430 57.728 58.200 -0.069 0.000 1.021 152 S CB 1.074 64.341 63.200 0.110 0.000 1.018 152 S HN 0.512 nan 8.310 nan 0.000 0.532 153 F N 1.616 121.298 119.950 -0.446 0.000 2.539 153 F HA 0.376 4.903 4.527 -0.000 0.000 0.318 153 F C -0.920 174.561 175.800 -0.531 0.000 1.135 153 F CA -0.711 57.056 58.000 -0.389 0.000 0.915 153 F CB 1.418 40.200 39.000 -0.364 0.000 1.176 153 F HN 0.563 nan 8.300 nan 0.000 0.440 154 Y N 5.134 125.304 120.300 -0.218 0.000 2.338 154 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 154 Y C -1.831 174.165 175.900 0.159 0.000 0.965 154 Y CA -1.258 56.806 58.100 -0.061 0.000 1.208 154 Y CB 0.343 38.829 38.460 0.042 0.000 1.132 154 Y HN 0.409 nan 8.280 nan 0.000 0.469 155 Y N 4.394 124.383 120.300 -0.519 0.000 2.323 155 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 155 Y C 0.168 175.582 175.900 -0.810 0.000 1.092 155 Y CA -1.240 56.457 58.100 -0.672 0.000 1.150 155 Y CB 1.231 39.272 38.460 -0.698 0.000 1.200 155 Y HN 0.606 nan 8.280 nan 0.000 0.472 156 N N 3.029 121.497 118.700 -0.386 0.000 2.443 156 N HA 0.245 4.985 4.740 -0.000 0.000 0.295 156 N C -0.655 174.890 175.510 0.059 0.000 1.076 156 N CA -0.653 52.248 53.050 -0.247 0.000 0.919 156 N CB 1.060 39.475 38.487 -0.120 0.000 1.176 156 N HN 0.490 nan 8.380 nan 0.000 0.487 157 R N 1.307 121.844 120.500 0.062 0.000 2.442 157 R HA 0.086 4.426 4.340 -0.000 0.000 0.291 157 R C 0.167 176.510 176.300 0.072 0.000 1.069 157 R CA -0.320 55.839 56.100 0.098 0.000 1.022 157 R CB 0.322 30.670 30.300 0.081 0.000 0.976 157 R HN 0.587 nan 8.270 nan 0.000 0.443 158 D N 1.446 121.873 120.400 0.046 0.000 2.341 158 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 158 D C 0.187 176.482 176.300 -0.008 0.000 1.106 158 D CA 0.107 54.101 54.000 -0.009 0.000 0.905 158 D CB 1.401 42.149 40.800 -0.087 0.000 1.202 158 D HN 0.580 nan 8.370 nan 0.000 0.426 159 S N 1.853 117.545 115.700 -0.014 0.000 4.696 159 S HA 0.205 4.675 4.470 -0.000 0.000 0.185 159 S C 0.021 174.611 174.600 -0.016 0.000 1.139 159 S CA 0.746 58.940 58.200 -0.011 0.000 1.227 159 S CB 0.258 63.463 63.200 0.008 0.000 1.682 159 S HN 0.721 nan 8.310 nan 0.000 0.551 160 S N -0.705 115.012 115.700 0.028 0.000 2.412 160 S HA 0.289 4.759 4.470 -0.000 0.000 0.315 160 S C -2.731 171.901 174.600 0.053 0.000 0.846 160 S CA -0.050 58.175 58.200 0.042 0.000 1.346 160 S CB -0.697 62.523 63.200 0.033 0.000 1.640 160 S HN 1.072 nan 8.310 nan 0.000 0.425 161 L N 2.008 123.277 121.223 0.077 0.000 2.439 161 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 161 L C 0.834 177.764 176.870 0.100 0.000 0.972 161 L CA 0.332 55.232 54.840 0.099 0.000 0.836 161 L CB 1.300 43.449 42.059 0.149 0.000 1.255 161 L HN 1.048 nan 8.230 nan 0.000 0.404 162 G N 2.190 111.034 108.800 0.073 0.000 3.159 162 G HA2 0.518 4.478 3.960 -0.000 0.000 0.232 162 G HA3 0.518 4.478 3.960 -0.000 0.000 0.232 162 G C 0.404 175.366 174.900 0.103 0.000 1.116 162 G CA 0.400 45.543 45.100 0.072 0.000 0.767 162 G HN 0.999 nan 8.290 nan 0.000 0.547 163 G N -1.150 107.704 108.800 0.090 0.000 2.352 163 G HA2 0.439 4.399 3.960 -0.000 0.000 0.302 163 G HA3 0.439 4.399 3.960 -0.000 0.000 0.302 163 G C -1.987 173.014 174.900 0.170 0.000 1.370 163 G CA -0.379 44.774 45.100 0.089 0.000 0.918 163 G HN 0.530 nan 8.290 nan 0.000 0.610 164 Q N -0.444 119.464 119.800 0.180 0.000 2.503 164 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 164 Q C -1.935 174.042 176.000 -0.038 0.000 0.982 164 Q CA -0.744 55.111 55.803 0.087 0.000 0.907 164 Q CB 2.072 30.893 28.738 0.138 0.000 1.467 164 Q HN 0.694 nan 8.270 nan 0.000 0.394 165 I N 2.847 123.288 120.570 -0.215 0.000 2.404 165 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 165 I C -0.477 175.492 176.117 -0.247 0.000 0.992 165 I CA -1.012 60.014 61.300 -0.457 0.000 1.149 165 I CB 2.070 39.562 38.000 -0.847 0.000 1.315 165 I HN 0.365 nan 8.210 nan 0.000 0.446 166 V N 7.651 127.472 119.914 -0.154 0.000 2.328 166 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 166 V C -0.014 176.094 176.094 0.022 0.000 1.021 166 V CA -0.518 61.778 62.300 -0.006 0.000 0.838 166 V CB 1.197 33.093 31.823 0.121 0.000 0.999 166 V HN 0.453 nan 8.190 nan 0.000 0.447 167 L N 5.124 126.361 121.223 0.022 0.000 2.270 167 L HA 0.717 5.057 4.340 -0.000 0.000 0.286 167 L C 1.122 178.090 176.870 0.164 0.000 1.059 167 L CA 0.199 55.108 54.840 0.115 0.000 0.839 167 L CB 0.747 42.851 42.059 0.075 0.000 1.221 167 L HN 0.911 nan 8.230 nan 0.000 0.431 168 G N 1.396 110.327 108.800 0.218 0.000 2.273 168 G HA2 0.183 4.143 3.960 -0.000 0.000 0.162 168 G HA3 0.183 4.143 3.960 -0.000 0.000 0.162 168 G C 0.211 175.197 174.900 0.142 0.000 1.006 168 G CA -0.164 45.043 45.100 0.179 0.000 0.704 168 G HN 1.141 nan 8.290 nan 0.000 0.487 169 G N -1.126 107.758 108.800 0.140 0.000 2.295 169 G HA2 0.530 4.490 3.960 -0.000 0.000 0.155 169 G HA3 0.530 4.490 3.960 -0.000 0.000 0.155 169 G C -0.669 174.339 174.900 0.180 0.000 1.307 169 G CA 0.623 45.797 45.100 0.123 0.000 1.140 169 G HN 1.501 nan 8.290 nan 0.000 0.470 170 S N 0.127 115.973 115.700 0.243 0.000 2.546 170 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 170 S C -1.921 172.898 174.600 0.366 0.000 1.121 170 S CA -0.509 57.946 58.200 0.425 0.000 0.887 170 S CB 2.161 65.685 63.200 0.540 0.000 1.094 170 S HN 0.776 nan 8.310 nan 0.000 0.474 171 D N 2.264 122.909 120.400 0.410 0.000 2.467 171 D HA 0.367 5.007 4.640 -0.000 0.000 0.220 171 D C -1.825 174.414 176.300 -0.102 0.000 1.103 171 D CA -2.296 51.804 54.000 0.167 0.000 0.886 171 D CB 1.170 42.125 40.800 0.259 0.000 1.025 171 D HN 0.042 nan 8.370 nan 0.000 0.514 172 P HA -0.105 nan 4.420 nan 0.000 0.234 172 P C 1.042 177.914 177.300 -0.713 0.000 1.162 172 P CA 0.522 63.158 63.100 -0.774 0.000 0.759 172 P CB 0.437 31.850 31.700 -0.479 0.000 0.813 173 Q N -0.985 118.466 119.800 -0.581 0.000 2.230 173 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 173 Q C 1.326 176.853 176.000 -0.789 0.000 0.963 173 Q CA 1.460 56.869 55.803 -0.658 0.000 0.866 173 Q CB -0.824 27.489 28.738 -0.708 0.000 0.931 173 Q HN 0.543 nan 8.270 nan 0.000 0.452 174 H N -1.728 117.105 