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 1k2i_1_1 DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL XXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXXX DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.143 174.090 0.089 0.000 1.270 1 c CA 0.000 56.382 56.329 0.088 0.000 1.963 1 c CB 0.000 42.537 42.510 0.045 0.000 2.134 2 G N 0.048 108.898 108.800 0.084 0.000 2.180 2 G HA2 -0.088 3.873 3.960 0.002 0.000 0.263 2 G HA3 -0.088 3.873 3.960 0.002 0.000 0.263 2 G C -0.162 174.979 174.900 0.402 0.000 0.989 2 G CA 0.562 45.747 45.100 0.143 0.000 0.692 2 G HN 2.011 nan 8.290 nan 0.000 0.526 3 V N 1.458 121.579 119.914 0.346 0.000 2.327 3 V HA 0.363 4.484 4.120 0.002 0.000 0.272 3 V C -1.692 174.540 176.094 0.231 0.000 1.019 3 V CA -1.526 60.946 62.300 0.287 0.000 0.814 3 V CB 1.472 33.385 31.823 0.150 0.000 1.040 3 V HN 0.157 nan 8.190 nan 0.000 0.440 4 P HA 0.224 nan 4.420 nan 0.000 0.268 4 P C 0.873 178.152 177.300 -0.034 0.000 1.205 4 P CA -0.012 63.087 63.100 -0.002 0.000 0.771 4 P CB 1.160 32.733 31.700 -0.211 0.000 0.858 5 A N 3.472 126.252 122.820 -0.067 0.000 1.968 5 A HA -0.001 4.321 4.320 0.002 0.000 0.217 5 A C 0.966 178.494 177.584 -0.093 0.000 1.169 5 A CA 0.935 52.938 52.037 -0.058 0.000 0.638 5 A CB -0.575 18.394 19.000 -0.053 0.000 0.812 5 A HN 0.554 nan 8.150 nan 0.000 0.446 6 I N 1.267 121.744 120.570 -0.154 0.000 2.330 6 I HA 0.116 4.287 4.170 0.002 0.000 0.286 6 I C -0.450 175.517 176.117 -0.250 0.000 1.025 6 I CA -0.354 60.831 61.300 -0.191 0.000 1.197 6 I CB 1.248 39.111 38.000 -0.228 0.000 1.358 6 I HN 0.303 nan 8.210 nan 0.000 0.467 7 Q N 7.083 126.771 119.800 -0.187 0.000 2.311 7 Q HA 0.183 4.524 4.340 0.002 0.000 0.272 7 Q C -2.198 173.625 176.000 -0.295 0.000 1.012 7 Q CA -1.555 54.134 55.803 -0.190 0.000 0.891 7 Q CB 0.230 28.915 28.738 -0.087 0.000 1.201 7 Q HN 0.323 nan 8.270 nan 0.000 0.391 8 P HA 0.071 nan 4.420 nan 0.000 0.275 8 P C -1.086 176.089 177.300 -0.209 0.000 1.228 8 P CA -0.197 62.571 63.100 -0.554 0.000 0.786 8 P CB 0.710 31.777 31.700 -1.055 0.000 0.927 9 V N 4.117 123.946 119.914 -0.141 0.000 2.407 9 V HA 0.272 4.393 4.120 0.002 0.000 0.291 9 V C 0.106 176.218 176.094 0.030 0.000 1.018 9 V CA -0.527 61.751 62.300 -0.037 0.000 0.842 9 V CB 1.154 32.947 31.823 -0.050 0.000 0.996 9 V HN 0.392 nan 8.190 nan 0.000 0.426 17 V N 6.343 126.265 119.914 0.014 0.000 2.498 17 V HA 0.337 4.458 4.120 0.002 0.000 0.279 17 V C 0.711 176.814 176.094 0.015 0.000 1.048 17 V CA -0.177 62.138 62.300 0.025 0.000 0.967 17 V CB 1.101 32.947 31.823 0.040 0.000 0.988 17 V HN 0.957 nan 8.190 nan 0.000 0.473 18 N N 2.626 121.336 118.700 0.016 0.000 2.776 18 N HA -0.142 4.599 4.740 0.002 0.000 0.250 18 N C 0.424 175.936 175.510 0.003 0.000 1.112 18 N CA 1.136 54.194 53.050 0.012 0.000 0.733 18 N CB -0.928 37.568 38.487 0.015 0.000 1.097 18 N HN 0.928 nan 8.380 nan 0.000 0.558 19 G N -0.052 108.745 108.800 -0.006 0.000 2.543 19 G HA2 0.588 4.550 3.960 0.002 0.000 0.267 19 G HA3 0.588 4.550 3.960 0.002 0.000 0.267 19 G C -0.016 174.879 174.900 -0.008 0.000 1.406 19 G CA -0.112 44.978 45.100 -0.017 0.000 1.048 19 G HN 0.372 nan 8.290 nan 0.000 0.548 20 E N -1.463 118.732 120.200 -0.008 0.000 2.429 20 E HA 0.418 4.769 4.350 0.002 0.000 0.276 20 E C -1.102 175.507 176.600 0.014 0.000 0.953 20 E CA -0.815 55.591 56.400 0.009 0.000 0.787 20 E CB 1.920 31.634 29.700 0.023 0.000 1.307 20 E HN 0.377 nan 8.360 nan 0.000 0.458 21 E N 0.494 120.717 120.200 0.038 0.000 2.344 21 E HA 0.322 4.673 4.350 0.002 0.000 0.270 21 E C -0.703 175.969 176.600 0.120 0.000 1.021 21 E CA -0.192 56.258 56.400 0.083 0.000 0.887 21 E CB 0.858 30.630 29.700 0.120 0.000 0.997 21 E HN 0.534 nan 8.360 nan 0.000 0.429 22 A N 3.415 126.345 122.820 0.183 0.000 2.271 22 A HA 0.313 4.635 4.320 0.002 0.000 0.288 22 A C -0.385 177.221 177.584 0.037 0.000 1.094 22 A CA -0.667 51.469 52.037 0.164 0.000 0.828 22 A CB 0.904 20.069 19.000 0.275 0.000 1.091 22 A HN 0.492 nan 8.150 nan 0.000 0.493 23 V N 2.467 122.302 119.914 -0.132 0.000 2.572 23 V HA 0.154 4.276 4.120 0.002 0.000 0.291 23 V C -2.054 173.766 176.094 -0.456 0.000 1.039 23 V CA -0.847 61.282 62.300 -0.285 0.000 1.055 23 V CB 0.664 32.319 31.823 -0.280 0.000 0.969 23 V HN 0.721 nan 8.190 nan 0.000 0.482 24 P HA 0.120 nan 4.420 nan 0.000 0.261 24 P C 0.932 177.967 177.300 -0.443 0.000 1.183 24 P CA 1.500 64.049 63.100 -0.918 0.000 0.761 24 P CB 0.328 31.451 31.700 -0.961 0.000 0.785 25 G N 3.017 111.644 108.800 -0.288 0.000 2.162 25 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 25 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 25 G C 1.089 175.778 174.900 -0.351 0.000 0.976 25 G CA 0.590 45.550 45.100 -0.234 0.000 0.655 25 G HN 0.592 nan 8.290 nan 0.000 0.533 26 S N -1.825 113.583 115.700 -0.487 0.000 2.561 26 S HA 0.178 4.650 4.470 0.002 0.000 0.225 26 S C 0.652 174.557 174.600 -1.159 0.000 0.977 26 S CA 0.612 58.349 58.200 -0.771 0.000 0.926 26 S CB -0.230 62.449 63.200 -0.869 0.000 0.769 26 S HN 0.641 nan 8.310 nan 0.000 0.533 27 W N 2.257 123.192 121.300 -0.609 0.000 1.950 27 W HA 0.417 5.079 4.660 0.002 0.000 0.289 27 W C -2.063 173.860 176.519 -0.994 0.000 0.883 27 W CA -2.143 54.587 57.345 -1.025 0.000 2.031 27 W CB 1.141 30.149 29.460 -0.753 0.000 2.266 27 W HN 0.071 nan 8.180 nan 0.000 0.400 28 P HA -0.213 nan 4.420 nan 0.000 0.221 28 P C 0.856 178.006 177.300 -0.250 0.000 1.145 28 P CA 1.754 64.604 63.100 -0.418 0.000 0.795 28 P CB 0.061 31.565 31.700 -0.326 0.000 0.775 29 W N -0.181 121.124 121.300 0.007 0.000 3.003 29 W HA 0.335 4.996 4.660 0.002 0.000 0.257 29 W C 0.767 177.321 176.519 0.059 0.000 1.308 29 W CA -0.502 56.850 57.345 0.012 0.000 1.529 29 W CB -1.533 27.940 29.460 0.022 0.000 1.115 29 W HN -0.132 nan 8.180 nan 0.000 0.659 30 Q N 2.981 122.778 119.800 -0.005 0.000 2.271 30 Q HA 0.315 4.656 4.340 0.002 0.000 0.273 30 Q C -0.211 175.910 176.000 0.202 0.000 1.051 30 Q CA -0.123 55.742 55.803 0.104 0.000 0.901 30 Q CB 0.922 29.620 28.738 -0.066 0.000 1.174 30 Q HN 0.246 nan 8.270 nan 0.000 0.385 31 V N 0.858 120.921 119.914 0.248 0.000 3.046 31 V HA 0.848 4.969 4.120 0.002 0.000 0.316 31 V C -0.590 175.670 176.094 0.277 0.000 1.104 31 V CA -0.802 61.638 62.300 0.234 0.000 1.006 31 V CB 1.978 33.888 31.823 0.146 0.000 1.058 31 V HN 0.707 nan 8.190 nan 0.000 0.440 32 S N 1.885 117.655 115.700 0.118 0.000 2.454 32 S HA 0.724 5.195 4.470 0.002 0.000 0.306 32 S C -0.792 173.722 174.600 -0.143 0.000 1.100 32 S CA -0.718 57.491 58.200 0.015 0.000 1.087 32 S CB 0.804 63.818 63.200 -0.310 0.000 1.019 32 S HN 0.773 nan 8.310 nan 0.000 0.480 33 L N 4.602 125.608 121.223 -0.362 0.000 2.257 33 L HA 0.504 4.845 4.340 0.002 0.000 0.290 33 L C 0.040 176.469 176.870 -0.734 0.000 1.044 33 L CA -0.366 54.136 54.840 -0.563 0.000 0.810 33 L CB 1.291 42.852 42.059 -0.830 0.000 1.193 33 L HN 0.671 nan 8.230 nan 0.000 0.425 34 Q N 1.643 121.287 119.800 -0.261 0.000 2.377 34 Q HA 0.295 4.636 4.340 0.002 0.000 0.271 34 Q C -1.014 175.161 176.000 0.291 0.000 1.077 34 Q CA -1.004 54.803 55.803 0.008 0.000 0.820 34 Q CB 2.788 31.513 28.738 -0.022 0.000 1.347 34 Q HN 0.619 nan 8.270 nan 0.000 0.444 35 D N 0.226 120.884 120.400 0.429 0.000 2.447 35 D HA 0.003 4.645 4.640 0.002 0.000 0.265 35 D C 0.656 177.048 176.300 0.152 0.000 1.250 35 D CA -0.469 53.696 54.000 0.275 0.000 1.046 35 D CB 0.592 41.486 40.800 0.156 0.000 1.095 35 D HN 0.561 nan 8.370 nan 0.000 0.555 36 K N -1.667 118.785 120.400 0.088 0.000 2.360 36 K HA -0.150 4.171 4.320 0.002 0.000 0.201 36 K C 1.326 177.959 176.600 0.055 0.000 1.046 36 K CA 1.535 57.856 56.287 0.057 0.000 0.945 36 K CB -0.685 31.832 32.500 0.030 0.000 0.750 36 K HN 0.511 nan 8.250 nan 0.000 0.464 37 T N -3.345 111.252 114.554 0.073 0.000 3.129 37 T HA 0.243 4.594 4.350 0.002 0.000 0.251 37 T C 1.373 176.131 174.700 0.098 0.000 1.117 37 T CA 0.207 62.348 62.100 0.068 0.000 1.034 37 T CB 0.114 69.013 68.868 0.052 0.000 0.968 37 T HN 0.496 nan 8.240 nan 0.000 0.526 38 G N 0.958 109.826 108.800 0.115 0.000 2.141 38 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 38 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 38 G C -0.212 174.771 174.900 0.138 0.000 0.982 38 G CA -0.101 45.054 45.100 0.092 0.000 0.662 38 G HN 0.654 nan 8.290 nan 0.000 0.527 39 F N 2.628 122.613 119.950 0.057 0.000 2.472 39 F HA 0.596 5.124 4.527 0.002 0.000 0.364 39 F C 0.822 176.707 175.800 0.142 0.000 1.090 39 F CA -1.092 56.961 58.000 0.089 0.000 1.188 39 F CB 0.400 39.453 39.000 0.088 0.000 1.105 39 F HN 0.314 nan 8.300 nan 0.000 0.536 40 H N 6.934 125.657 119.070 -0.577 0.000 2.767 40 H HA 0.218 4.775 4.556 0.002 0.000 0.316 40 H C -0.009 174.969 175.328 -0.584 0.000 1.059 40 H CA 0.110 55.848 56.048 -0.518 0.000 1.461 40 H CB 0.363 29.817 29.762 -0.513 0.000 1.475 40 H HN 0.604 nan 8.280 nan 0.000 0.531 41 F N 1.177 120.627 119.950 -0.834 0.000 2.831 41 F HA 0.449 4.977 4.527 0.002 0.000 0.334 41 F C -0.550 174.992 175.800 -0.431 0.000 1.071 41 F CA -0.737 56.986 58.000 -0.461 0.000 1.172 41 F CB -0.028 38.947 39.000 -0.041 0.000 1.054 41 F HN 0.450 nan 8.300 nan 0.000 0.572 42 c N 0.534 118.482 118.600 -1.087 0.000 3.307 42 c HA 0.760 5.331 4.570 0.002 0.000 0.333 42 c C 0.562 174.411 174.090 -0.401 0.000 1.291 42 c CA -0.566 55.426 56.329 -0.562 0.000 1.273 42 c CB 1.177 43.438 42.510 -0.416 0.000 1.580 42 c HN 0.698 nan 8.230 nan 0.000 0.481 43 G N 0.003 108.767 108.800 -0.059 0.000 2.552 43 G HA2 0.840 4.801 3.960 0.002 0.000 0.318 43 G HA3 0.840 4.801 3.960 0.002 0.000 0.318 43 G C -0.338 174.583 174.900 0.035 0.000 1.240 43 G CA 0.150 45.315 45.100 0.108 0.000 1.002 43 G HN 1.436 nan 8.290 nan 0.000 0.493 44 G N -1.772 107.087 108.800 0.099 0.000 2.576 44 G HA2 0.531 4.493 3.960 0.002 0.000 0.290 44 G HA3 0.531 4.493 3.960 0.002 0.000 0.290 44 G C -1.399 173.595 174.900 0.157 0.000 1.442 44 G CA -0.306 44.852 45.100 0.096 0.000 0.792 44 G HN 0.875 nan 8.290 nan 0.000 0.491 45 S N -0.421 115.378 115.700 0.165 0.000 2.557 45 S HA 0.545 5.016 4.470 0.002 0.000 0.291 45 S C -0.335 174.394 174.600 0.215 0.000 1.116 45 S CA -0.523 57.812 58.200 0.225 0.000 0.992 45 S CB 1.495 64.795 63.200 0.166 0.000 1.028 45 S HN 0.564 nan 8.310 nan 0.000 0.484 46 L N 3.775 125.162 121.223 0.273 0.000 2.367 46 L HA 0.369 4.711 4.340 0.002 0.000 0.275 46 L C 1.200 178.215 176.870 0.242 0.000 1.129 46 L CA -0.072 54.933 54.840 0.275 0.000 0.839 46 L CB 0.415 42.659 42.059 0.309 0.000 1.133 46 L HN 0.783 nan 8.230 nan 0.000 0.453 47 I N 0.063 120.774 120.570 0.235 0.000 4.057 47 I HA 0.282 4.453 4.170 0.002 0.000 0.334 47 I C 0.377 176.632 176.117 0.230 0.000 1.308 47 I CA -0.198 61.202 61.300 0.166 0.000 1.125 47 I CB -0.018 38.034 38.000 0.087 0.000 1.034 47 I HN 0.808 nan 8.210 nan 0.000 0.401 48 N N 0.313 119.223 118.700 0.350 0.000 3.413 48 N HA 0.066 4.807 4.740 0.002 0.000 0.273 48 N C -0.686 175.008 175.510 0.307 0.000 1.458 48 N CA -0.534 52.733 53.050 0.362 0.000 0.860 48 N CB 0.757 39.367 38.487 0.206 0.000 1.556 48 N HN -0.164 nan 8.380 nan 0.000 0.475 49 E N -0.145 119.996 120.200 -0.099 0.000 2.338 49 E HA 0.019 4.370 4.350 0.002 0.000 0.197 49 E C 0.503 177.074 176.600 -0.047 0.000 1.007 49 E CA 1.195 57.428 56.400 -0.280 0.000 0.849 49 E CB -0.127 29.259 29.700 -0.525 0.000 0.774 49 E HN 0.383 nan 8.360 nan 0.000 0.506 50 N N -1.229 117.492 118.700 0.035 0.000 2.181 50 N HA 0.062 4.803 4.740 0.002 0.000 0.207 50 N C -0.757 174.593 175.510 -0.267 0.000 1.182 50 N CA 0.141 53.126 53.050 -0.109 0.000 0.893 50 N CB 0.564 38.955 38.487 -0.159 0.000 1.032 50 N HN 0.074 nan 8.380 nan 0.000 0.513 51 W N 0.675 121.996 121.300 0.035 0.000 2.819 51 W HA 0.584 5.246 4.660 0.003 0.000 0.337 51 W C -0.537 176.026 176.519 0.074 0.000 1.077 51 W CA -0.591 56.776 57.345 0.035 0.000 1.226 51 W CB 1.348 30.797 29.460 -0.019 0.000 1.419 51 W HN -0.435 nan 8.180 nan 0.000 0.502 52 V N 3.522 123.624 119.914 0.314 0.000 2.656 52 V HA 0.591 4.712 4.120 0.002 0.000 0.307 52 V C -0.427 175.806 176.094 0.232 0.000 1.051 52 V CA -1.208 61.231 62.300 0.232 0.000 0.893 52 V CB 1.665 33.584 31.823 0.160 0.000 0.999 52 V HN 0.373 nan 8.190 nan 0.000 0.426 53 V N 1.610 121.635 119.914 0.185 0.000 2.435 53 V HA 0.952 5.073 4.120 0.002 0.000 0.290 53 V C -0.298 175.872 176.094 0.126 0.000 1.030 53 V CA 0.060 62.460 62.300 0.167 0.000 0.881 53 V CB 1.346 33.250 31.823 0.134 0.000 0.983 53 V HN 0.947 nan 8.190 nan 0.000 0.445 54 T N 2.701 117.322 114.554 0.111 0.000 2.647 54 T HA 0.790 5.142 4.350 0.002 0.000 0.295 54 T C -0.413 174.296 174.700 0.014 0.000 1.126 54 T CA 0.044 62.174 62.100 0.049 0.000 1.040 54 T CB 1.698 70.577 68.868 0.018 0.000 1.472 54 T HN 1.598 nan 8.240 nan 0.000 0.500 55 A N 0.455 123.237 122.820 -0.064 0.000 2.310 55 A HA 0.730 5.051 4.320 0.002 0.000 0.299 55 A C 1.430 178.885 177.584 -0.215 0.000 1.147 55 A CA 0.230 52.194 52.037 -0.122 0.000 0.818 55 A CB 0.350 19.235 19.000 -0.192 0.000 1.096 55 A HN 1.169 nan 8.150 nan 0.000 0.495 56 A N 1.122 123.762 122.820 -0.300 0.000 1.969 56 A HA -0.137 4.184 4.320 0.002 0.000 0.218 56 A C 1.756 179.078 177.584 -0.437 0.000 1.169 56 A CA 1.704 53.437 52.037 -0.508 0.000 0.635 56 A CB -0.937 17.385 19.000 -1.130 0.000 0.810 56 A HN 1.086 nan 8.150 nan 0.000 0.445 57 H N -1.845 117.045 119.070 -0.300 0.000 2.559 57 H HA -0.031 4.526 4.556 0.003 0.000 0.273 57 H C 1.607 176.947 175.328 0.020 0.000 1.000 57 H CA 1.188 57.207 56.048 -0.049 0.000 1.195 57 H CB -0.803 29.005 29.762 0.077 0.000 1.368 57 H HN 0.397 nan 8.280 nan 0.000 0.592 58 c N 1.132 119.504 118.600 -0.380 0.000 2.437 58 c HA 0.108 4.679 4.570 0.002 0.000 0.283 58 c C 1.977 176.107 174.090 0.067 0.000 1.424 58 c CA 0.953 57.207 56.329 -0.125 0.000 1.782 58 c CB -1.301 41.162 42.510 -0.078 0.000 1.833 58 c HN 0.919 nan 8.230 nan 0.000 0.532 59 G N 1.072 109.878 108.800 0.010 0.000 2.323 59 G HA2 -0.217 3.744 3.960 0.002 0.000 0.292 59 G HA3 -0.217 3.744 3.960 0.002 0.000 0.292 59 G C 0.055 174.975 174.900 0.034 0.000 1.040 59 G CA 0.339 45.448 45.100 0.015 0.000 0.942 59 G HN 0.429 nan 8.290 nan 0.000 0.506 60 V N 0.738 120.716 119.914 0.107 0.000 2.763 60 V HA 0.547 4.668 4.120 0.002 0.000 0.306 60 V C 1.215 177.354 176.094 0.076 0.000 1.059 60 V CA 0.796 63.193 62.300 0.161 0.000 1.138 60 V CB 1.142 33.064 31.823 0.165 0.000 0.940 60 V HN 0.964 nan 8.190 nan 0.000 0.489 61 T N -0.560 114.036 114.554 0.070 0.000 2.907 61 T HA 0.332 4.683 4.350 0.002 0.000 0.290 61 T C 0.893 175.615 174.700 0.037 0.000 1.066 61 T CA 0.085 62.203 62.100 0.029 0.000 1.012 61 T CB 1.602 70.470 68.868 0.000 0.000 1.184 61 T HN 0.757 nan 8.240 nan 0.000 0.522 62 T N -1.419 113.143 114.554 0.013 0.000 3.163 62 T HA 0.007 4.358 4.350 0.002 0.000 0.260 62 T C 1.758 176.467 174.700 0.015 0.000 1.156 62 T CA 0.792 62.897 62.100 0.009 0.000 1.072 62 T CB -0.682 68.180 68.868 -0.009 0.000 0.937 62 T HN 0.775 nan 8.240 nan 0.000 0.528 63 S N -0.124 115.588 115.700 0.020 0.000 2.548 63 S HA 0.131 4.603 4.470 0.002 0.000 0.215 63 S C 0.268 174.896 174.600 0.046 0.000 0.976 63 S CA -0.581 57.632 58.200 0.021 0.000 0.908 63 S CB -0.082 63.123 63.200 0.008 0.000 0.781 63 S HN 0.372 nan 8.310 nan 0.000 0.519 64 D N 1.446 121.892 120.400 0.077 0.000 2.354 64 D HA 0.494 5.135 4.640 0.002 0.000 0.247 64 D C -0.445 175.909 176.300 0.090 0.000 1.138 64 D CA -0.152 53.931 54.000 0.138 0.000 0.958 64 D CB 1.724 42.681 40.800 0.261 0.000 1.144 64 D HN 0.068 nan 8.370 nan 0.000 0.458 65 V N 0.848 120.811 119.914 0.081 0.000 2.680 65 V HA 0.280 4.401 4.120 0.002 0.000 0.309 65 V C 0.009 176.101 176.094 -0.002 0.000 1.052 65 V CA -0.909 61.410 62.300 0.031 0.000 0.908 65 V CB 2.234 34.070 31.823 0.023 0.000 1.001 65 V HN 0.219 nan 8.190 nan 0.000 0.431 66 V N 4.633 124.546 119.914 -0.002 0.000 2.383 66 V HA 0.388 4.510 4.120 0.002 0.000 0.275 66 V C -0.179 175.914 176.094 -0.002 0.000 1.036 66 V CA -0.375 61.921 62.300 -0.007 0.000 0.889 66 V CB 1.682 33.517 31.823 0.020 0.000 0.985 66 V HN 0.620 nan 8.190 nan 0.000 0.459 67 V N 5.041 124.944 119.914 -0.019 0.000 2.357 67 V HA 0.777 4.898 4.120 0.002 0.000 0.284 67 V C 0.393 176.502 176.094 0.026 0.000 1.018 67 V CA -0.398 61.891 62.300 -0.017 0.000 0.841 67 V CB 1.364 33.139 31.823 -0.081 0.000 0.991 67 V HN 0.953 nan 8.190 nan 0.000 0.437 68 A N 3.305 126.158 122.820 0.054 0.000 2.337 68 A HA 0.814 5.136 4.320 0.002 0.000 0.331 68 A C 1.046 178.680 177.584 0.083 0.000 1.137 68 A CA 0.006 52.097 52.037 0.090 0.000 0.807 68 A CB 1.264 20.331 19.000 0.111 0.000 1.250 68 A HN 2.007 nan 8.150 nan 0.000 0.468 69 G N 0.008 108.865 108.800 0.094 0.000 2.143 69 G HA2 -0.212 3.749 3.960 0.002 0.000 0.248 69 G HA3 -0.212 3.749 3.960 0.002 0.000 0.248 69 G C 0.091 175.059 174.900 0.114 0.000 0.991 69 G CA 0.731 45.879 45.100 0.080 0.000 0.689 69 G HN 1.093 nan 8.290 nan 0.000 0.522 70 E N -1.181 119.115 120.200 0.161 0.000 2.242 70 E HA 0.712 5.063 4.350 0.002 0.000 0.275 70 E C 0.603 177.452 176.600 0.415 0.000 1.002 70 E CA -0.966 55.545 56.400 0.185 0.000 0.841 70 E CB 0.616 30.325 29.700 0.015 0.000 1.109 70 E HN 0.255 nan 8.360 nan 0.000 0.394 71 F N 2.486 122.565 119.950 0.215 0.000 2.347 71 F HA 0.287 4.815 4.527 0.002 0.000 0.266 71 F C -0.177 175.809 175.800 0.309 0.000 0.884 71 F CA -0.109 58.050 58.000 0.266 0.000 1.123 71 F CB 0.622 39.682 39.000 0.100 0.000 1.098 71 F HN 0.428 nan 8.300 nan 0.000 0.803 72 D N 1.337 121.707 120.400 -0.051 0.000 2.427 72 D HA 0.192 4.834 4.640 0.002 0.000 0.226 72 D C 0.328 176.566 176.300 -0.103 0.000 1.076 72 D CA -0.020 53.865 54.000 -0.193 0.000 0.849 72 D CB 1.451 42.209 40.800 -0.069 0.000 1.052 72 D HN 0.406 nan 8.370 nan 0.000 0.515 73 Q N 1.842 121.529 119.800 -0.189 0.000 2.500 73 Q HA 0.029 4.370 4.340 0.002 0.000 0.213 73 Q C 1.456 177.371 176.000 -0.142 0.000 0.974 73 Q CA 0.646 56.302 55.803 -0.244 0.000 0.918 73 Q CB 0.448 28.924 28.738 -0.437 0.000 0.980 73 Q HN 0.541 nan 8.270 nan 0.000 0.505 74 G N -0.037 108.705 108.800 -0.097 0.000 3.088 74 G HA2 0.010 3.972 3.960 0.002 0.000 0.217 74 G HA3 0.010 3.972 3.960 0.002 0.000 0.217 74 G C 0.223 175.105 174.900 -0.029 0.000 1.159 74 G CA -0.176 44.891 45.100 -0.056 0.000 0.760 74 G HN 0.131 nan 8.290 nan 0.000 0.550 75 S N 0.054 115.741 115.700 -0.022 0.000 2.541 75 S HA 0.444 4.915 4.470 0.002 0.000 0.283 75 S C 1.314 175.915 174.600 0.001 0.000 1.196 75 S CA 0.229 58.432 58.200 0.005 0.000 1.062 75 S CB 1.507 64.729 63.200 0.038 0.000 1.009 75 S HN 0.292 nan 8.310 nan 0.000 0.502 76 S N 1.801 117.505 115.700 0.007 0.000 2.559 76 S HA 0.098 4.569 4.470 0.002 0.000 0.226 76 S C 1.033 175.640 174.600 0.011 0.000 1.000 76 S CA 0.275 58.478 58.200 0.004 0.000 0.948 76 S CB -0.088 63.113 63.200 0.002 0.000 0.870 76 S HN 0.752 nan 8.310 nan 0.000 0.497 77 S N 0.354 116.065 115.700 0.019 0.000 2.540 77 S HA 0.286 4.757 4.470 0.002 0.000 0.218 77 S C 0.085 174.701 174.600 0.027 0.000 0.977 77 S CA -0.570 57.642 58.200 0.021 0.000 0.918 77 S CB -0.248 62.965 63.200 0.022 0.000 0.806 77 S HN 0.529 nan 8.310 nan 0.000 0.496 78 E N 1.811 122.031 120.200 0.033 0.000 2.283 78 E HA 0.232 4.584 4.350 0.002 0.000 0.278 78 E C -0.633 175.985 176.600 0.030 0.000 1.027 78 E CA -0.313 56.113 56.400 0.042 0.000 0.843 78 E CB 0.727 30.467 29.700 0.066 0.000 1.062 78 E HN 0.258 nan 8.360 nan 0.000 0.401 79 K N 4.108 124.525 120.400 0.029 0.000 2.127 79 K HA 0.178 4.500 4.320 0.002 0.000 0.261 79 K C 0.160 176.778 176.600 0.030 0.000 1.129 79 K CA -0.063 56.238 56.287 0.025 0.000 0.993 79 K CB -0.446 32.067 32.500 0.021 0.000 1.410 79 K HN 0.432 nan 8.250 nan 0.000 0.380 80 I N -1.415 119.172 120.570 0.027 0.000 2.918 80 I HA 0.285 4.457 4.170 0.002 0.000 0.316 80 I C -0.481 175.653 176.117 0.028 0.000 1.001 80 I CA -1.047 60.270 61.300 0.029 0.000 1.142 80 I CB 1.119 39.128 38.000 0.015 0.000 1.356 80 I HN 0.266 nan 8.210 nan 0.000 0.524 81 Q N 2.571 122.391 119.800 0.034 0.000 2.327 81 Q HA 0.426 4.767 4.340 0.002 0.000 0.270 81 Q C -1.385 174.630 176.000 0.025 0.000 1.022 81 Q CA -0.729 55.095 55.803 0.035 0.000 0.773 81 Q CB 2.386 31.157 28.738 0.055 0.000 1.251 81 Q HN 0.495 nan 8.270 nan 0.000 0.457 82 K N 3.611 124.020 120.400 0.015 0.000 2.292 82 K HA 0.396 4.718 4.320 0.002 0.000 0.270 82 K C -0.819 175.787 176.600 0.011 0.000 1.062 82 K CA -0.232 56.060 56.287 0.008 0.000 0.916 82 K CB 0.754 33.255 32.500 0.002 0.000 1.166 82 K HN 0.396 nan 8.250 nan 0.000 0.458 83 L N 3.494 124.724 121.223 0.013 0.000 2.295 83 L HA 0.390 4.732 4.340 0.002 0.000 0.285 83 L C 0.170 177.042 176.870 0.002 0.000 1.035 83 L CA -0.893 53.952 54.840 0.009 0.000 0.806 83 L CB 1.150 43.219 42.059 0.017 0.000 1.214 83 L HN 0.342 nan 8.230 nan 0.000 0.426 84 K N 3.108 123.505 120.400 -0.005 0.000 2.202 84 K HA 0.506 4.828 4.320 0.002 0.000 0.264 84 K C -0.642 175.947 176.600 -0.017 0.000 1.010 84 K CA -0.372 55.911 56.287 -0.007 0.000 0.940 84 K CB 1.273 33.767 32.500 -0.010 0.000 0.983 84 K HN 0.432 nan 8.250 nan 0.000 0.475 85 I N 1.994 122.557 120.570 -0.011 0.000 2.321 85 I HA 0.099 4.270 4.170 0.002 0.000 0.291 85 I C 0.859 176.957 176.117 -0.032 0.000 0.998 85 I CA -0.170 61.117 61.300 -0.020 0.000 1.227 85 I CB 1.746 39.751 38.000 0.007 0.000 1.368 85 I HN 0.787 nan 8.210 nan 0.000 0.466 86 A N 6.126 128.911 122.820 -0.058 0.000 1.878 86 A HA 0.100 4.422 4.320 0.002 0.000 0.213 86 A C 0.926 178.480 177.584 -0.049 0.000 1.192 86 A CA 1.068 53.072 52.037 -0.056 0.000 0.619 86 A CB 0.221 19.174 19.000 -0.079 0.000 0.837 86 A HN 0.700 nan 8.150 nan 0.000 0.446 87 K N -1.145 119.230 120.400 -0.043 0.000 2.546 87 K HA 0.546 4.867 4.320 0.002 0.000 0.264 87 K C -2.094 174.489 176.600 -0.029 0.000 0.937 87 K CA -0.568 55.669 56.287 -0.085 0.000 0.833 87 K CB 2.318 34.728 32.500 -0.150 0.000 1.378 87 K HN -0.039 nan 8.250 nan 0.000 0.432 88 V N 4.003 123.848 119.914 -0.115 0.000 2.384 88 V HA 0.453 4.575 4.120 0.002 0.000 0.287 88 V C -1.069 174.988 176.094 -0.061 0.000 1.020 88 V CA -0.573 61.739 62.300 0.020 0.000 0.850 88 V CB 0.810 32.647 31.823 0.022 0.000 0.987 88 V HN 0.561 nan 8.190 nan 0.000 0.436 89 F N 4.019 124.099 119.950 0.218 0.000 2.293 89 F HA 0.445 4.973 4.527 0.002 0.000 0.370 89 F C 0.462 176.481 175.800 0.364 0.000 1.090 89 F CA -0.582 57.600 58.000 0.304 0.000 1.133 89 F CB 1.129 40.344 39.000 0.360 0.000 1.360 89 F HN 0.329 nan 8.300 nan 0.000 0.489 90 K N 3.080 123.683 120.400 0.338 0.000 2.258 90 K HA 0.127 4.448 4.320 0.002 0.000 0.284 90 K C 0.312 177.002 176.600 0.151 0.000 1.051 90 K CA -0.604 55.792 56.287 0.183 0.000 0.923 90 K CB 0.497 33.046 32.500 0.081 0.000 1.046 90 K HN 0.441 nan 8.250 nan 0.000 0.474 91 N N 2.493 121.080 118.700 -0.188 0.000 2.365 91 N HA -0.107 4.634 4.740 0.002 0.000 0.265 91 N C 0.737 176.129 175.510 -0.197 0.000 1.288 91 N CA 0.537 53.196 53.050 -0.651 0.000 0.869 91 N CB 0.876 38.652 38.487 -1.185 0.000 1.071 91 N HN 0.745 nan 8.380 nan 0.000 0.480 92 S N 3.672 119.325 115.700 -0.079 0.000 2.442 92 S HA -0.090 4.381 4.470 0.002 0.000 0.236 92 S C 1.247 175.833 174.600 -0.024 0.000 1.007 92 S CA 0.880 59.088 58.200 0.015 0.000 0.965 92 S CB 0.008 63.251 63.200 0.072 0.000 0.773 92 S HN 0.632 nan 8.310 nan 0.000 0.504 93 K N 0.018 120.357 120.400 -0.101 0.000 2.459 93 K HA 0.099 4.421 4.320 0.002 0.000 0.193 93 K C 0.013 176.591 176.600 -0.036 0.000 1.030 93 K CA -0.198 56.044 56.287 -0.074 0.000 1.026 93 K CB -0.107 32.332 32.500 -0.103 0.000 0.809 93 K HN 0.543 nan 8.250 nan 0.000 0.504 94 Y N 2.669 122.880 120.300 -0.149 0.000 2.721 94 Y HA -0.066 4.485 4.550 0.003 0.000 0.329 94 Y C -0.103 175.756 175.900 -0.068 0.000 1.211 94 Y CA -0.413 57.623 58.100 -0.106 0.000 1.512 94 Y CB 0.105 38.507 38.460 -0.096 0.000 1.249 94 Y HN -0.070 nan 8.280 nan 0.000 0.549 95 N N 3.891 122.221 118.700 -0.618 0.000 2.564 95 N HA 0.065 4.807 4.740 0.002 0.000 0.248 95 N C 0.314 175.303 175.510 -0.869 0.000 0.986 95 N CA 0.300 53.003 53.050 -0.579 0.000 0.921 95 N CB 1.131 39.445 38.487 -0.287 0.000 1.136 95 N HN 0.768 nan 8.380 nan 0.000 0.509 96 S N 2.908 118.055 115.700 -0.921 0.000 