119.070 -0.394 0.000 2.551 174 H HA 0.134 4.690 4.556 -0.000 0.000 0.271 174 H C -0.651 174.518 175.328 -0.264 0.000 0.984 174 H CA -0.203 55.605 56.048 -0.399 0.000 1.164 174 H CB 0.208 29.655 29.762 -0.525 0.000 1.437 174 H HN 0.127 nan 8.280 nan 0.000 0.550 175 Y N -1.655 118.409 120.300 -0.392 0.000 2.553 175 Y HA 0.521 5.071 4.550 -0.000 0.000 0.347 175 Y C -0.934 174.805 175.900 -0.270 0.000 1.019 175 Y CA -1.736 56.138 58.100 -0.376 0.000 1.032 175 Y CB 1.316 39.380 38.460 -0.661 0.000 1.284 175 Y HN -0.138 nan 8.280 nan 0.000 0.466 176 E N 2.092 122.263 120.200 -0.048 0.000 2.151 176 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 176 E C 0.431 177.022 176.600 -0.014 0.000 0.936 176 E CA 0.136 56.495 56.400 -0.070 0.000 0.777 176 E CB 1.018 30.690 29.700 -0.046 0.000 1.108 176 E HN 1.202 nan 8.360 nan 0.000 0.401 177 G N 3.936 112.720 108.800 -0.027 0.000 2.553 177 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 177 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 177 G C -0.648 174.272 174.900 0.033 0.000 1.277 177 G CA -0.026 45.073 45.100 -0.002 0.000 0.910 177 G HN 0.648 nan 8.290 nan 0.000 0.576 178 N N -0.783 117.923 118.700 0.011 0.000 2.457 178 N HA 0.736 5.476 4.740 -0.000 0.000 0.290 178 N C -0.472 174.980 175.510 -0.097 0.000 1.232 178 N CA -0.711 52.352 53.050 0.023 0.000 0.852 178 N CB 0.679 39.254 38.487 0.146 0.000 1.313 178 N HN 0.430 nan 8.380 nan 0.000 0.522 179 F N 0.120 119.988 119.950 -0.138 0.000 2.410 179 F HA 0.201 4.728 4.527 -0.000 0.000 0.334 179 F C 0.999 176.605 175.800 -0.323 0.000 1.134 179 F CA 0.131 57.921 58.000 -0.351 0.000 1.227 179 F CB 0.638 39.148 39.000 -0.816 0.000 1.194 179 F HN 0.349 nan 8.300 nan 0.000 0.571 180 H N 3.208 122.185 119.070 -0.156 0.000 2.906 180 H HA 0.270 4.826 4.556 -0.000 0.000 0.324 180 H C -1.286 173.963 175.328 -0.132 0.000 0.973 180 H CA -0.701 55.314 56.048 -0.055 0.000 1.321 180 H CB 0.357 30.190 29.762 0.118 0.000 1.535 180 H HN 0.531 nan 8.280 nan 0.000 0.518 181 Y N 3.951 124.027 120.300 -0.372 0.000 2.220 181 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 181 Y C 0.550 176.128 175.900 -0.535 0.000 1.311 181 Y CA -0.256 57.603 58.100 -0.402 0.000 1.593 181 Y CB 0.724 39.029 38.460 -0.259 0.000 1.419 181 Y HN 0.509 nan 8.280 nan 0.000 0.614 182 I N 0.791 121.273 120.570 -0.147 0.000 2.654 182 I HA 0.123 4.293 4.170 -0.000 0.000 0.282 182 I C -1.392 174.694 176.117 -0.051 0.000 1.258 182 I CA -0.612 60.624 61.300 -0.107 0.000 1.088 182 I CB 1.062 39.016 38.000 -0.078 0.000 1.316 182 I HN 0.525 nan 8.210 nan 0.000 0.448 183 N N 5.523 124.209 118.700 -0.025 0.000 2.441 183 N HA 0.352 5.092 4.740 -0.000 0.000 0.251 183 N C -0.536 174.976 175.510 0.003 0.000 1.242 183 N CA -0.275 52.767 53.050 -0.014 0.000 0.898 183 N CB 0.614 39.088 38.487 -0.021 0.000 1.100 183 N HN 0.420 nan 8.380 nan 0.000 0.443 184 L N 1.866 123.090 121.223 0.002 0.000 2.439 184 L HA 0.076 4.416 4.340 -0.000 0.000 0.269 184 L C 1.430 178.280 176.870 -0.034 0.000 1.179 184 L CA -0.068 54.768 54.840 -0.005 0.000 0.828 184 L CB 0.496 42.518 42.059 -0.061 0.000 1.106 184 L HN 0.654 nan 8.230 nan 0.000 0.467 185 I N 1.436 121.989 120.570 -0.027 0.000 2.546 185 I HA -0.105 4.064 4.170 -0.000 0.000 0.255 185 I C 0.841 176.919 176.117 -0.065 0.000 1.163 185 I CA 1.065 62.347 61.300 -0.029 0.000 1.457 185 I CB 0.012 38.007 38.000 -0.009 0.000 1.092 185 I HN 0.583 nan 8.210 nan 0.000 0.434 186 K N -0.044 120.286 120.400 -0.115 0.000 2.653 186 K HA 0.131 4.451 4.320 -0.000 0.000 0.274 186 K C -0.891 175.524 176.600 -0.309 0.000 0.974 186 K CA -0.571 55.616 56.287 -0.167 0.000 0.868 186 K CB 0.876 33.303 32.500 -0.122 0.000 1.408 186 K HN -0.150 nan 8.250 nan 0.000 0.397 187 T N 0.875 115.192 114.554 -0.396 0.000 2.802 187 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 187 T C 1.151 175.454 174.700 -0.661 0.000 1.053 187 T CA 0.695 62.359 62.100 -0.725 0.000 1.058 187 T CB 0.972 69.516 68.868 -0.541 0.000 0.988 187 T HN 1.030 nan 8.240 nan 0.000 0.539 188 G N -0.287 107.898 108.800 -1.025 0.000 2.792 188 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 188 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 188 G C -0.052 174.678 174.900 -0.284 0.000 1.322 188 G CA -0.000 44.823 45.100 -0.462 0.000 0.910 188 G HN 0.926 nan 8.290 nan 0.000 0.535 189 V N 0.538 120.266 119.914 -0.310 0.000 2.994 189 V HA 0.789 4.909 4.120 -0.000 0.000 0.318 189 V C -0.870 175.228 176.094 0.007 0.000 1.085 189 V CA -0.914 61.380 62.300 -0.010 0.000 0.998 189 V CB 1.767 33.611 31.823 0.035 0.000 1.063 189 V HN 0.429 nan 8.190 nan 0.000 0.447 190 W N 3.744 125.244 121.300 0.333 0.000 1.818 190 W HA 0.544 5.204 4.660 -0.000 0.000 0.334 190 W C 0.151 176.781 176.519 0.184 0.000 0.753 190 W CA -0.168 57.374 57.345 0.328 0.000 1.826 190 W CB 0.365 30.000 29.460 0.291 0.000 2.001 190 W HN 0.499 nan 8.180 nan 0.000 0.324 191 Q N 3.037 123.018 119.800 0.302 0.000 2.305 191 Q HA 0.477 4.817 4.340 -0.000 0.000 0.271 191 Q C -0.414 175.666 176.000 0.133 0.000 1.046 191 Q CA -0.633 55.291 55.803 0.201 0.000 0.798 191 Q CB 1.894 30.721 28.738 0.149 0.000 1.286 191 Q HN 0.481 nan 8.270 nan 0.000 0.435 192 I N -0.276 120.361 120.570 0.112 0.000 3.619 192 I HA 0.580 4.750 4.170 -0.000 0.000 0.284 192 I C -0.794 175.366 176.117 0.071 0.000 1.240 192 I CA -1.172 60.174 61.300 0.076 0.000 1.016 192 I CB 1.683 39.720 38.000 0.062 0.000 1.374 192 I HN 0.726 nan 8.210 nan 0.000 0.553 193 Q N 1.612 121.451 119.800 0.064 0.000 2.337 193 Q HA 0.583 4.923 4.340 -0.000 0.000 0.266 193 Q C -1.432 174.609 176.000 0.068 0.000 1.023 193 Q CA -0.776 55.067 55.803 0.066 0.000 0.829 193 Q CB 2.464 31.236 28.738 0.057 0.000 1.306 193 Q HN 0.750 nan 8.270 nan 0.000 0.449 194 M N 2.669 122.302 119.600 0.055 0.000 2.363 194 M HA 0.307 4.787 4.480 -0.000 0.000 0.343 194 M C 0.059 176.372 176.300 0.022 0.000 1.165 194 M CA -0.226 55.096 55.300 0.037 0.000 1.046 194 M CB 1.297 33.874 32.600 -0.038 0.000 1.648 194 M HN 0.820 nan 8.290 nan 0.000 0.452 195 K N 1.542 121.966 120.400 0.040 0.000 2.437 195 K HA 0.385 4.705 4.320 -0.000 0.000 0.205 195 K C -0.650 175.857 176.600 -0.155 0.000 1.026 195 K CA -0.032 56.259 56.287 0.006 0.000 1.153 195 K CB 0.424 32.967 32.500 0.072 0.000 0.863 195 K HN 0.885 nan 8.250 nan 0.000 0.502 196 G N 0.160 108.784 108.800 -0.293 0.000 2.326 196 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.299 196 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.299 196 G C -1.523 172.913 174.900 -0.773 0.000 1.643 196 G CA -1.052 43.678 45.100 -0.617 0.000 0.916 196 G HN -0.055 nan 8.290 nan 0.000 0.700 197 V N 1.594 121.154 119.914 -0.590 0.000 2.370 197 V HA 0.705 4.825 4.120 -0.000 0.000 0.279 197 V C 0.632 176.494 176.094 -0.387 0.000 1.029 197 V CA -0.473 61.459 62.300 -0.614 0.000 0.870 197 V CB 1.370 32.723 31.823 -0.783 0.000 0.984 197 V HN 0.817 nan 8.190 nan 0.000 0.451 198 S N 3.359 118.893 115.700 -0.276 0.000 2.549 198 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 198 S C -0.331 174.200 174.600 -0.116 0.000 1.115 198 S CA -0.520 57.616 58.200 -0.106 0.000 1.059 198 S CB 1.911 65.165 63.200 0.089 0.000 1.046 198 S HN 0.470 nan 8.310 nan 0.000 0.506 199 V N 3.414 123.287 119.914 -0.068 0.000 2.289 199 V HA 0.597 4.717 4.120 -0.000 0.000 0.272 199 V C 0.949 177.034 176.094 -0.015 0.000 1.026 199 V CA 0.397 62.668 62.300 -0.049 0.000 0.807 199 V CB -0.103 31.689 31.823 -0.051 0.000 1.044 199 V HN 1.233 nan 8.190 nan 0.000 0.443 200 G N 5.038 113.838 108.800 -0.001 0.000 2.687 200 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 200 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 200 G C 1.329 176.230 174.900 0.002 0.000 1.209 200 G CA 1.023 46.127 45.100 0.007 0.000 0.968 200 G HN 1.133 nan 8.290 nan 0.000 0.549 201 S N -0.081 115.620 115.700 0.001 0.000 2.425 201 S HA 0.403 4.873 4.470 -0.000 0.000 0.225 201 S C 1.069 175.675 174.600 0.010 0.000 1.024 201 S CA 1.455 59.656 58.200 0.001 0.000 0.951 201 S CB -0.026 63.173 63.200 -0.001 0.000 0.796 201 S HN 1.783 nan 8.310 nan 0.000 0.498 202 S N 1.049 116.751 115.700 0.004 0.000 2.513 202 S HA 0.527 4.997 4.470 -0.000 0.000 0.299 202 S C -0.491 174.100 174.600 -0.015 0.000 1.087 202 S CA -0.712 57.490 58.200 0.004 0.000 1.012 202 S CB 1.488 64.684 63.200 -0.006 0.000 1.044 202 S HN 0.145 nan 8.310 nan 0.000 0.485 203 T N 2.553 117.096 114.554 -0.018 0.000 2.934 203 T HA 0.234 4.584 4.350 -0.000 0.000 0.306 203 T C 0.791 175.437 174.700 -0.090 0.000 1.042 203 T CA 0.115 62.146 62.100 -0.114 0.000 1.145 203 T CB -0.178 68.571 68.868 -0.200 0.000 0.982 203 T HN 0.606 nan 8.240 nan 0.000 0.544 204 L N 3.181 124.340 121.223 -0.106 0.000 2.746 204 L HA 0.555 4.895 4.340 -0.000 0.000 0.230 204 L C 0.104 176.942 176.870 -0.053 0.000 1.034 204 L CA 0.550 55.352 54.840 -0.062 0.000 0.922 204 L CB -0.673 41.361 42.059 -0.042 0.000 1.496 204 L HN 0.370 nan 8.230 nan 0.000 0.498 205 L N 0.470 121.649 121.223 -0.072 0.000 2.344 205 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 205 L C 0.701 177.522 176.870 -0.082 0.000 1.035 205 L CA -0.651 54.185 54.840 -0.005 0.000 0.807 205 L CB 1.563 43.706 42.059 0.140 0.000 1.237 205 L HN 0.440 nan 8.230 nan 0.000 0.442 206 c N 0.954 119.556 118.600 0.005 0.000 4.588 206 c HA -0.143 4.427 4.570 -0.000 0.000 0.295 206 c C 1.814 175.859 174.090 -0.076 0.000 1.316 206 c CA 0.503 56.819 56.329 -0.021 0.000 2.041 206 c CB -1.989 40.472 42.510 -0.081 0.000 1.224 206 c HN 1.070 nan 8.230 nan 0.000 0.779 207 E N 0.195 120.363 120.200 -0.055 0.000 2.187 207 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 207 E C 0.851 177.433 176.600 -0.029 0.000 1.004 207 E CA 1.584 57.952 56.400 -0.053 0.000 0.813 207 E CB -0.004 29.676 29.700 -0.034 0.000 0.736 207 E HN 0.760 nan 8.360 nan 0.000 0.468 208 D N -0.645 119.750 120.400 -0.008 0.000 2.952 208 D HA 0.243 4.883 4.640 -0.000 0.000 0.373 208 D C -0.427 175.883 176.300 0.016 0.000 1.360 208 D CA 0.192 54.195 54.000 0.004 0.000 0.788 208 D CB 0.967 41.772 40.800 0.008 0.000 1.192 208 D HN 0.173 nan 8.370 nan 0.000 0.462 209 G N 1.000 109.809 108.800 0.015 0.000 2.907 209 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 209 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 209 G C -0.028 174.906 174.900 0.056 0.000 1.115 209 G CA -0.622 44.498 45.100 0.032 0.000 0.760 209 G HN 0.503 nan 8.290 nan 0.000 0.620 210 c N 0.780 119.425 118.600 0.075 0.000 3.314 210 c HA 0.911 5.481 4.570 -0.000 0.000 0.344 210 c C -0.233 173.941 174.090 0.140 0.000 1.461 210 c CA -1.386 55.025 56.329 0.137 0.000 1.249 210 c CB 1.010 43.663 42.510 0.238 0.000 1.632 210 c HN 1.156 nan 8.230 nan 0.000 0.452 211 L N 1.300 122.643 121.223 0.199 0.000 2.333 211 L HA 0.817 5.157 4.340 -0.000 0.000 0.269 211 L C 0.092 177.083 176.870 0.202 0.000 1.010 211 L CA -0.601 54.335 54.840 0.160 0.000 0.818 211 L CB 1.740 43.877 42.059 0.129 0.000 1.306 211 L HN 1.084 nan 8.230 nan 0.000 0.430 212 A N 3.070 125.972 122.820 0.136 0.000 2.411 212 A HA 0.544 4.864 4.320 -0.000 0.000 0.285 212 A C -0.905 176.738 177.584 0.098 0.000 1.129 212 A CA -0.402 51.709 52.037 0.122 0.000 0.736 212 A CB 0.976 19.991 19.000 0.026 0.000 1.186 212 A HN 0.672 nan 8.150 nan 0.000 0.445 213 L N 3.254 124.550 121.223 0.122 0.000 2.361 213 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 213 L C 0.329 177.254 176.870 0.091 0.000 1.113 213 L CA -0.336 54.588 54.840 0.140 0.000 0.849 213 L CB 1.378 43.521 42.059 0.140 0.000 1.155 213 L HN 0.601 nan 8.230 nan 0.000 0.452 214 V N 4.031 124.019 119.914 0.123 0.000 2.353 214 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 214 V C -0.572 175.577 176.094 0.091 0.000 1.049 214 V CA -0.275 62.063 62.300 0.063 0.000 0.896 214 V CB 1.320 33.193 31.823 0.083 0.000 1.025 214 V HN 0.777 nan 8.190 nan 0.000 0.475 215 D N 3.841 124.256 120.400 0.025 0.000 2.492 215 D HA 0.436 5.076 4.640 -0.000 0.000 0.248 215 D C 1.168 177.424 176.300 -0.073 0.000 1.101 215 D CA 0.195 54.190 54.000 -0.009 0.000 0.840 215 D CB 2.377 43.214 40.800 0.061 0.000 1.209 215 D HN 0.672 nan 8.370 nan 0.000 0.524 216 T N 0.153 114.567 114.554 -0.234 0.000 3.023 216 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 