2.474 96 S HA -0.102 4.370 4.470 0.002 0.000 0.235 96 S C 1.657 176.063 174.600 -0.324 0.000 0.997 96 S CA 0.482 58.313 58.200 -0.615 0.000 0.949 96 S CB 0.010 63.039 63.200 -0.284 0.000 0.766 96 S HN 0.420 nan 8.310 nan 0.000 0.517 97 L N 2.201 123.251 121.223 -0.289 0.000 2.131 97 L HA 0.088 4.429 4.340 0.002 0.000 0.206 97 L C 2.822 179.544 176.870 -0.246 0.000 1.087 97 L CA 1.905 56.614 54.840 -0.218 0.000 0.767 97 L CB -1.092 40.866 42.059 -0.168 0.000 0.917 97 L HN 0.674 nan 8.230 nan 0.000 0.441 98 T N -4.678 109.721 114.554 -0.259 0.000 3.040 98 T HA 0.217 4.568 4.350 0.002 0.000 0.250 98 T C 1.078 175.599 174.700 -0.298 0.000 1.058 98 T CA -0.029 61.917 62.100 -0.257 0.000 0.988 98 T CB -0.006 68.763 68.868 -0.166 0.000 0.993 98 T HN 0.155 nan 8.240 nan 0.000 0.519 99 I N 0.870 121.272 120.570 -0.280 0.000 5.908 99 I HA -0.242 3.929 4.170 0.002 0.000 0.126 99 I C 0.219 176.361 176.117 0.042 0.000 1.818 99 I CA 0.139 61.359 61.300 -0.133 0.000 2.044 99 I CB -2.413 35.397 38.000 -0.316 0.000 3.408 99 I HN 0.521 nan 8.210 nan 0.000 0.171 100 N N 2.363 121.049 118.700 -0.023 0.000 2.524 100 N HA 0.171 4.912 4.740 0.002 0.000 0.283 100 N C 0.475 176.054 175.510 0.115 0.000 1.142 100 N CA -0.226 52.856 53.050 0.054 0.000 0.984 100 N CB 0.484 38.971 38.487 -0.001 0.000 1.155 100 N HN 0.271 nan 8.380 nan 0.000 0.467 101 N N 1.773 120.540 118.700 0.112 0.000 2.738 101 N HA -0.191 4.550 4.740 0.002 0.000 0.249 101 N C -1.282 174.321 175.510 0.156 0.000 1.047 101 N CA 0.592 53.689 53.050 0.079 0.000 0.707 101 N CB -1.053 37.440 38.487 0.009 0.000 0.937 101 N HN 0.657 nan 8.380 nan 0.000 0.545 102 D N 1.270 121.780 120.400 0.182 0.000 2.600 102 D HA 0.355 4.997 4.640 0.002 0.000 0.226 102 D C 0.052 176.337 176.300 -0.026 0.000 1.119 102 D CA 0.118 54.188 54.000 0.116 0.000 1.051 102 D CB -0.266 40.680 40.800 0.243 0.000 1.106 102 D HN 0.508 nan 8.370 nan 0.000 0.491 103 I N 0.765 121.255 120.570 -0.132 0.000 2.656 103 I HA 0.360 4.531 4.170 0.002 0.000 0.292 103 I C -1.237 174.832 176.117 -0.080 0.000 1.144 103 I CA -0.320 60.938 61.300 -0.071 0.000 1.038 103 I CB 2.175 40.176 38.000 0.001 0.000 1.244 103 I HN -0.090 nan 8.210 nan 0.000 0.420 104 T N 7.204 121.809 114.554 0.085 0.000 2.912 104 T HA 0.545 4.896 4.350 0.002 0.000 0.299 104 T C -0.905 174.009 174.700 0.356 0.000 1.052 104 T CA -0.442 61.792 62.100 0.222 0.000 0.996 104 T CB 1.730 70.654 68.868 0.092 0.000 1.070 104 T HN 0.345 nan 8.240 nan 0.000 0.465 105 L N 3.355 124.891 121.223 0.522 0.000 2.317 105 L HA 0.633 4.975 4.340 0.002 0.000 0.281 105 L C -0.840 176.331 176.870 0.501 0.000 1.024 105 L CA -0.920 54.197 54.840 0.461 0.000 0.810 105 L CB 1.287 43.543 42.059 0.327 0.000 1.240 105 L HN 0.381 nan 8.230 nan 0.000 0.427 106 L N 3.402 124.860 121.223 0.392 0.000 2.325 106 L HA 0.445 4.787 4.340 0.002 0.000 0.281 106 L C -0.422 176.463 176.870 0.024 0.000 1.004 106 L CA -0.754 54.227 54.840 0.234 0.000 0.823 106 L CB 1.755 43.896 42.059 0.137 0.000 1.236 106 L HN 0.392 nan 8.230 nan 0.000 0.415 107 K N 4.259 124.544 120.400 -0.192 0.000 2.262 107 K HA 0.494 4.816 4.320 0.002 0.000 0.282 107 K C -0.865 175.512 176.600 -0.373 0.000 1.066 107 K CA -0.154 55.678 56.287 -0.758 0.000 0.901 107 K CB 0.599 32.670 32.500 -0.714 0.000 1.089 107 K HN 0.466 nan 8.250 nan 0.000 0.476 108 L N 3.815 124.817 121.223 -0.368 0.000 2.349 108 L HA 0.167 4.509 4.340 0.002 0.000 0.275 108 L C 1.348 178.116 176.870 -0.169 0.000 1.115 108 L CA -0.298 54.430 54.840 -0.186 0.000 0.820 108 L CB 1.392 43.377 42.059 -0.124 0.000 1.135 108 L HN 0.921 nan 8.230 nan 0.000 0.445 109 S N -0.190 115.448 115.700 -0.102 0.000 2.436 109 S HA -0.066 4.405 4.470 0.002 0.000 0.228 109 S C 0.872 175.433 174.600 -0.065 0.000 1.014 109 S CA 0.376 58.529 58.200 -0.078 0.000 0.950 109 S CB 0.004 63.173 63.200 -0.050 0.000 0.784 109 S HN 0.708 nan 8.310 nan 0.000 0.504 110 T N 1.492 116.012 114.554 -0.057 0.000 2.815 110 T HA 0.675 5.026 4.350 0.002 0.000 0.289 110 T C -0.296 174.377 174.700 -0.045 0.000 1.000 110 T CA -0.479 61.596 62.100 -0.042 0.000 0.958 110 T CB 1.013 69.867 68.868 -0.023 0.000 0.944 110 T HN 0.484 nan 8.240 nan 0.000 0.442 111 A N 3.967 126.755 122.820 -0.054 0.000 2.498 111 A HA 0.644 4.965 4.320 0.002 0.000 0.239 111 A C 0.987 178.552 177.584 -0.032 0.000 1.068 111 A CA -0.007 51.993 52.037 -0.062 0.000 0.766 111 A CB -0.295 18.655 19.000 -0.084 0.000 1.003 111 A HN 1.305 nan 8.150 nan 0.000 0.497 112 A N 1.989 124.805 122.820 -0.007 0.000 2.386 112 A HA 0.505 4.827 4.320 0.002 0.000 0.248 112 A C 0.732 178.343 177.584 0.044 0.000 1.082 112 A CA 0.417 52.499 52.037 0.076 0.000 0.789 112 A CB 0.179 19.312 19.000 0.221 0.000 1.025 112 A HN 1.426 nan 8.150 nan 0.000 0.490 113 S N 1.600 117.374 115.700 0.123 0.000 2.423 113 S HA 0.541 5.013 4.470 0.002 0.000 0.317 113 S C -0.608 174.170 174.600 0.296 0.000 1.065 113 S CA -0.611 57.660 58.200 0.118 0.000 1.111 113 S CB -0.618 62.630 63.200 0.079 0.000 0.968 113 S HN 0.365 nan 8.310 nan 0.000 0.474 114 F N 3.784 123.760 119.950 0.043 0.000 2.518 114 F HA 0.397 4.924 4.527 0.001 0.000 0.359 114 F C 1.403 177.225 175.800 0.037 0.000 1.118 114 F CA -0.525 57.505 58.000 0.050 0.000 1.287 114 F CB 0.660 39.696 39.000 0.060 0.000 1.132 114 F HN 0.730 nan 8.300 nan 0.000 0.587 115 S N 1.829 117.630 115.700 0.169 0.000 2.929 115 S HA 0.239 4.711 4.470 0.002 0.000 0.311 115 S C 0.522 175.131 174.600 0.016 0.000 1.213 115 S CA -0.708 57.542 58.200 0.083 0.000 0.908 115 S CB 1.491 64.729 63.200 0.063 0.000 1.287 115 S HN 0.524 nan 8.310 nan 0.000 0.594 116 Q N 0.365 120.162 119.800 -0.004 0.000 2.291 116 Q HA -0.033 4.309 4.340 0.002 0.000 0.205 116 Q C 1.403 177.355 176.000 -0.079 0.000 0.970 116 Q CA 1.850 57.629 55.803 -0.040 0.000 0.876 116 Q CB -0.302 28.412 28.738 -0.040 0.000 0.935 116 Q HN 0.899 nan 8.270 nan 0.000 0.455 117 T N -3.955 110.559 114.554 -0.065 0.000 3.044 117 T HA 0.312 4.663 4.350 0.002 0.000 0.260 117 T C -0.024 174.623 174.700 -0.089 0.000 1.019 117 T CA -0.375 61.672 62.100 -0.089 0.000 0.921 117 T CB 0.832 69.667 68.868 -0.055 0.000 1.053 117 T HN -0.067 nan 8.240 nan 0.000 0.533 118 V N 2.503 122.365 119.914 -0.087 0.000 2.488 118 V HA 0.740 4.861 4.120 0.002 0.000 0.293 118 V C -0.555 175.293 176.094 -0.410 0.000 1.027 118 V CA -0.478 61.750 62.300 -0.119 0.000 0.862 118 V CB 1.425 33.274 31.823 0.043 0.000 1.008 118 V HN 0.700 nan 8.190 nan 0.000 0.428 119 S N 3.268 118.620 115.700 -0.580 0.000 2.727 119 S HA 0.943 5.415 4.470 0.002 0.000 0.278 119 S C -0.541 173.756 174.600 -0.504 0.000 1.186 119 S CA -0.354 57.200 58.200 -1.077 0.000 0.836 119 S CB 1.848 64.782 63.200 -0.443 0.000 1.186 119 S HN 1.334 nan 8.310 nan 0.000 0.499 120 A N 0.200 122.853 122.820 -0.279 0.000 2.295 120 A HA 0.830 5.151 4.320 0.002 0.000 0.318 120 A C -0.114 177.552 177.584 0.137 0.000 1.134 120 A CA -0.765 51.341 52.037 0.114 0.000 0.827 120 A CB 1.084 20.226 19.000 0.237 0.000 1.136 120 A HN 1.381 nan 8.150 nan 0.000 0.493 121 V N 1.069 120.929 119.914 -0.091 0.000 2.863 121 V HA 0.425 4.546 4.120 0.002 0.000 0.307 121 V C 0.136 176.064 176.094 -0.276 0.000 1.061 121 V CA -0.611 61.313 62.300 -0.628 0.000 1.024 121 V CB 1.161 32.250 31.823 -1.224 0.000 1.049 121 V HN 1.033 nan 8.190 nan 0.000 0.471 122 c N 5.377 123.826 118.600 -0.253 0.000 2.459 122 c HA 0.528 5.099 4.570 0.002 0.000 0.374 122 c C 0.184 174.214 174.090 -0.100 0.000 1.241 122 c CA -0.766 55.499 56.329 -0.108 0.000 2.352 122 c CB 0.147 42.625 42.510 -0.054 0.000 2.490 122 c HN 0.751 nan 8.230 nan 0.000 0.583 123 L N 4.151 125.344 121.223 -0.049 0.000 2.334 123 L HA 0.511 4.852 4.340 0.002 0.000 0.275 123 L C -1.758 175.117 176.870 0.010 0.000 1.036 123 L CA -1.228 53.593 54.840 -0.032 0.000 0.807 123 L CB 1.475 43.516 42.059 -0.030 0.000 1.231 123 L HN 0.510 nan 8.230 nan 0.000 0.438 124 P HA 0.251 nan 4.420 nan 0.000 0.281 124 P C -0.921 176.425 177.300 0.077 0.000 1.281 124 P CA -0.527 62.643 63.100 0.116 0.000 0.811 124 P CB 1.334 33.175 31.700 0.235 0.000 1.154 125 S N -0.369 115.375 115.700 0.073 0.000 2.610 125 S HA 0.340 4.811 4.470 0.002 0.000 0.273 125 S C 1.577 176.212 174.600 0.057 0.000 1.274 125 S CA -0.073 58.151 58.200 0.040 0.000 1.023 125 S CB 0.953 64.162 63.200 0.015 0.000 0.962 125 S HN 0.574 nan 8.310 nan 0.000 0.523 126 A N 1.997 124.842 122.820 0.043 0.000 2.024 126 A HA -0.108 4.213 4.320 0.002 0.000 0.220 126 A C 2.024 179.637 177.584 0.048 0.000 1.164 126 A CA 1.909 53.976 52.037 0.051 0.000 0.643 126 A CB -0.742 18.281 19.000 0.039 0.000 0.806 126 A HN 0.843 nan 8.150 nan 0.000 0.451 127 S N -0.647 115.069 115.700 0.028 0.000 2.575 127 S HA 0.100 4.571 4.470 0.002 0.000 0.215 127 S C -0.112 174.481 174.600 -0.012 0.000 0.966 127 S CA -0.293 57.913 58.200 0.010 0.000 0.911 127 S CB -0.251 62.947 63.200 -0.004 0.000 0.780 127 S HN 0.374 nan 8.310 nan 0.000 0.514 128 D N 2.921 123.321 120.400 0.001 0.000 2.443 128 D HA 0.330 4.971 4.640 0.002 0.000 0.239 128 D C -0.588 175.628 176.300 -0.140 0.000 1.136 128 D CA 0.544 54.487 54.000 -0.095 0.000 0.879 128 D CB 0.834 41.625 40.800 -0.016 0.000 1.195 128 D HN 0.380 nan 8.370 nan 0.000 0.443 129 D N 0.846 121.033 120.400 -0.354 0.000 2.391 129 D HA 0.323 4.965 4.640 0.002 0.000 0.245 129 D C -1.399 174.577 176.300 -0.540 0.000 1.069 129 D CA -0.557 53.283 54.000 -0.267 0.000 0.831 129 D CB 0.408 41.115 40.800 -0.155 0.000 1.204 129 D HN 0.073 nan 8.370 nan 0.000 0.503 130 F N 2.647 122.588 119.950 -0.015 0.000 2.430 130 F HA 0.544 5.072 4.527 0.002 0.000 0.362 130 F C 0.672 176.463 175.800 -0.015 0.000 1.103 130 F CA -1.007 56.981 58.000 -0.019 0.000 1.045 130 F CB 1.418 40.403 39.000 -0.024 0.000 1.276 130 F HN 0.388 nan 8.300 nan 0.000 0.444 131 A N 2.091 124.958 122.820 0.078 0.000 2.466 131 A HA 0.622 4.943 4.320 0.002 0.000 0.238 131 A C 0.467 178.089 177.584 0.063 0.000 1.074 131 A CA -0.119 51.950 52.037 0.052 0.000 0.774 131 A CB 0.071 19.081 19.000 0.015 0.000 1.015 131 A HN 0.886 nan 8.150 nan 0.000 0.498 132 A N 0.559 123.408 122.820 0.049 0.000 2.498 132 A HA 0.504 4.826 4.320 0.002 0.000 0.239 132 A C 1.593 179.198 177.584 0.035 0.000 1.068 132 A CA 0.787 52.849 52.037 0.043 0.000 0.766 132 A CB -0.519 18.506 19.000 0.042 0.000 1.003 132 A HN 2.739 nan 8.150 nan 0.000 0.497 133 G N 1.306 110.125 108.800 0.031 0.000 2.258 133 G HA2 -0.209 3.753 3.960 0.002 0.000 0.233 133 G HA3 -0.209 3.753 3.960 0.002 0.000 0.233 133 G C 0.535 175.452 174.900 0.028 0.000 1.006 133 G CA 0.341 45.457 45.100 0.027 0.000 0.620 133 G HN 1.236 nan 8.290 nan 0.000 0.511 134 T N 2.652 117.228 114.554 0.037 0.000 2.928 134 T HA 0.452 4.803 4.350 0.002 0.000 0.305 134 T C 0.468 175.191 174.700 0.038 0.000 1.035 134 T CA 1.063 63.191 62.100 0.046 0.000 1.145 134 T CB 1.130 70.047 68.868 0.081 0.000 0.963 134 T HN 0.269 nan 8.240 nan 0.000 0.545 135 T N 3.848 118.429 114.554 0.044 0.000 2.743 135 T HA 0.430 4.782 4.350 0.002 0.000 0.293 135 T C 0.235 174.980 174.700 0.075 0.000 0.945 135 T CA -0.600 61.527 62.100 0.046 0.000 1.030 135 T CB 0.071 68.971 68.868 0.054 0.000 0.912 135 T HN 0.706 nan 8.240 nan 0.000 0.483 136 c N 2.581 121.211 118.600 0.050 0.000 3.017 136 c HA 0.883 5.455 4.570 0.002 0.000 0.380 136 c C -0.114 174.008 174.090 0.052 0.000 1.583 136 c CA -0.651 55.730 56.329 0.087 0.000 1.616 136 c CB 1.530 44.032 42.510 -0.014 0.000 2.145 136 c HN 0.608 nan 8.230 nan 0.000 0.466 137 V N 0.296 120.213 119.914 0.006 0.000 2.789 137 V HA 0.727 4.848 4.120 0.002 0.000 0.311 137 V C -0.318 175.593 176.094 -0.305 0.000 1.073 137 V CA -0.137 62.065 62.300 -0.163 0.000 0.921 137 V CB 1.943 33.598 31.823 -0.280 0.000 1.009 137 V HN 0.962 nan 8.190 nan 0.000 0.426 138 T N 2.310 116.677 114.554 -0.311 0.000 2.893 138 T HA 0.811 5.163 4.350 0.002 0.000 0.291 138 T C -0.522 173.949 174.700 -0.382 0.000 1.028 138 T CA -0.016 61.911 62.100 -0.287 0.000 0.995 138 T CB 1.655 70.455 68.868 -0.115 0.000 1.051 138 T HN 1.075 nan 8.240 nan 0.000 0.470 139 T N 0.231 114.544 114.554 -0.401 0.000 2.883 139 T HA 0.934 5.286 4.350 0.002 0.000 0.296 139 T C -0.008 174.490 174.700 -0.336 0.000 1.117 139 T CA -0.334 61.482 62.100 -0.474 0.000 1.006 139 T CB 1.648 70.056 68.868 -0.767 0.000 1.191 139 T HN 1.242 nan 8.240 nan 0.000 0.508 140 G N -0.623 107.924 108.800 -0.421 0.000 2.321 140 G HA2 0.353 4.314 3.960 0.002 0.000 0.298 140 G HA3 0.353 4.314 3.960 0.002 0.000 0.298 140 G C -1.408 173.242 174.900 -0.417 0.000 1.385 140 G CA -0.839 44.058 45.100 -0.339 0.000 0.856 140 G HN 0.690 nan 8.290 nan 0.000 0.584 141 W N 1.279 122.462 121.300 -0.195 0.000 3.015 141 W HA 0.412 5.073 4.660 0.002 0.000 0.429 141 W C 1.058 177.461 176.519 -0.193 0.000 0.976 141 W CA -0.168 56.985 57.345 -0.319 0.000 2.086 141 W CB 0.927 29.953 29.460 -0.723 0.000 1.125 141 W HN 0.829 nan 8.180 nan 0.000 0.721 142 G N 0.798 109.657 108.800 0.099 0.000 2.651 142 G HA2 0.333 4.294 3.960 0.002 0.000 0.260 142 G HA3 0.333 4.294 3.960 0.002 0.000 0.260 142 G C 0.042 174.989 174.900 0.079 0.000 1.216 142 G CA -0.690 44.479 45.100 0.115 0.000 0.913 142 G HN -0.011 nan 8.290 nan 0.000 0.535 143 L N -0.103 121.180 121.223 0.100 0.000 2.543 143 L HA 0.038 4.379 4.340 0.002 0.000 0.285 143 L C 1.975 178.888 176.870 0.073 0.000 1.236 143 L CA 0.507 55.407 54.840 0.099 0.000 0.871 143 L CB 0.532 42.679 42.059 0.146 0.000 1.121 143 L HN 0.793 nan 8.230 nan 0.000 0.501 144 T N -0.454 114.136 114.554 0.060 0.000 3.040 144 T HA 0.143 4.495 4.350 0.002 0.000 0.250 144 T C 0.520 175.256 174.700 0.059 0.000 1.058 144 T CA -0.266 61.860 62.100 0.043 0.000 0.988 144 T CB 0.188 69.070 68.868 0.023 0.000 0.993 144 T HN 0.634 nan 8.240 nan 0.000 0.519 145 R N -0.425 120.127 120.500 0.085 0.000 2.536 145 R HA 0.458 4.799 4.340 0.002 0.000 0.269 145 R C -2.066 174.326 176.300 0.154 0.000 1.113 145 R CA -0.805 55.355 56.100 0.099 0.000 0.948 145 R CB 1.338 31.673 30.300 0.059 0.000 1.237 145 R HN 0.193 nan 8.270 nan 0.000 0.441 152 P HA 0.368 nan 4.420 nan 0.000 0.271 152 P C -0.148 177.171 177.300 0.030 0.000 1.218 152 P CA -0.080 63.032 63.100 0.019 0.000 0.780 152 P CB 0.764 32.470 31.700 0.010 0.000 0.901 153 D N 0.847 121.238 120.400 -0.016 0.000 2.123 153 D HA -0.026 4.615 4.640 0.002 0.000 0.200 153 D C 0.731 177.011 176.300 -0.034 0.000 0.976 153 D CA 1.242 55.207 54.000 -0.059 0.000 0.831 153 D CB 0.109 40.862 40.800 -0.078 0.000 0.974 153 D HN 0.397 nan 8.370 nan 0.000 0.469 154 R N 0.473 120.898 120.500 -0.124 0.000 2.428 154 R HA 0.339 4.680 4.340 0.002 0.000 0.294 154 R C -0.341 175.746 176.300 -0.355 0.000 1.000 154 R CA -1.032 54.814 56.100 -0.424 0.000 0.960 154 R CB 1.405 31.352 30.300 -0.589 0.000 1.076 154 R HN -0.027 nan 8.270 nan 0.000 0.475 155 L N 2.946 123.825 121.223 -0.573 0.000 2.559 155 L HA -0.070 4.271 4.340 0.002 0.000 0.274 155 L C -0.358 176.272 176.870 -0.401 0.000 1.205 155 L CA 1.079 55.403 54.840 -0.860 0.000 0.907 155 L CB 0.308 41.961 42.059 -0.677 0.000 1.153 155 L HN 0.456 nan 8.230 nan 0.000 0.490 156 Q N 4.636 124.175 119.800 -0.434 0.000 2.248 156 Q HA 0.491 4.832 4.340 0.002 0.000 0.263 156 Q C -0.971 174.890 176.000 -0.232 0.000 1.007 156 Q CA -0.558 55.111 55.803 -0.222 0.000 0.877 156 Q CB 1.966 30.601 28.738 -0.172 0.000 1.315 156 Q HN 0.778 nan 8.270 nan 0.000 0.454 157 Q N -1.004 118.714 119.800 -0.136 0.000 2.456 157 Q HA 0.905 5.246 4.340 0.002 0.000 0.284 157 Q C -1.724 174.215 176.000 -0.102 0.000 1.061 157 Q CA -1.231 54.470 55.803 -0.171 0.000 0.799 157 Q CB 2.291 31.001 28.738 -0.047 0.000 1.445 157 Q HN 0.556 nan 8.270 nan 0.000 0.411 158 A N 0.931 123.678 122.820 -0.123 0.000 2.555 158 A HA 0.631 4.953 4.320 0.002 0.000 0.297 158 A C -1.227 176.320 177.584 -0.061 0.000 1.060 158 A CA -0.691 51.308 52.037 -0.063 0.000 0.710 158 A CB 2.084 21.052 19.000 -0.053 0.000 1.282 158 A HN 0.570 nan 8.150 nan 0.000 0.399 159 S N 1.073 116.766 115.700 -0.012 0.000 2.554 159 S HA 0.810 5.282 4.470 0.002 0.000 0.278 159 S C -0.239 174.357 174.600 -0.007 0.000 1.242 159 S CA -0.392 57.813 