216 T C 1.517 176.258 174.700 0.067 0.000 1.093 216 T CA 0.390 62.311 62.100 -0.299 0.000 1.129 216 T CB 0.106 68.393 68.868 -0.967 0.000 0.899 216 T HN 0.361 nan 8.240 nan 0.000 0.491 217 G N 0.610 109.433 108.800 0.039 0.000 3.820 217 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 217 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 217 G C 0.014 174.955 174.900 0.067 0.000 1.152 217 G CA -0.119 45.020 45.100 0.065 0.000 0.921 217 G HN 0.762 nan 8.290 nan 0.000 0.544 218 A N -0.097 122.784 122.820 0.101 0.000 2.343 218 A HA 0.676 4.996 4.320 -0.000 0.000 0.308 218 A C 1.078 178.750 177.584 0.147 0.000 1.092 218 A CA -0.174 51.922 52.037 0.099 0.000 0.751 218 A CB 1.323 20.386 19.000 0.105 0.000 1.203 218 A HN 0.168 nan 8.150 nan 0.000 0.452 219 S N 1.323 117.079 115.700 0.094 0.000 2.345 219 S HA 0.010 4.480 4.470 -0.000 0.000 0.220 219 S C 0.408 175.255 174.600 0.412 0.000 1.031 219 S CA 1.144 59.452 58.200 0.180 0.000 0.996 219 S CB -0.356 62.843 63.200 -0.001 0.000 0.882 219 S HN 0.684 nan 8.310 nan 0.000 0.445 220 Y N 0.582 120.959 120.300 0.127 0.000 2.534 220 Y HA 0.558 5.108 4.550 -0.000 0.000 0.329 220 Y C 0.466 176.450 175.900 0.141 0.000 1.154 220 Y CA -2.852 55.327 58.100 0.132 0.000 1.192 220 Y CB 0.103 38.601 38.460 0.062 0.000 1.275 220 Y HN 0.019 nan 8.280 nan 0.000 0.491 221 I N 1.808 122.562 120.570 0.307 0.000 2.575 221 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 221 I C 0.246 176.542 176.117 0.297 0.000 1.085 221 I CA 0.197 61.649 61.300 0.252 0.000 1.403 221 I CB 0.668 38.808 38.000 0.234 0.000 1.409 221 I HN 0.571 nan 8.210 nan 0.000 0.557 222 S N 3.984 119.847 115.700 0.271 0.000 2.570 222 S HA 0.917 5.387 4.470 -0.000 0.000 0.286 222 S C -0.531 174.058 174.600 -0.017 0.000 1.099 222 S CA -0.581 57.722 58.200 0.172 0.000 0.913 222 S CB 2.161 65.460 63.200 0.164 0.000 1.085 222 S HN 0.837 nan 8.310 nan 0.000 0.480 223 G N 0.602 109.196 108.800 -0.343 0.000 2.798 223 G HA2 0.653 4.613 3.960 -0.000 0.000 0.286 223 G HA3 0.653 4.613 3.960 -0.000 0.000 0.286 223 G C -0.514 174.060 174.900 -0.543 0.000 1.389 223 G CA -0.454 44.048 45.100 -0.997 0.000 0.894 223 G HN 1.411 nan 8.290 nan 0.000 0.488 224 S N -1.009 114.352 115.700 -0.565 0.000 2.580 224 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 224 S C 1.395 175.876 174.600 -0.197 0.000 1.329 224 S CA 0.586 58.621 58.200 -0.275 0.000 1.036 224 S CB 1.284 64.366 63.200 -0.196 0.000 0.919 224 S HN 0.530 nan 8.310 nan 0.000 0.515 225 T N 2.776 117.269 114.554 -0.101 0.000 2.714 225 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 225 T C 1.905 176.578 174.700 -0.044 0.000 1.036 225 T CA 2.322 64.395 62.100 -0.046 0.000 1.148 225 T CB -0.786 68.069 68.868 -0.021 0.000 0.856 225 T HN 0.864 nan 8.240 nan 0.000 0.462 226 S N 0.942 116.605 115.700 -0.062 0.000 2.446 226 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 226 S C 2.366 176.932 174.600 -0.057 0.000 1.016 226 S CA 0.878 59.051 58.200 -0.045 0.000 0.943 226 S CB -0.166 63.013 63.200 -0.036 0.000 0.786 226 S HN 0.683 nan 8.310 nan 0.000 0.508 227 S N 2.081 117.713 115.700 -0.112 0.000 2.387 227 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 227 S C 1.706 176.250 174.600 -0.094 0.000 1.041 227 S CA 0.167 58.317 58.200 -0.083 0.000 0.959 227 S CB -0.566 62.593 63.200 -0.068 0.000 0.843 227 S HN 0.246 nan 8.310 nan 0.000 0.488 228 I N 2.975 123.429 120.570 -0.194 0.000 2.264 228 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 228 I C 2.618 178.627 176.117 -0.180 0.000 1.111 228 I CA 0.973 62.165 61.300 -0.180 0.000 1.382 228 I CB -1.372 36.526 38.000 -0.172 0.000 1.060 228 I HN 0.421 nan 8.210 nan 0.000 0.418 229 E N 0.522 120.670 120.200 -0.087 0.000 2.058 229 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 229 E C 2.149 178.717 176.600 -0.054 0.000 0.997 229 E CA 1.396 57.776 56.400 -0.033 0.000 0.801 229 E CB -0.056 29.657 29.700 0.021 0.000 0.746 229 E HN 0.488 nan 8.360 nan 0.000 0.450 230 K N 0.705 121.081 120.400 -0.040 0.000 2.032 230 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 230 K C 2.203 178.774 176.600 -0.049 0.000 1.048 230 K CA 0.988 57.258 56.287 -0.027 0.000 0.927 230 K CB -0.307 32.190 32.500 -0.006 0.000 0.712 230 K HN 0.018 nan 8.250 nan 0.000 0.441 231 L N 0.545 121.730 121.223 -0.063 0.000 2.042 231 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 231 L C 1.979 178.756 176.870 -0.156 0.000 1.076 231 L CA 1.599 56.388 54.840 -0.085 0.000 0.749 231 L CB -0.177 41.860 42.059 -0.037 0.000 0.893 231 L HN 0.210 nan 8.230 nan 0.000 0.432 232 M N -1.129 118.318 119.600 -0.255 0.000 2.394 232 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 232 M C 2.100 178.339 176.300 -0.102 0.000 1.073 232 M CA 1.174 56.301 55.300 -0.288 0.000 1.111 232 M CB -1.093 31.079 32.600 -0.713 0.000 1.401 232 M HN 0.355 nan 8.290 nan 0.000 0.448 233 E N 0.423 120.585 120.200 -0.063 0.000 2.072 233 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 233 E C 2.073 178.665 176.600 -0.014 0.000 0.985 233 E CA 1.267 57.657 56.400 -0.016 0.000 0.801 233 E CB -0.001 29.694 29.700 -0.007 0.000 0.750 233 E HN 0.493 nan 8.360 nan 0.000 0.452 234 A N 0.483 123.286 122.820 -0.028 0.000 1.969 234 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 234 A C 1.967 179.547 177.584 -0.006 0.000 1.169 234 A CA 0.937 52.963 52.037 -0.018 0.000 0.635 234 A CB -0.211 18.773 19.000 -0.027 0.000 0.810 234 A HN 0.090 nan 8.150 nan 0.000 0.445 235 L N -1.296 119.918 121.223 -0.015 0.000 2.049 235 L HA 0.207 4.547 4.340 -0.000 0.000 0.203 235 L C 1.796 178.684 176.870 0.031 0.000 1.074 235 L CA 1.790 56.639 54.840 0.014 0.000 0.749 235 L CB -1.111 40.946 42.059 -0.004 0.000 0.907 235 L HN 0.715 nan 8.230 nan 0.000 0.439 236 G N -1.079 107.736 108.800 0.024 0.000 2.270 236 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.224 236 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.224 236 G C 0.206 175.146 174.900 0.066 0.000 1.079 236 G CA 0.005 45.130 45.100 0.042 0.000 0.807 236 G HN 0.616 nan 8.290 nan 0.000 0.492 237 A N -0.824 122.039 122.820 0.072 0.000 