58.200 0.008 0.000 1.051 159 S CB 0.648 63.879 63.200 0.052 0.000 0.986 159 S HN 1.266 nan 8.310 nan 0.000 0.502 160 L N 0.183 121.395 121.223 -0.018 0.000 2.582 160 L HA 0.780 5.122 4.340 0.002 0.000 0.257 160 L C -3.197 173.654 176.870 -0.032 0.000 0.974 160 L CA -2.344 52.480 54.840 -0.027 0.000 0.851 160 L CB 2.318 44.350 42.059 -0.044 0.000 1.424 160 L HN 0.338 nan 8.230 nan 0.000 0.412 161 P HA 0.405 nan 4.420 nan 0.000 0.284 161 P C -1.034 176.245 177.300 -0.035 0.000 1.258 161 P CA -0.489 62.602 63.100 -0.016 0.000 0.824 161 P CB 1.892 33.593 31.700 0.003 0.000 1.038 162 L N 2.130 123.338 121.223 -0.025 0.000 2.375 162 L HA 0.427 4.768 4.340 0.002 0.000 0.271 162 L C 0.660 177.534 176.870 0.005 0.000 1.107 162 L CA -0.742 54.079 54.840 -0.030 0.000 0.806 162 L CB 0.276 42.328 42.059 -0.012 0.000 1.146 162 L HN 0.235 nan 8.230 nan 0.000 0.447 163 L N 0.770 122.001 121.223 0.014 0.000 2.286 163 L HA 0.527 4.868 4.340 0.002 0.000 0.265 163 L C 0.224 177.126 176.870 0.054 0.000 1.012 163 L CA -0.712 54.154 54.840 0.043 0.000 0.818 163 L CB 2.069 44.163 42.059 0.058 0.000 1.337 163 L HN 0.670 nan 8.230 nan 0.000 0.438 164 S N -1.030 114.710 115.700 0.066 0.000 2.610 164 S HA 0.219 4.691 4.470 0.002 0.000 0.273 164 S C 0.441 175.089 174.600 0.081 0.000 1.274 164 S CA -0.649 57.590 58.200 0.066 0.000 1.023 164 S CB 1.346 64.581 63.200 0.058 0.000 0.962 164 S HN 0.584 nan 8.310 nan 0.000 0.523 165 N N 1.426 120.173 118.700 0.078 0.000 2.223 165 N HA -0.051 4.690 4.740 0.002 0.000 0.185 165 N C 1.601 177.171 175.510 0.099 0.000 1.016 165 N CA 1.677 54.782 53.050 0.092 0.000 0.863 165 N CB -0.783 37.753 38.487 0.081 0.000 0.983 165 N HN 0.764 nan 8.380 nan 0.000 0.429 166 T N 0.065 114.667 114.554 0.080 0.000 2.708 166 T HA -0.140 4.211 4.350 0.002 0.000 0.266 166 T C 1.684 176.432 174.700 0.080 0.000 1.037 166 T CA 1.390 63.532 62.100 0.071 0.000 1.146 166 T CB -0.445 68.454 68.868 0.051 0.000 0.865 166 T HN 0.322 nan 8.240 nan 0.000 0.435 167 N N 0.178 118.930 118.700 0.087 0.000 2.309 167 N HA -0.071 4.670 4.740 0.002 0.000 0.182 167 N C 1.949 177.565 175.510 0.177 0.000 1.018 167 N CA 0.829 53.940 53.050 0.101 0.000 0.876 167 N CB -0.686 37.862 38.487 0.102 0.000 0.972 167 N HN 0.380 nan 8.380 nan 0.000 0.434 168 c N 0.619 119.339 118.600 0.200 0.000 2.435 168 c HA 0.103 4.674 4.570 0.002 0.000 0.279 168 c C 2.135 176.414 174.090 0.315 0.000 1.321 168 c CA 0.604 57.109 56.329 0.294 0.000 1.752 168 c CB -0.949 41.697 42.510 0.227 0.000 1.959 168 c HN 0.431 nan 8.230 nan 0.000 0.500 169 K N 0.403 120.931 120.400 0.213 0.000 2.360 169 K HA -0.116 4.205 4.320 0.002 0.000 0.201 169 K C 1.930 178.598 176.600 0.113 0.000 1.046 169 K CA 1.068 57.467 56.287 0.187 0.000 0.945 169 K CB -0.106 32.473 32.500 0.131 0.000 0.750 169 K HN 0.576 nan 8.250 nan 0.000 0.464 170 K N -0.374 120.052 120.400 0.043 0.000 2.283 170 K HA -0.129 4.193 4.320 0.002 0.000 0.202 170 K C 1.337 177.798 176.600 -0.231 0.000 1.048 170 K CA 1.203 57.419 56.287 -0.119 0.000 0.948 170 K CB 0.036 32.403 32.500 -0.222 0.000 0.742 170 K HN 0.208 nan 8.250 nan 0.000 0.458 171 Y N -1.871 118.367 120.300 -0.102 0.000 2.353 171 Y HA -0.015 4.536 4.550 0.003 0.000 0.294 171 Y C 1.329 176.982 175.900 -0.411 0.000 1.135 171 Y CA 0.562 58.463 58.100 -0.331 0.000 1.176 171 Y CB 0.140 38.314 38.460 -0.477 0.000 1.124 171 Y HN 0.047 nan 8.280 nan 0.000 0.537 172 W N -0.061 121.382 121.300 0.240 0.000 3.127 172 W HA 0.427 5.088 4.660 0.002 0.000 0.344 172 W C 1.428 178.047 176.519 0.166 0.000 1.151 172 W CA 0.447 57.922 57.345 0.216 0.000 1.765 172 W CB 0.120 29.741 29.460 0.268 0.000 1.085 172 W HN 0.225 nan 8.180 nan 0.000 0.596 173 G N 1.554 110.525 108.800 0.284 0.000 2.596 173 G HA2 -0.473 3.488 3.960 0.002 0.000 0.295 173 G HA3 -0.473 3.488 3.960 0.002 0.000 0.295 173 G C 1.023 176.040 174.900 0.196 0.000 1.240 173 G CA 1.576 46.790 45.100 0.190 0.000 0.985 173 G HN 0.304 nan 8.290 nan 0.000 0.555 174 T N -1.085 113.557 114.554 0.147 0.000 3.160 174 T HA 0.209 4.561 4.350 0.002 0.000 0.257 174 T C 1.767 176.543 174.700 0.127 0.000 1.147 174 T CA 1.636 63.806 62.100 0.116 0.000 1.064 174 T CB -0.006 68.905 68.868 0.072 0.000 0.949 174 T HN 0.657 nan 8.240 nan 0.000 0.526 175 K N 0.465 120.979 120.400 0.190 0.000 2.365 175 K HA 0.139 4.461 4.320 0.002 0.000 0.199 175 K C 0.233 176.980 176.600 0.245 0.000 1.045 175 K CA 0.270 56.657 56.287 0.167 0.000 0.962 175 K CB 0.047 32.669 32.500 0.202 0.000 0.759 175 K HN 0.377 nan 8.250 nan 0.000 0.469 176 I N 2.944 123.672 120.570 0.264 0.000 2.363 176 I HA 0.056 4.227 4.170 0.002 0.000 0.292 176 I C 0.304 176.511 176.117 0.149 0.000 1.075 176 I CA -0.007 61.428 61.300 0.225 0.000 1.333 176 I CB 0.387 38.516 38.000 0.215 0.000 1.415 176 I HN -0.058 nan 8.210 nan 0.000 0.502 177 K N 4.573 125.052 120.400 0.132 0.000 2.210 177 K HA 0.288 4.610 4.320 0.002 0.000 0.236 177 K C 0.469 177.117 176.600 0.080 0.000 1.016 177 K CA -0.746 55.595 56.287 0.089 0.000 0.913 177 K CB 0.944 33.487 32.500 0.071 0.000 1.141 177 K HN 0.257 nan 8.250 nan 0.000 0.462 178 D N 0.769 121.206 120.400 0.062 0.000 2.218 178 D HA -0.087 4.554 4.640 0.002 0.000 0.204 178 D C 0.858 177.193 176.300 0.059 0.000 0.976 178 D CA 1.122 55.157 54.000 0.057 0.000 0.853 178 D CB 0.077 40.905 40.800 0.047 0.000 0.939 178 D HN 0.581 nan 8.370 nan 0.000 0.481 179 A N -0.446 122.410 122.820 0.060 0.000 2.411 179 A HA 0.286 4.607 4.320 0.002 0.000 0.251 179 A C 0.373 178.001 177.584 0.073 0.000 1.317 179 A CA 0.005 52.078 52.037 0.061 0.000 0.904 179 A CB -0.376 18.655 19.000 0.051 0.000 0.993 179 A HN 0.096 nan 8.150 nan 0.000 0.504 180 M N -0.576 119.070 119.600 0.076 0.000 2.591 180 M HA 0.629 5.110 4.480 0.002 0.000 0.306 180 M C -0.901 175.432 176.300 0.055 0.000 1.190 180 M CA -0.448 54.895 55.300 0.072 0.000 0.889 180 M CB 2.535 35.187 32.600 0.087 0.000 1.728 180 M HN 0.213 nan 8.290 nan 0.000 0.458 181 I N 0.583 121.181 120.570 0.047 0.000 2.656 181 I HA 0.520 4.691 4.170 0.002 0.000 0.292 181 I C -1.500 174.650 176.117 0.056 0.000 1.144 181 I CA -0.467 60.857 61.300 0.040 0.000 1.038 181 I CB 1.518 39.526 38.000 0.013 0.000 1.244 181 I HN 0.775 nan 8.210 nan 0.000 0.420 182 c N 5.880 124.505 118.600 0.041 0.000 2.365 182 c HA 1.000 5.572 4.570 0.002 0.000 0.349 182 c C 0.258 174.361 174.090 0.021 0.000 1.191 182 c CA -0.222 56.141 56.329 0.055 0.000 2.114 182 c CB 0.715 43.255 42.510 0.050 0.000 2.367 182 c HN 0.853 nan 8.230 nan 0.000 0.530 183 A N 1.306 124.156 122.820 0.050 0.000 2.589 183 A HA 0.928 5.249 4.320 0.002 0.000 0.296 183 A C -0.157 177.439 177.584 0.020 0.000 1.062 183 A CA 0.424 52.436 52.037 -0.042 0.000 0.686 183 A CB 0.930 19.768 19.000 -0.270 0.000 1.282 183 A HN 2.477 nan 8.150 nan 0.000 0.404 184 G N -0.069 108.717 108.800 -0.023 0.000 2.358 184 G HA2 0.526 4.488 3.960 0.002 0.000 0.198 184 G HA3 0.526 4.488 3.960 0.002 0.000 0.198 184 G C 0.804 175.671 174.900 -0.056 0.000 1.220 184 G CA 1.481 46.569 45.100 -0.020 0.000 1.187 184 G HN 2.627 nan 8.290 nan 0.000 0.544 185 A N -1.873 120.897 122.820 -0.083 0.000 2.816 185 A HA 0.077 4.399 4.320 0.002 0.000 0.270 185 A C 1.664 179.225 177.584 -0.039 0.000 1.413 185 A CA 2.790 54.759 52.037 -0.113 0.000 0.866 185 A CB -2.170 16.689 19.000 -0.234 0.000 1.032 185 A HN 2.619 nan 8.150 nan 0.000 0.642 186 S N -2.601 113.086 115.700 -0.021 0.000 2.650 186 S HA 0.509 4.980 4.470 0.002 0.000 0.240 186 S C 1.698 176.300 174.600 0.004 0.000 1.007 186 S CA 1.061 59.260 58.200 -0.002 0.000 0.984 186 S CB 0.486 63.685 63.200 -0.001 0.000 0.910 186 S HN 2.453 nan 8.310 nan 0.000 0.509 187 G N 0.484 109.285 108.800 0.002 0.000 2.192 187 G HA2 -0.163 3.799 3.960 0.002 0.000 0.193 187 G HA3 -0.163 3.799 3.960 0.002 0.000 0.193 187 G C 0.004 174.910 174.900 0.009 0.000 0.999 187 G CA -0.013 45.092 45.100 0.008 0.000 0.659 187 G HN 1.562 nan 8.290 nan 0.000 0.503 188 V N -2.554 117.363 119.914 0.004 0.000 3.141 188 V HA 0.989 5.110 4.120 0.002 0.000 0.312 188 V C -0.266 175.832 