2.279 237 A HA 1.059 5.379 4.320 -0.000 0.000 0.303 237 A C 0.366 178.073 177.584 0.204 0.000 1.108 237 A CA 0.702 52.816 52.037 0.128 0.000 0.830 237 A CB 1.082 20.144 19.000 0.104 0.000 1.106 237 A HN 1.877 nan 8.150 nan 0.000 0.493 238 K N 1.828 122.370 120.400 0.236 0.000 2.378 238 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 238 K C -0.382 176.303 176.600 0.143 0.000 0.931 238 K CA -0.947 55.460 56.287 0.199 0.000 0.794 238 K CB 0.955 33.515 32.500 0.099 0.000 1.181 238 K HN 0.645 nan 8.250 nan 0.000 0.425 239 K N 2.117 122.461 120.400 -0.094 0.000 2.401 239 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 239 K C -0.021 176.456 176.600 -0.205 0.000 1.018 239 K CA -0.125 55.839 56.287 -0.538 0.000 0.981 239 K CB 0.984 33.063 32.500 -0.701 0.000 0.933 239 K HN 0.819 nan 8.250 nan 0.000 0.477 243 F N -0.414 119.496 119.950 -0.067 0.000 1.892 243 F HA 0.255 4.782 4.527 -0.000 0.000 0.225 243 F C 0.136 175.850 175.800 -0.143 0.000 1.263 243 F CA -0.364 57.602 58.000 -0.057 0.000 1.272 243 F CB -0.222 38.790 39.000 0.020 0.000 1.967 243 F HN -0.054 nan 8.300 nan 0.000 0.150 244 D N -0.781 119.686 120.400 0.111 0.000 2.494 244 D HA 0.246 4.886 4.640 -0.000 0.000 0.259 244 D C -1.402 174.874 176.300 -0.039 0.000 1.109 244 D CA -0.537 53.441 54.000 -0.036 0.000 1.040 244 D CB 0.005 40.951 40.800 0.244 0.000 1.175 244 D HN 0.080 nan 8.370 nan 0.000 0.584 245 Y N -0.465 119.886 120.300 0.086 0.000 2.393 245 Y HA 0.389 4.939 4.550 -0.000 0.000 0.338 245 Y C 0.667 176.634 175.900 0.111 0.000 1.029 245 Y CA -0.701 57.447 58.100 0.079 0.000 1.239 245 Y CB 0.815 39.304 38.460 0.049 0.000 1.170 245 Y HN 0.288 nan 8.280 nan 0.000 0.515 246 V N 1.716 121.762 119.914 0.220 0.000 3.177 246 V HA 0.865 4.985 4.120 -0.000 0.000 0.319 246 V C -0.715 175.469 176.094 0.150 0.000 1.125 246 V CA -0.978 61.429 62.300 0.177 0.000 1.029 246 V CB 1.812 33.724 31.823 0.148 0.000 1.119 246 V HN 0.490 nan 8.190 nan 0.000 0.452 247 V N -0.005 119.982 119.914 0.122 0.000 3.130 247 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 247 V C -0.463 175.678 176.094 0.078 0.000 1.158 247 V CA -1.051 61.308 62.300 0.098 0.000 1.029 247 V CB 2.368 34.246 31.823 0.093 0.000 1.057 247 V HN 1.021 nan 8.190 nan 0.000 0.436 248 K N 1.887 122.324 120.400 0.062 0.000 2.273 248 K HA 0.225 4.545 4.320 -0.000 0.000 0.287 248 K C 0.982 177.608 176.600 0.043 0.000 1.089 248 K CA -0.259 56.058 56.287 0.050 0.000 0.909 248 K CB 0.280 32.805 32.500 0.041 0.000 1.123 248 K HN 0.903 nan 8.250 nan 0.000 0.473 249 c N 2.598 121.226 118.600 0.046 0.000 2.304 249 c HA -0.297 4.273 4.570 -0.000 0.000 0.269 249 c C 2.416 176.520 174.090 0.024 0.000 1.136 249 c CA 1.584 57.935 56.329 0.037 0.000 1.796 249 c CB -1.215 41.318 42.510 0.039 0.000 2.017 249 c HN 1.005 nan 8.230 nan 0.000 0.431 250 N N 1.757 120.470 118.700 0.022 0.000 2.242 250 N HA -0.256 4.484 4.740 -0.000 0.000 0.193 250 N C 0.967 176.484 175.510 0.011 0.000 1.000 250 N CA 2.195 55.254 53.050 0.015 0.000 0.885 250 N CB -0.819 37.678 38.487 0.016 0.000 0.988 250 N HN 0.752 nan 8.380 nan 0.000 0.444 251 E N -0.576 119.633 120.200 0.016 0.000 2.463 251 E HA 0.144 4.494 4.350 -0.000 0.000 0.193 251 E C 1.691 178.295 176.600 0.007 0.000 1.041 251 E CA 0.075 56.484 56.400 0.015 0.000 0.879 251 E CB 0.170 29.886 29.700 0.026 0.000 0.997 251 E HN 0.514 nan 8.360 nan 0.000 0.478 252 G N 3.029 111.826 108.800 -0.006 0.000 2.587 252 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 252 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 252 G C -0.785 174.079 174.900 -0.060 0.000 1.240 252 G CA 0.527 45.603 45.100 -0.039 0.000 0.794 252 G HN 0.192 nan 8.290 nan 0.000 0.580 253 P HA -0.103 nan 4.420 nan 0.000 0.220 253 P C 1.708 178.989 177.300 -0.031 0.000 1.142 253 P CA 1.589 64.661 63.100 -0.046 0.000 0.801 253 P CB -0.207 31.475 31.700 -0.029 0.000 0.764 254 T N -1.099 113.445 114.554 -0.017 0.000 2.985 254 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 254 T C 0.806 175.513 174.700 0.011 0.000 1.076 254 T CA 0.170 62.269 62.100 -0.000 0.000 1.135 254 T CB -0.450 68.423 68.868 0.008 0.000 0.890 254 T HN -0.010 nan 8.240 nan 0.000 0.480 255 L N 2.945 124.176 121.223 0.014 0.000 2.426 255 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 255 L C -2.027 174.888 176.870 0.075 0.000 1.169 255 L CA -2.048 52.830 54.840 0.063 0.000 0.836 255 L CB -0.175 41.955 42.059 0.118 0.000 1.112 255 L HN -0.004 nan 8.230 nan 0.000 0.465 256 P HA 0.098 nan 4.420 nan 0.000 0.271 256 P C -0.981 176.415 177.300 0.159 0.000 1.216 256 P CA -0.398 62.757 63.100 0.092 0.000 0.776 256 P CB 0.433 32.171 31.700 0.064 0.000 0.881 257 D N 1.564 122.035 120.400 0.117 0.000 2.423 257 D HA 0.097 4.737 4.640 -0.000 0.000 0.238 257 D C 0.269 176.649 176.300 0.133 0.000 1.142 257 D CA 0.555 54.648 54.000 0.155 0.000 0.884 257 D CB 0.295 41.144 40.800 0.082 0.000 1.199 257 D HN 0.142 nan 8.370 nan 0.000 0.438 258 I N 1.259 121.925 120.570 0.159 0.000 2.377 258 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 258 I C 0.047 176.147 176.117 -0.028 0.000 0.987 258 I CA -0.357 60.926 61.300 -0.029 0.000 1.185 258 I CB 1.337 39.245 38.000 -0.153 0.000 1.341 258 I HN 0.079 nan 8.210 nan 0.000 0.455 259 S N 6.252 121.853 115.700 -0.164 0.000 2.596 259 S HA 0.560 5.030 4.470 -0.000 0.000 0.318 259 S C -0.662 173.888 174.600 -0.083 0.000 1.097 259 S CA -0.396 57.773 58.200 -0.052 0.000 1.080 259 S CB 0.656 63.864 63.200 0.013 0.000 0.991 259 S HN 0.250 nan 8.310 nan 0.000 0.471 260 F N 3.033 123.064 119.950 0.136 0.000 2.350 260 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 260 F C 0.637 176.547 175.800 0.184 0.000 1.122 260 F CA -0.752 57.314 58.000 0.111 0.000 1.139 260 F CB 0.265 39.291 39.000 0.043 0.000 1.220 260 F HN 0.530 nan 8.300 nan 0.000 0.499 261 H N 4.754 123.869 119.070 0.076 0.000 3.232 261 H HA 0.294 4.850 4.556 -0.000 0.000 0.254 261 H C -0.506 174.908 175.328 0.143 0.000 1.213 261 H CA 0.061 56.150 56.048 0.068 0.000 1.503 261 H CB -0.232 29.524 29.762 -0.010 0.000 1.563 261 H HN 0.454 nan 8.280 nan 0.000 0.490 262 L N 1.540 122.978 121.223 0.358 0.000 2.319 262 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 262 L C 0.830 177.959 176.870 0.431 0.000 1.005 262 L CA -0.968 54.089 54.840 0.363 0.000 0.828 262 L CB 1.779 44.038 42.059 0.333 0.000 1.227 262 L HN 0.776 nan 8.230 nan 0.000 0.415 263 G N 2.275 111.263 108.800 0.314 0.000 2.352 263 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.283 263 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.283 263 G C 1.063 176.164 174.900 0.334 0.000 0.946 263 G CA 0.722 46.027 45.100 0.342 0.000 1.317 263 G HN 1.344 nan 8.290 nan 0.000 0.478 264 G N 0.240 109.144 108.800 0.174 0.000 2.855 264 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.231 264 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.231 264 G C 0.862 175.728 174.900 -0.058 0.000 1.242 264 G CA 1.399 46.539 45.100 0.066 0.000 0.789 264 G HN 1.150 nan 8.290 nan 0.000 0.517 265 K N 1.284 121.584 120.400 -0.167 0.000 2.107 265 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 265 K C -0.252 176.166 176.600 -0.303 0.000 1.012 265 K CA -0.392 55.686 56.287 -0.348 0.000 0.920 265 K CB 0.946 33.054 32.500 -0.654 0.000 1.033 265 K HN 0.328 nan 8.250 nan 0.000 0.478 266 E N 1.599 121.548 120.200 -0.417 0.000 2.151 266 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 266 E C -1.001 175.313 176.600 -0.477 0.000 0.936 266 E CA -0.538 55.664 56.400 -0.330 0.000 0.777 266 E CB 0.974 30.486 29.700 -0.314 0.000 1.108 266 E HN 0.376 nan 8.360 nan 0.000 0.401 267 Y N 1.176 121.416 120.300 -0.100 0.000 2.518 267 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 267 Y C 0.413 176.385 175.900 0.120 0.000 0.982 267 Y CA -0.236 57.699 58.100 -0.274 0.000 1.234 267 Y CB 1.038 39.158 38.460 -0.567 0.000 1.114 267 Y HN 0.122 nan 8.280 nan 0.000 0.515 268 T N 5.421 120.139 114.554 0.274 0.000 2.758 268 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 268 T C -0.556 174.304 174.700 0.267 0.000 0.981 268 T CA -0.538 61.709 62.100 0.245 0.000 0.965 268 T CB 0.543 69.474 68.868 0.104 0.000 0.927 268 T HN 0.245 nan 8.240 nan 0.000 0.448 269 L N 4.171 125.565 121.223 0.285 0.000 2.296 269 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 269 L C 1.014 178.028 176.870 0.239 0.000 1.023 269 L CA -0.247 54.744 54.840 0.251 0.000 0.812 269 L CB 1.605 43.897 42.059 0.390 0.000 1.223 269 L HN 0.803 nan 8.230 nan 0.000 0.421 270 T N -0.872 113.737 114.554 0.092 0.000 2.884 270 T HA 0.295 4.645 4.350 -0.000 0.000 0.277 270 T C 1.275 175.777 174.700 -0.331 0.000 0.976 270 T CA -0.318 61.777 62.100 -0.008 0.000 0.956 270 T CB 1.206 70.043 68.868 -0.053 0.000 1.113 270 T HN 0.400 nan 8.240 nan 0.000 0.554 271 S N 0.515 115.880 115.700 -0.558 0.000 2.368 271 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 271 S C 2.514 176.788 174.600 -0.543 0.000 1.044 271 S CA 1.711 59.366 58.200 -0.907 0.000 1.062 271 S CB -1.314 61.615 63.200 -0.452 0.000 0.931 271 S HN 0.928 nan 8.310 nan 0.000 0.440 272 A N 1.892 124.542 122.820 -0.284 0.000 1.954 272 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 272 A C 1.663 179.161 177.584 -0.142 0.000 1.199 272 A CA 2.248 54.187 52.037 -0.164 0.000 0.657 272 A CB -0.737 18.199 19.000 -0.106 0.000 0.823 272 A HN 0.629 nan 8.150 nan 0.000 0.463 273 D N -2.409 117.898 120.400 -0.155 0.000 2.346 273 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 273 D C 1.595 177.875 176.300 -0.032 0.000 1.001 273 D CA 1.323 55.282 54.000 -0.069 0.000 0.871 273 D CB -0.167 40.613 40.800 -0.033 0.000 0.943 273 D HN 0.842 nan 8.370 nan 0.000 0.518 274 Y N 0.670 120.916 120.300 -0.090 0.000 2.422 274 Y HA 0.248 4.798 4.550 -0.000 0.000 0.291 274 Y C 1.169 176.876 175.900 -0.322 0.000 1.144 274 Y CA -0.479 57.520 58.100 -0.169 0.000 1.208 274 Y CB -0.686 37.721 38.460 -0.088 0.000 1.195 274 Y HN -0.367 nan 8.280 nan 0.000 0.535 275 V N 2.267 122.002 119.914 -0.299 0.000 2.924 275 V HA -0.054 4.066 4.120 -0.000 0.000 0.305 275 V C -0.700 175.264 176.094 -0.217 0.000 1.073 275 V CA -0.229 61.934 62.300 -0.228 0.000 1.098 275 V CB 0.197 31.928 31.823 -0.154 0.000 1.000 275 V HN 0.221 nan 8.190 nan 0.000 0.484 276 F N 2.320 122.283 119.950 0.021 0.000 2.461 276 F HA 0.320 4.847 4.527 -0.000 0.000 0.321 276 F C 1.019 176.828 175.800 0.014 0.000 1.203 276 F CA -0.744 57.269 58.000 0.021 0.000 1.238 276 F CB -0.037 38.987 39.000 0.041 0.000 1.528 276 F HN 0.446 nan 8.300 nan 0.000 0.554 277 Q N 2.027 121.916 119.800 0.149 0.000 2.514 277 Q HA -0.063 4.277 4.340 -0.000 0.000 0.243 277 Q C 0.977 177.027 176.000 0.085 0.000 1.339 277 Q CA 0.252 56.106 55.803 0.086 0.000 0.879 277 Q CB 0.288 29.046 28.738 0.032 0.000 1.625 277 Q HN 0.564 nan 8.270 nan 0.000 0.542 278 E N 2.261 122.516 120.200 0.091 0.000 2.006 278 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 278 E C 0.803 177.425 176.600 0.036 0.000 0.993 278 E CA 0.710 57.143 56.400 0.055 0.000 0.808 278 E CB -0.004 29.721 29.700 0.043 0.000 0.764 278 E HN 0.522 nan 8.360 nan 0.000 0.449 279 K N -0.289 120.124 120.400 0.022 0.000 3.186 279 K HA -0.248 4.072 4.320 -0.000 0.000 0.300 279 K C 0.247 176.864 176.600 0.029 0.000 1.144 279 K CA 1.540 57.841 56.287 0.024 0.000 0.921 279 K CB -0.595 31.917 32.500 0.019 0.000 1.252 279 K HN -0.057 nan 8.250 nan 0.000 0.418 280 K N 0.288 120.707 120.400 0.032 0.000 2.281 280 K HA 0.512 4.832 4.320 -0.000 0.000 0.242 280 K C -0.520 176.109 176.600 0.049 0.000 0.971 280 K CA -0.580 55.731 56.287 0.040 0.000 0.834 280 K CB 1.293 33.817 32.500 0.039 0.000 1.181 280 K HN -0.034 nan 8.250 nan 0.000 0.435 281 L N 1.981 123.240 121.223 0.060 0.000 2.272 281 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 281 L C -0.621 176.304 176.870 0.091 0.000 1.032 281 L CA -0.904 53.980 54.840 0.074 0.000 0.810 281 L CB 1.381 43.488 42.059 0.081 0.000 1.205 281 L HN 0.548 nan 8.230 nan 0.000 0.422 282 c N 1.599 120.257 118.600 0.097 0.000 2.398 282 c HA 0.514 5.084 4.570 -0.000 0.000 0.364 282 c C 1.016 175.199 174.090 0.154 0.000 1.219 282 c CA -0.454 55.950 56.329 0.125 0.000 2.312 282 c CB 1.437 44.012 42.510 0.108 0.000 2.428 282 c HN 0.797 nan 