176.094 0.006 0.000 1.157 188 V CA -0.177 62.126 62.300 0.005 0.000 1.041 188 V CB 1.851 33.673 31.823 -0.000 0.000 1.071 188 V HN 1.517 nan 8.190 nan 0.000 0.441 189 S N 0.569 116.275 115.700 0.010 0.000 2.542 189 S HA 0.607 5.078 4.470 0.002 0.000 0.276 189 S C -0.541 174.066 174.600 0.011 0.000 1.148 189 S CA -0.282 57.925 58.200 0.012 0.000 0.886 189 S CB 1.940 65.143 63.200 0.005 0.000 1.109 189 S HN 1.237 nan 8.310 nan 0.000 0.458 190 S N 1.879 117.586 115.700 0.012 0.000 2.593 190 S HA 0.648 5.120 4.470 0.002 0.000 0.269 190 S C -0.107 174.480 174.600 -0.021 0.000 1.334 190 S CA -0.324 57.873 58.200 -0.005 0.000 1.015 190 S CB 0.949 64.128 63.200 -0.034 0.000 0.912 190 S HN 0.850 nan 8.310 nan 0.000 0.541 191 c N 1.607 120.207 118.600 -0.001 0.000 3.340 191 c HA 0.578 5.149 4.570 0.002 0.000 0.333 191 c C -0.994 173.124 174.090 0.047 0.000 1.464 191 c CA -0.948 55.388 56.329 0.011 0.000 1.337 191 c CB 0.754 43.286 42.510 0.037 0.000 1.740 191 c HN 0.857 nan 8.230 nan 0.000 0.450 192 M N 2.286 121.927 119.600 0.068 0.000 2.255 192 M HA 0.346 4.827 4.480 0.002 0.000 0.356 192 M C 1.295 177.681 176.300 0.143 0.000 1.338 192 M CA 2.106 57.475 55.300 0.115 0.000 0.962 192 M CB -0.379 32.306 32.600 0.142 0.000 1.877 192 M HN 1.152 nan 8.290 nan 0.000 0.463 193 G N 1.608 110.503 108.800 0.158 0.000 2.232 193 G HA2 -0.208 3.753 3.960 0.002 0.000 0.226 193 G HA3 -0.208 3.753 3.960 0.002 0.000 0.226 193 G C 0.757 175.798 174.900 0.235 0.000 0.996 193 G CA 0.117 45.336 45.100 0.198 0.000 0.626 193 G HN 0.644 nan 8.290 nan 0.000 0.509 194 D N 0.982 121.469 120.400 0.146 0.000 2.333 194 D HA 0.184 4.825 4.640 0.002 0.000 0.208 194 D C 1.416 177.764 176.300 0.080 0.000 0.984 194 D CA 0.744 54.808 54.000 0.107 0.000 0.873 194 D CB 0.072 40.899 40.800 0.045 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.497 115.255 115.700 0.086 0.000 2.561 195 S HA 0.257 4.728 4.470 0.002 0.000 0.294 195 S C 1.571 176.171 174.600 0.000 0.000 1.294 195 S CA 0.868 59.115 58.200 0.080 0.000 1.055 195 S CB 0.873 64.185 63.200 0.187 0.000 0.819 195 S HN 0.478 nan 8.310 nan 0.000 0.503 196 G N 2.077 110.874 108.800 -0.005 0.000 2.284 196 G HA2 -0.207 3.754 3.960 0.002 0.000 0.247 196 G HA3 -0.207 3.754 3.960 0.002 0.000 0.247 196 G C 0.485 175.405 174.900 0.034 0.000 1.012 196 G CA 0.072 45.160 45.100 -0.019 0.000 0.618 196 G HN 1.151 nan 8.290 nan 0.000 0.521 197 G N 1.064 109.895 108.800 0.051 0.000 2.684 197 G HA2 0.555 4.517 3.960 0.002 0.000 0.255 197 G HA3 0.555 4.517 3.960 0.002 0.000 0.255 197 G C -1.878 173.061 174.900 0.066 0.000 1.219 197 G CA -0.023 45.115 45.100 0.064 0.000 0.901 197 G HN 0.443 nan 8.290 nan 0.000 0.548 198 P HA 0.359 nan 4.420 nan 0.000 0.287 198 P C -1.224 176.046 177.300 -0.050 0.000 1.270 198 P CA -0.609 62.500 63.100 0.015 0.000 0.844 198 P CB 2.091 33.825 31.700 0.057 0.000 1.068 199 L N 4.246 125.413 121.223 -0.093 0.000 2.377 199 L HA 0.421 4.762 4.340 0.002 0.000 0.270 199 L C -0.841 175.913 176.870 -0.193 0.000 0.991 199 L CA -0.836 53.872 54.840 -0.221 0.000 0.851 199 L CB 1.099 42.902 42.059 -0.425 0.000 1.218 199 L HN 0.213 nan 8.230 nan 0.000 0.420 200 V N 1.592 121.425 119.914 -0.135 0.000 2.715 200 V HA 0.818 4.940 4.120 0.002 0.000 0.310 200 V C -0.363 175.849 176.094 0.197 0.000 1.054 200 V CA -0.612 61.694 62.300 0.010 0.000 0.928 200 V CB 1.340 33.238 31.823 0.125 0.000 1.007 200 V HN 0.818 nan 8.190 nan 0.000 0.437 201 c N 3.017 121.725 118.600 0.180 0.000 2.563 201 c HA 0.594 5.165 4.570 0.002 0.000 0.314 201 c C 0.039 174.191 174.090 0.103 0.000 1.199 201 c CA -0.880 55.562 56.329 0.187 0.000 1.564 201 c CB 1.439 43.992 42.510 0.072 0.000 2.173 201 c HN 1.040 nan 8.230 nan 0.000 0.485 202 K N 1.805 122.079 120.400 -0.210 0.000 2.312 202 K HA 0.375 4.697 4.320 0.002 0.000 0.287 202 K C -0.501 175.990 176.600 -0.182 0.000 1.062 202 K CA 0.065 56.040 56.287 -0.520 0.000 0.934 202 K CB 0.413 32.375 32.500 -0.896 0.000 1.027 202 K HN 0.512 nan 8.250 nan 0.000 0.478 203 K N 3.467 123.794 120.400 -0.122 0.000 2.545 203 K HA 0.209 4.530 4.320 0.002 0.000 0.252 203 K C -0.947 175.602 176.600 -0.086 0.000 0.948 203 K CA -0.374 55.881 56.287 -0.053 0.000 0.827 203 K CB 0.724 33.253 32.500 0.049 0.000 1.128 203 K HN 0.604 nan 8.250 nan 0.000 0.429 204 N N 3.341 121.986 118.700 -0.093 0.000 2.721 204 N HA -0.228 4.514 4.740 0.002 0.000 0.249 204 N C 0.458 175.916 175.510 -0.087 0.000 1.072 204 N CA 1.597 54.599 53.050 -0.079 0.000 0.710 204 N CB -1.149 37.302 38.487 -0.060 0.000 0.993 204 N HN 1.078 nan 8.380 nan 0.000 0.547 205 G N -2.347 106.375 108.800 -0.130 0.000 2.199 205 G HA2 -0.107 3.854 3.960 0.002 0.000 0.254 205 G HA3 -0.107 3.854 3.960 0.002 0.000 0.254 205 G C 0.098 174.898 174.900 -0.167 0.000 0.982 205 G CA 0.755 45.771 45.100 -0.140 0.000 0.632 205 G HN 1.237 nan 8.290 nan 0.000 0.529 206 A N -0.718 122.005 122.820 -0.162 0.000 2.365 206 A HA 0.683 5.004 4.320 0.002 0.000 0.318 206 A C -0.472 177.018 177.584 -0.156 0.000 1.091 206 A CA -0.692 51.280 52.037 -0.108 0.000 0.763 206 A CB 0.817 19.809 19.000 -0.014 0.000 1.248 206 A HN 0.632 nan 8.150 nan 0.000 0.442 207 W N 1.588 122.913 121.300 0.042 0.000 2.304 207 W HA 0.442 5.103 4.660 0.002 0.000 0.313 207 W C 0.127 176.539 176.519 -0.178 0.000 1.323 207 W CA 0.578 57.921 57.345 -0.004 0.000 1.223 207 W CB 1.192 30.727 29.460 0.125 0.000 1.237 207 W HN 0.569 nan 8.180 nan 0.000 0.535 208 T N 4.576 119.181 114.554 0.084 0.000 2.829 208 T HA 0.302 4.654 4.350 0.002 0.000 0.280 208 T C -0.869 173.756 174.700 -0.125 0.000 0.999 208 T CA -0.832 61.250 62.100 -0.031 0.000 0.983 208 T CB 1.249 70.162 68.868 0.076 0.000 0.968 208 T HN 0.153 nan 8.240 nan 0.000 0.446 209 L N 4.780 125.893 121.223 -0.183 0.000 2.407 209 L HA 0.266 4.608 4.340 0.002 0.000 0.282 209 L C 0.734 177.467 176.870 -0.229 0.000 1.110 209 L CA 0.497 55.219 54.840 -0.198 0.000 0.863 209 L CB 0.094 42.052 42.059 -0.167 0.000 1.207 209 L HN 0.590 nan 8.230 nan 0.000 0.454 210 V N 4.214 123.932 119.914 -0.326 0.000 2.949 210 V HA 0.436 4.557 4.120 0.002 0.000 0.245 210 V C 1.036 176.977 176.094 -0.254 0.000 1.086 210 V CA 0.796 62.820 62.300 -0.460 0.000 1.097 210 V CB 0.074 31.433 31.823 -0.774 0.000 0.762 210 V HN 0.843 nan 8.190 nan 0.000 0.470 211 G N -0.612 108.077 108.800 -0.184 0.000 2.690 211 G HA2 0.711 4.672 3.960 0.002 0.000 0.291 211 G HA3 0.711 4.672 3.960 0.002 0.000 0.291 211 G C -1.624 173.307 174.900 0.051 0.000 1.403 211 G CA -0.557 44.512 45.100 -0.053 0.000 0.864 211 G HN 0.032 nan 8.290 nan 0.000 0.480 212 I N 0.983 121.642 120.570 0.148 0.000 2.418 212 I HA 0.237 4.408 4.170 0.002 0.000 0.287 212 I C 0.080 176.301 176.117 0.174 0.000 1.008 212 I CA -1.040 60.344 61.300 0.140 0.000 1.104 212 I CB 2.214 40.267 38.000 0.089 0.000 1.264 212 I HN 0.133 nan 8.210 nan 0.000 0.438 213 V N 5.288 125.291 119.914 0.149 0.000 2.539 213 V HA -0.075 4.047 4.120 0.002 0.000 0.300 213 V C 0.898 176.960 176.094 -0.054 0.000 1.019 213 V CA 0.839 63.083 62.300 -0.094 0.000 1.160 213 V CB 0.659 32.463 31.823 -0.032 0.000 0.901 213 V HN 0.983 nan 8.190 nan 0.000 0.481 214 S N 5.012 120.593 115.700 -0.199 0.000 3.142 214 S HA 0.359 4.831 4.470 0.002 0.000 0.223 214 S C 0.002 174.614 174.600 0.019 0.000 0.939 214 S CA 0.066 58.297 58.200 0.053 0.000 0.826 214 S CB 0.535 63.785 63.200 0.082 0.000 0.823 214 S HN 0.889 nan 8.310 nan 0.000 0.612 215 W N -0.242 120.852 121.300 -0.343 0.000 2.961 215 W HA 0.637 5.298 4.660 0.002 0.000 0.368 215 W C -0.204 176.073 176.519 -0.403 0.000 1.213 215 W CA -0.390 56.733 57.345 -0.370 0.000 1.173 215 W CB 0.236 29.454 29.460 -0.403 0.000 1.487 215 W HN 0.605 nan 8.180 nan 0.000 0.585 216 G N 0.235 108.988 108.800 -0.079 0.000 2.356 216 G HA2 0.306 4.268 3.960 0.002 0.000 0.281 216 G HA3 0.306 4.268 3.960 0.002 0.000 0.281 216 G C -1.179 173.800 174.900 0.133 0.000 1.246 216 G CA -0.219 44.744 45.100 -0.229 0.000 0.889 216 G HN 0.835 nan 8.290 nan 0.000 0.486 217 S N -0.054 115.843 115.700 0.329 0.000 2.563 217 S HA 0.278 4.750 4.470 0.002 0.000 0.294 217 S C 1.973 176.625 174.600 0.087 0.000 1.279 217 S CA 0.918 59.318 58.200 0.333 0.000 1.069 217 S CB 0.575 63.893 63.200 0.197 0.000 0.828 217 S HN 1.871 nan 8.310 nan 0.000 0.497 218 S N 2.918 118.663 115.700 0.075 0.000 2.469 218 S HA -0.102 4.369 4.470 0.002 0.000 0.238 218 S C 1.405 175.789 174.600 -0.361 0.000 0.998 218 S CA 1.224 59.381 58.200 -0.072 0.000 0.957 218 S CB -0.774 62.433 63.200 0.011 0.000 0.764 218 S HN 0.978 nan 8.310 nan 0.000 0.514 219 T N -3.280 111.092 114.554 -0.303 0.000 3.085 219 T HA 0.304 4.655 4.350 0.002 0.000 0.264 219 T C 0.603 175.110 174.700 -0.322 0.000 1.019 219 T CA 0.170 61.953 62.100 -0.528 0.000 0.910 219 T CB -1.144 67.722 68.868 -0.004 0.000 1.059 219 T HN 0.468 nan 8.240 nan 0.000 0.542 220 c N 1.995 120.467 118.600 -0.214 0.000 4.350 220 c HA -0.148 4.423 4.570 0.002 0.000 0.302 220 c C 0.987 175.072 174.090 -0.009 0.000 1.390 220 c CA 0.298 56.578 56.329 -0.082 0.000 2.016 220 c CB -3.323 39.145 42.510 -0.070 0.000 1.271 220 c HN 0.893 nan 8.230 nan 0.000 0.760 221 S N 0.879 116.583 115.700 0.007 0.000 2.525 221 S HA 0.292 4.763 4.470 0.002 0.000 0.285 221 S C 1.475 176.081 174.600 0.009 0.000 1.283 221 S CA 0.695 58.907 58.200 0.021 0.000 1.072 221 S CB 0.769 63.981 63.200 0.020 0.000 0.867 221 S HN 0.957 nan 8.310 nan 0.000 0.492 222 T N 2.040 116.602 114.554 0.013 0.000 3.160 222 T HA 0.087 4.438 4.350 0.002 0.000 0.257 222 T C 1.173 175.866 174.700 -0.011 0.000 1.147 222 T CA 0.575 62.677 62.100 0.004 0.000 1.064 222 T CB -0.079 68.797 68.868 0.014 0.000 0.949 222 T HN 0.428 nan 8.240 nan 0.000 0.526 223 S N 0.603 116.295 115.700 -0.013 0.000 2.540 223 S HA 0.213 4.684 4.470 0.002 0.000 0.218 223 S C 0.416 174.967 174.600 -0.081 0.000 0.977 223 S CA -0.380 57.812 58.200 -0.015 0.000 0.918 223 S CB 0.408 63.621 63.200 0.021 0.000 0.806 223 S HN 0.550 nan 8.310 nan 0.000 0.496 224 T N 4.496 118.972 114.554 -0.130 0.000 2.855 224 T HA 0.422 4.773 4.350 0.002 0.000 0.281 224 T C -2.816 171.733 174.700 -0.252 0.000 1.007 224 T CA -1.594 60.333 62.100 -0.289 0.000 1.009 224 T CB 1.882 70.656 68.868 -0.158 0.000 0.983 224 T HN -0.015 nan 8.240 nan 0.000 0.455 225 P HA 0.295 nan 4.420 nan 0.000 0.275 225 P C 0.030 177.354 177.300 0.040 0.000 1.228 225 P CA -0.264 62.743 63.100 -0.156 0.000 0.786 225 P CB 0.688 32.251 31.700 -0.227 0.000 0.927 226 G N 1.238 110.042 108.800 0.006 0.000 2.476 226 G HA2 0.477 4.439 3.960 0.002 0.000 0.286 226 G HA3 0.477 4.439 3.960 0.002 0.000 0.286 226 G C -0.794 173.928 174.900 -0.298 0.000 1.177 226 G CA -0.498 44.507 45.100 -0.159 0.000 0.870 226 G HN 0.358 nan 8.290 nan 0.000 0.528 227 V N 1.178 120.606 119.914 -0.809 0.000 2.459 227 V HA 0.468 4.589 4.120 0.002 0.000 0.295 227 V C -1.072 174.557 176.094 -0.775 0.000 1.029 227 V CA -0.675 61.115 62.300 -0.850 0.000 0.874 227 V CB 0.847 31.588 31.823 -1.803 0.000 0.985 227 V HN 0.610 nan 8.190 nan 0.000 0.438 228 Y N 1.599 121.728 120.300 -0.284 0.000 2.524 228 Y HA 0.746 5.297 4.550 0.002 0.000 0.344 228 Y C 0.511 176.366 175.900 -0.074 0.000 1.012 228 Y CA -1.065 56.949 58.100 -0.145 0.000 1.068 228 Y CB 1.713 40.101 38.460 -0.120 0.000 1.249 228 Y HN 0.718 nan 8.280 nan 0.000 0.468 229 A N 2.483 125.375 122.820 0.119 0.000 2.450 229 A HA 0.316 4.638 4.320 0.002 0.000 0.255 229 A C 0.280 177.911 177.584 0.080 0.000 1.096 229 A CA -0.537 51.559 52.037 0.099 0.000 0.778 229 A CB -0.019 19.038 19.000 0.094 0.000 1.031 229 A HN 0.802 nan 8.150 nan 0.000 0.494 230 R N 3.501 124.039 120.500 0.063 0.000 2.272 230 R HA 0.261 4.603 4.340 0.002 0.000 0.334 230 R C 0.399 176.721 176.300 0.037 0.000 1.117 230 R CA -0.321 55.802 56.100 0.038 0.000 0.966 230 R CB 0.172 30.500 30.300 0.048 0.000 1.049 230 R HN 0.562 nan 8.270 nan 0.000 0.477 231 V N 3.247 123.168 119.914 0.012 0.000 2.469 231 V HA -0.274 3.847 4.120 0.002 0.000 0.251 231 V C 2.364 178.486 176.094 0.048 0.000 1.064 231 V CA 2.383 64.698 62.300 0.025 0.000 1.066 231 V CB -0.662 31.151 31.823 -0.016 0.000 0.667 231 V HN 0.931 nan 8.190 nan 0.000 0.461 232 T N -1.032 113.555 114.554 0.056 0.000 2.881 232 T HA -0.113 4.239 4.350 0.002 0.000 0.270 232 T C 1.704 176.450 174.700 0.076 0.000 1.068 232 T CA 1.383 63.535 62.100 0.087 0.000 1.131 232 T CB -0.365 68.581 68.868 0.129 0.000 0.871 232 T HN 0.498 nan 8.240 nan 0.000 0.479 233 A N 0.448 123.310 122.820 0.070 0.000 2.218 233 A HA 0.526 4.847 4.320 0.002 0.000 0.209 233 A C 1.990 179.620 177.584 0.077 0.000 1.168 233 A CA 0.227 52.303 52.037 0.066 0.000 0.804 233 A CB -0.355 18.680 19.000 0.058 0.000 0.834 233 A HN 0.574 nan 8.150 nan 0.000 0.482 234 L N -1.935 119.344 121.223 0.093 0.000 2.920 234 L HA 0.158 4.500 4.340 0.002 0.000 0.257 234 L C 1.911 178.899 176.870 0.197 0.000 1.150 234 L CA 0.066 54.991 54.840 0.142 0.000 0.959 234 L CB 0.386 42.520 42.059 0.125 0.000 1.321 234 L HN 0.152 nan 8.230 nan 0.000 0.555 235 V N 0.781 120.768 119.914 0.121 0.000 2.490 235 V HA -0.267 3.854 4.120 0.002 0.000 0.250 235 V C 1.860 177.989 176.094 0.059 0.000 1.061 235 V CA 2.278 64.627 62.300 0.080 0.000 1.064 235 V CB -0.313 31.537 31.823 0.045 0.000 0.670 235 V HN 0.558 nan 8.190 nan 0.000 0.461 236 N N -1.294 117.456 118.700 0.083 0.000 2.166 236 N HA -0.241 4.500 4.740 0.002 0.000 0.186 236 N C 1.591 177.143 175.510 0.071 0.000 1.019 236 N CA 1.636 54.721 53.050 0.058 0.000 0.856 236 N CB -0.313 38.216 38.487 0.070 0.000 0.993 236 N HN 0.762 nan 8.380 nan 0.000 0.426 237 W N 1.805 123.085 121.300 -0.033 0.000 2.381 237 W HA -0.095 4.567 4.660 0.003 0.000 0.301 237 W C 1.779 178.244 176.519 -0.089 0.000 1.205 237 W CA 0.711 58.033 57.345 -0.039 0.000 1.285 237 W CB -0.468 28.988 29.460 -0.007 0.000 1.133 237 W HN -0.252 nan 8.180 nan 0.000 0.521 238 V N 0.925 120.749 119.914 -0.150 0.000 2.295 238 V HA -0.353 3.769 4.120 0.002 0.000 0.246 238 V C 2.372 178.158 176.094 -0.514 0.000 1.049 238 V CA 2.405 64.430 62.300 -0.459 0.000 1.024 238 V CB -1.184 30.542 31.823 -0.161 0.000 0.648 238 V HN 0.174 nan 8.190 nan 0.000 0.447 239 Q N -0.478 119.140 119.800 -0.304 0.000 2.061 239 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 239 Q C 2.374 178.183 176.000 -0.318 0.000 0.984 239 Q CA 1.743 57.382 55.803 -0.274 0.000 0.846 239 Q CB -0.334 28.313 28.738 -0.151 0.000 0.902 239 Q HN 0.576 nan 8.270 nan 0.000 0.421 240 Q N -0.836 118.786 119.800 -0.297 0.000 2.084 240 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 240 Q C 2.105 177.871 176.000 -0.390 0.000 0.978 240 Q CA 1.944 57.586 55.803 -0.267 0.000 0.844 240 Q CB -0.509 28.122 28.738 -0.177 0.000 0.898 240 Q HN 0.433 nan 8.270 nan 0.000 0.426 241 T N 1.696 115.862 114.554 -0.647 0.000 2.708 241 T HA -0.119 4.233 4.350 0.002 0.000 0.266 241 T C 1.953 176.168 174.700 -0.808 0.000 1.037 241 T CA 0.861 62.486 62.100 -0.791 0.000 1.146 241 T CB -0.194 67.933 68.868 -1.235 0.000 0.865 241 T HN 0.033 nan 8.240 nan 0.000 0.435 242 L N 1.086 121.762 121.223 -0.911 0.000 2.083 242 L HA 0.079 4.420 4.340 0.002 0.000 0.209 242 L C 2.760 179.373 176.870 -0.429 0.000 1.083 242 L CA 1.412 55.703 54.840 -0.914 0.000 0.752 242 L CB -1.088 40.445 42.059 -0.877 0.000 0.899 242 L HN 0.246 nan 8.230 nan 0.000 0.433 243 A N -0.960 121.661 122.820 -0.331 0.000 1.930 243 A HA -0.021 4.300 4.320 0.002 0.000 0.217 243 A C 2.276 179.785 177.584 -0.124 0.000 1.175 243 A CA 1.485 53.411 52.037 -0.185 0.000 0.627 243 A CB -0.666 18.240 19.000 -0.157 0.000 0.815 243 A HN 0.350 nan 8.150 nan 0.000 0.443 244 A N -1.089 121.644 122.820 -0.145 0.000 2.275 244 A HA 0.252 4.573 4.320 0.002 0.000 0.212 244 A C 0.677 178.258 177.584 -0.007 0.000 1.201 244 A CA -0.042 51.957 52.037 -0.064 0.000 0.843 244 A CB -0.093 18.874 19.000 -0.056 0.000 0.873 244 A HN 0.512 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.694 118.700 -0.010 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.133 53.050 0.138 0.000 0.885 245 N CB 0.000 38.610 38.487 0.204 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667