8.230 nan 0.000 0.564 283 T N 2.623 117.308 114.554 0.219 0.000 2.909 283 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 283 T C -0.456 174.335 174.700 0.152 0.000 1.002 283 T CA -0.543 61.706 62.100 0.248 0.000 1.074 283 T CB 0.354 69.428 68.868 0.344 0.000 0.984 283 T HN 0.508 nan 8.240 nan 0.000 0.495 284 L N 2.334 123.618 121.223 0.100 0.000 2.379 284 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 284 L C 0.955 177.606 176.870 -0.364 0.000 1.084 284 L CA -1.285 53.501 54.840 -0.090 0.000 0.802 284 L CB 1.045 43.127 42.059 0.038 0.000 1.175 284 L HN 0.898 nan 8.230 nan 0.000 0.448 285 A N 3.915 126.285 122.820 -0.749 0.000 3.258 285 A HA 0.602 4.922 4.320 -0.000 0.000 0.275 285 A C -0.040 177.039 177.584 -0.843 0.000 1.452 285 A CA -0.129 51.100 52.037 -1.346 0.000 1.120 285 A CB -0.732 17.503 19.000 -1.275 0.000 1.107 285 A HN 0.591 nan 8.150 nan 0.000 0.651 286 I N -0.619 119.735 120.570 -0.361 0.000 2.647 286 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 286 I C -0.418 175.953 176.117 0.424 0.000 1.078 286 I CA -0.441 60.902 61.300 0.071 0.000 1.048 286 I CB 2.152 40.175 38.000 0.038 0.000 1.239 286 I HN 0.363 nan 8.210 nan 0.000 0.421 287 H N 2.493 121.724 119.070 0.268 0.000 2.928 287 H HA 0.667 5.223 4.556 -0.000 0.000 0.371 287 H C -0.818 174.607 175.328 0.163 0.000 1.186 287 H CA -1.155 55.066 56.048 0.290 0.000 1.134 287 H CB 2.430 32.404 29.762 0.353 0.000 1.824 287 H HN 0.689 nan 8.280 nan 0.000 0.554 288 A N 2.430 125.358 122.820 0.180 0.000 2.320 288 A HA 0.460 4.780 4.320 -0.000 0.000 0.287 288 A C -0.441 177.188 177.584 0.075 0.000 1.181 288 A CA -0.148 51.932 52.037 0.073 0.000 0.831 288 A CB -0.032 19.009 19.000 0.068 0.000 1.102 288 A HN 0.579 nan 8.150 nan 0.000 0.513 289 M N 3.197 122.814 119.600 0.028 0.000 2.164 289 M HA 0.241 4.720 4.480 -0.000 0.000 0.260 289 M C -1.866 174.438 176.300 0.007 0.000 0.974 289 M CA -0.058 55.272 55.300 0.050 0.000 1.020 289 M CB 1.712 34.373 32.600 0.102 0.000 1.903 289 M HN 0.631 nan 8.290 nan 0.000 0.469 290 D N 5.797 126.201 120.400 0.008 0.000 2.365 290 D HA 0.304 4.944 4.640 -0.000 0.000 0.237 290 D C -0.324 175.983 176.300 0.013 0.000 1.190 290 D CA 0.182 54.178 54.000 -0.006 0.000 0.867 290 D CB 0.875 41.670 40.800 -0.009 0.000 1.050 290 D HN 0.550 nan 8.370 nan 0.000 0.491 291 I N 4.443 125.021 120.570 0.013 0.000 2.474 291 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 291 I C -1.975 174.157 176.117 0.026 0.000 1.048 291 I CA -1.545 59.774 61.300 0.032 0.000 1.383 291 I CB 0.861 38.889 38.000 0.046 0.000 1.412 291 I HN 0.048 nan 8.210 nan 0.000 0.531 292 P HA 0.284 nan 4.420 nan 0.000 0.282 292 P C -2.577 174.738 177.300 0.025 0.000 1.249 292 P CA -1.829 61.285 63.100 0.024 0.000 0.806 292 P CB 0.112 31.826 31.700 0.023 0.000 0.984 293 P HA 0.085 nan 4.420 nan 0.000 0.267 293 P C -1.656 175.654 177.300 0.017 0.000 1.205 293 P CA -0.776 62.334 63.100 0.018 0.000 0.765 293 P CB -0.266 31.442 31.700 0.013 0.000 0.828 294 P HA -0.056 nan 4.420 nan 0.000 0.218 294 P C 1.478 178.793 177.300 0.026 0.000 1.151 294 P CA 1.105 64.215 63.100 0.017 0.000 0.850 294 P CB -0.255 31.452 31.700 0.012 0.000 0.801 295 T N -1.251 113.324 114.554 0.035 0.000 2.849 295 T HA 0.027 4.377 4.350 -0.000 0.000 0.270 295 T C 1.007 175.740 174.700 0.055 0.000 1.066 295 T CA 1.278 63.408 62.100 0.050 0.000 1.130 295 T CB -1.004 67.903 68.868 0.065 0.000 0.864 295 T HN 0.179 nan 8.240 nan 0.000 0.481 296 G N 0.806 109.632 108.800 0.044 0.000 2.509 296 G HA2 0.619 4.579 3.960 -0.000 0.000 0.328 296 G HA3 0.619 4.579 3.960 -0.000 0.000 0.328 296 G C -3.046 171.873 174.900 0.031 0.000 1.194 296 G CA -1.651 43.473 45.100 0.039 0.000 0.967 296 G HN 0.130 nan 8.290 nan 0.000 0.488 297 P HA 0.349 nan 4.420 nan 0.000 0.276 297 P C -0.305 177.023 177.300 0.047 0.000 1.230 297 P CA 0.173 63.285 63.100 0.019 0.000 0.776 297 P CB 1.582 33.282 31.700 0.002 0.000 0.888 298 T N 2.019 116.600 114.554 0.045 0.000 2.894 298 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 298 T C -1.287 173.474 174.700 0.100 0.000 1.208 298 T CA -0.520 61.646 62.100 0.110 0.000 1.016 298 T CB 0.411 69.349 68.868 0.117 0.000 1.192 298 T HN 0.097 nan 8.240 nan 0.000 0.491 299 W N 1.792 123.124 121.300 0.055 0.000 2.089 299 W HA 0.651 5.311 4.660 -0.000 0.000 0.362 299 W C 0.174 176.714 176.519 0.034 0.000 1.362 299 W CA -0.116 57.266 57.345 0.062 0.000 1.460 299 W CB 0.771 30.284 29.460 0.088 0.000 1.204 299 W HN 0.779 nan 8.180 nan 0.000 0.657 300 A N 2.056 125.057 122.820 0.301 0.000 2.611 300 A HA 0.516 4.836 4.320 -0.000 0.000 0.282 300 A C -1.476 176.154 177.584 0.075 0.000 1.114 300 A CA -0.773 51.355 52.037 0.152 0.000 0.800 300 A CB -0.127 18.952 19.000 0.132 0.000 1.325 300 A HN 0.544 nan 8.150 nan 0.000 0.411 301 L N 2.885 124.056 121.223 -0.087 0.000 2.361 301 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 301 L C 1.129 177.969 176.870 -0.050 0.000 1.113 301 L CA -0.011 54.687 54.840 -0.237 0.000 0.849 301 L CB 0.615 42.228 42.059 -0.743 0.000 1.155 301 L HN 0.743 nan 8.230 nan 0.000 0.452 302 G N 1.498 110.339 108.800 0.067 0.000 2.782 302 G HA2 0.482 4.441 3.960 -0.000 0.000 0.201 302 G HA3 0.482 4.441 3.960 -0.000 0.000 0.201 302 G C 0.898 175.915 174.900 0.195 0.000 1.374 302 G CA 0.016 45.202 45.100 0.143 0.000 1.039 302 G HN 0.653 nan 8.290 nan 0.000 0.576 303 A N -1.132 121.862 122.820 0.289 0.000 2.024 303 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 303 A C 2.389 180.155 177.584 0.304 0.000 1.164 303 A CA 2.619 54.882 52.037 0.376 0.000 0.643 303 A CB -1.115 18.124 19.000 0.398 0.000 0.806 303 A HN 0.545 nan 8.150 nan 0.000 0.451 304 T N -0.936 113.797 114.554 0.297 0.000 2.684 304 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 304 T C 1.636 176.454 174.700 0.197 0.000 1.036 304 T CA 1.697 63.939 62.100 0.236 0.000 1.148 304 T CB -0.384 68.598 68.868 0.191 0.000 0.863 304 T HN 0.524 nan 8.240 nan 0.000 0.436 305 F N 1.213 121.183 119.950 0.034 0.000 2.234 305 F HA 0.244 4.771 4.527 -0.000 0.000 0.296 305 F C 1.938 177.741 175.800 0.004 0.000 1.089 305 F CA 0.362 58.357 58.000 -0.008 0.000 1.343 305 F CB -0.288 38.603 39.000 -0.181 0.000 1.040 305 F HN 0.035 nan 8.300 nan 0.000 0.498 306 I N -0.029 120.667 120.570 0.209 0.000 2.493 306 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 306 I C 2.406 178.515 176.117 -0.014 0.000 1.160 306 I CA 0.940 62.273 61.300 0.054 0.000 1.445 306 I CB -0.505 37.398 38.000 -0.162 0.000 1.086 306 I HN 0.120 nan 8.210 nan 0.000 0.433 307 R N 0.851 121.364 120.500 0.022 0.000 2.096 307 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 307 R C 2.282 178.524 176.300 -0.097 0.000 1.127 307 R CA 1.536 57.632 56.100 -0.008 0.000 0.968 307 R CB -0.073 30.258 30.300 0.052 0.000 0.861 307 R HN 0.224 nan 8.270 nan 0.000 0.440 308 K N -0.509 119.737 120.400 -0.255 0.000 2.021 308 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 308 K C -0.214 175.957 176.600 -0.715 0.000 1.047 308 K CA 0.897 56.833 56.287 -0.585 0.000 0.943 308 K CB 0.229 32.175 32.500 -0.924 0.000 0.725 308 K HN -0.090 nan 8.250 nan 0.000 0.439 309 F N 1.154 120.941 119.950 -0.271 0.000 2.293 309 F HA 0.202 4.729 4.527 -0.000 0.000 0.370 309 F C -0.544 175.307 175.800 0.085 0.000 1.090 309 F CA -1.229 56.682 58.000 -0.149 0.000 1.133 309 F CB 0.077 38.815 39.000 -0.437 0.000 1.360 309 F HN -0.028 nan 8.300 nan 0.000 0.489 310 Y N 2.831 123.246 120.300 0.191 0.000 2.954 310 Y HA -0.092 4.458 4.550 -0.000 0.000 0.351 310 Y C 0.507 176.561 175.900 0.257 0.000 1.282 310 Y CA 0.478 58.714 58.100 0.227 0.000 1.614 310 Y CB 0.100 38.671 38.460 0.184 0.000 1.183 310 Y HN 0.533 nan 8.280 nan 0.000 0.566 311 T N 7.454 121.991 114.554 -0.027 0.000 2.795 311 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 311 T C -0.610 173.896 174.700 -0.323 0.000 0.980 311 T CA -0.819 61.216 62.100 -0.109 0.000 1.012 311 T CB 0.943 69.696 68.868 -0.191 0.000 0.936 311 T HN 0.610 nan 8.240 nan 0.000 0.457 312 E N 2.979 122.912 120.200 -0.444 0.000 2.114 312 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 312 E C -1.204 174.889 176.600 -0.846 0.000 0.896 312 E CA -0.641 55.434 56.400 -0.541 0.000 0.750 312 E CB 0.516 29.859 29.700 -0.595 0.000 1.121 312 E HN 0.447 nan 8.360 nan 0.000 0.413 313 F N 3.206 122.692 119.950 -0.772 0.000 2.375 313 F HA 0.142 4.669 4.527 -0.000 0.000 0.362 313 F C 0.699 176.181 175.800 -0.529 0.000 1.129 313 F CA -0.539 56.838 58.000 -1.038 0.000 1.154 313 F CB 0.700 38.352 39.000 -2.246 0.000 1.205 313 F HN 0.306 nan 8.300 nan 0.000 0.513 314 D N 4.257 124.654 120.400 -0.005 0.000 2.479 314 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 314 D C 1.343 177.817 176.300 0.290 0.000 1.131 314 D CA -0.095 53.953 54.000 0.080 0.000 0.916 314 D CB 0.490 41.250 40.800 -0.066 0.000 1.022 314 D HN 0.313 nan 8.370 nan 0.000 0.515 315 R N 2.724 123.437 120.500 0.354 0.000 2.088 315 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 315 R C 1.856 178.316 176.300 0.266 0.000 1.136 315 R CA 1.123 57.470 56.100 0.412 0.000 0.926 315 R CB -0.696 29.931 30.300 0.546 0.000 0.837 315 R HN 0.401 nan 8.270 nan 0.000 0.429 316 R N 1.145 121.763 120.500 0.197 0.000 2.206 316 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 316 R C 1.571 177.906 176.300 0.059 0.000 1.117 316 R CA 2.462 58.625 56.100 0.105 0.000 0.915 316 R CB -0.773 29.563 30.300 0.061 0.000 0.888 316 R HN 0.308 nan 8.270 nan 0.000 0.432 317 N N 0.454 119.165 118.700 0.018 0.000 2.412 317 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 317 N C -0.499 175.010 175.510 -0.003 0.000 1.101 317 N CA 0.609 53.640 53.050 -0.031 0.000 0.881 317 N CB -0.120 38.293 38.487 -0.124 0.000 0.969 317 N HN 0.397 nan 8.380 nan 0.000 0.459 318 N N 0.875 119.622 118.700 0.078 0.000 2.708 318 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 318 N C -0.903 174.653 175.510 0.076 0.000 1.046 318 N CA 0.302 53.414 53.050 0.105 0.000 0.715 318 N CB -0.410 38.074 38.487 -0.005 0.000 0.895 318 N HN 0.442 nan 8.380 nan 0.000 0.545 319 R N -0.316 120.247 120.500 0.105 0.000 2.869 319 R HA 0.809 5.149 4.340 -0.000 0.000 0.263 319 R C -0.936 175.395 176.300 0.051 0.000 1.066 319 R CA -0.783 55.341 56.100 0.039 0.000 0.960 319 R CB 1.272 31.527 30.300 -0.075 0.000 1.221 319 R HN 0.045 nan 8.270 nan 0.000 0.474 320 I N 0.471 120.988 120.570 -0.089 0.000 2.466 320 I HA 0.558 4.728 4.170 -0.000 0.000 0.289 320 I C -0.251 175.553 176.117 -0.523 0.000 1.026 320 I CA -0.848 60.216 61.300 -0.392 0.000 1.078 320 I CB 2.425 40.104 38.000 -0.535 0.000 1.249 320 I HN 0.869 nan 8.210 nan 0.000 0.429 321 G N 5.009 113.484 108.800 -0.542 0.000 2.432 321 G HA2 0.762 4.722 3.960 -0.000 0.000 0.331 321 G HA3 0.762 4.722 3.960 -0.000 0.000 0.331 321 G C -1.330 173.291 174.900 -0.465 0.000 1.170 321 G CA -0.228 44.503 45.100 -0.616 0.000 0.943 321 G HN 0.294 nan 8.290 nan 0.000 0.483 322 F N -0.021 119.954 119.950 0.041 0.000 2.593 322 F HA 0.852 5.379 4.527 -0.000 0.000 0.320 322 F C 0.452 176.251 175.800 -0.001 0.000 1.060 322 F CA -0.833 57.209 58.000 0.069 0.000 0.940 322 F CB 2.611 41.499 39.000 -0.186 0.000 1.268 322 F HN 0.758 nan 8.300 nan 0.000 0.475 323 A N 1.211 124.156 122.820 0.209 0.000 2.608 323 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 323 A C -2.069 175.634 177.584 0.199 0.000 1.066 323 A CA -0.762 51.239 52.037 -0.060 0.000 0.676 323 A CB 1.080 19.545 19.000 -0.892 0.000 1.277 323 A HN 0.738 nan 8.150 nan 0.000 0.413 324 L N 1.870 123.175 121.223 0.135 0.000 2.456 324 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 324 L C 0.922 177.838 176.870 0.076 0.000 1.124 324 L CA 0.677 55.545 54.840 0.047 0.000 0.880 324 L CB 0.456 42.520 42.059 0.009 0.000 1.192 324 L HN 0.990 nan 8.230 nan 0.000 0.463 325 A N 6.191 129.081 122.820 0.117 0.000 2.346 325 A HA 0.681 5.001 4.320 -0.000 0.000 0.252 325 A C 0.123 177.817 177.584 0.183 0.000 1.089 325 A CA -0.166 52.041 52.037 0.284 0.000 0.797 325 A CB 0.445 19.780 19.000 0.559 0.000 1.047 325 A HN 0.895 nan 8.150 nan 0.000 0.494 326 R N 0.000 120.618 120.500 0.197 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.168 56.100 0.113 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535