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 3c1a_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPVRLALIGA GRWGKNYIRT IAGLPGAALV RLASSNPDNL ALVPPGCVIE DATA SEQUENCE SDWRSVVSAP EVEAVIIATP PATHAEITLA AIASGKAVLV EKPLTLDLAE DATA SEQUENCE AEAVAAAAKA TGVXVWVEHT QLFNPAWEAL KADLTSIGPI LAVRSEAGNH DATA SEQUENCE GPYRPGGVPX LWDWGAHDVS XVLDLXGRDP DSTSASWAAR GEKDGGEAGD DATA SEQUENCE VTLTLAFSTV EAHIRLCNTX DKCRRLAVFG EAGTLVXDDR ATDKLTLHPP DATA SEQUENCE QPDGNWPVGQ GHALTVTDEX PLTRAVRLFA GAVRQPEPGP SPLELGLRVV DATA SEQUENCE RVLGACS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.018 0.000 1.055 8 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 8 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 9 P HA 0.240 nan 4.420 nan 0.000 0.269 9 P C -0.673 176.611 177.300 -0.027 0.000 1.209 9 P CA -0.500 62.589 63.100 -0.018 0.000 0.776 9 P CB 0.454 32.148 31.700 -0.010 0.000 0.876 10 V N 4.158 124.048 119.914 -0.039 0.000 2.572 10 V HA 0.076 4.204 4.120 0.014 0.000 0.291 10 V C 0.984 177.054 176.094 -0.040 0.000 1.039 10 V CA -0.013 62.252 62.300 -0.058 0.000 1.055 10 V CB -0.062 31.701 31.823 -0.100 0.000 0.969 10 V HN 0.440 nan 8.190 nan 0.000 0.482 11 R N 5.806 126.284 120.500 -0.037 0.000 2.205 11 R HA 0.520 4.868 4.340 0.014 0.000 0.342 11 R C -0.867 175.426 176.300 -0.011 0.000 1.058 11 R CA -0.268 55.821 56.100 -0.018 0.000 0.904 11 R CB 0.443 30.733 30.300 -0.016 0.000 1.089 11 R HN 0.580 nan 8.270 nan 0.000 0.471 12 L N 1.924 123.150 121.223 0.005 0.000 2.331 12 L HA 0.738 5.086 4.340 0.014 0.000 0.275 12 L C 0.107 176.989 176.870 0.019 0.000 1.022 12 L CA -0.912 53.943 54.840 0.025 0.000 0.812 12 L CB 1.820 43.908 42.059 0.048 0.000 1.257 12 L HN 0.597 nan 8.230 nan 0.000 0.435 13 A N 2.419 125.249 122.820 0.017 0.000 2.413 13 A HA 0.814 5.142 4.320 0.014 0.000 0.307 13 A C -1.515 176.057 177.584 -0.020 0.000 1.087 13 A CA -0.484 51.558 52.037 0.008 0.000 0.750 13 A CB 1.897 20.908 19.000 0.018 0.000 1.296 13 A HN 0.514 nan 8.150 nan 0.000 0.423 14 L N 1.883 123.092 121.223 -0.023 0.000 2.356 14 L HA 0.717 5.065 4.340 0.014 0.000 0.277 14 L C -1.278 175.573 176.870 -0.031 0.000 0.996 14 L CA -0.273 54.528 54.840 -0.065 0.000 0.822 14 L CB 1.134 43.160 42.059 -0.054 0.000 1.256 14 L HN 0.562 nan 8.230 nan 0.000 0.413 15 I N 5.149 125.683 120.570 -0.060 0.000 2.354 15 I HA 0.618 4.796 4.170 0.014 0.000 0.286 15 I C 0.405 176.500 176.117 -0.036 0.000 1.007 15 I CA -0.288 61.002 61.300 -0.017 0.000 1.167 15 I CB 1.471 39.461 38.000 -0.017 0.000 1.320 15 I HN 0.775 nan 8.210 nan 0.000 0.458 16 G N 4.555 113.366 108.800 0.019 0.000 2.542 16 G HA2 0.850 4.818 3.960 0.014 0.000 0.311 16 G HA3 0.850 4.818 3.960 0.014 0.000 0.311 16 G C -1.500 173.453 174.900 0.088 0.000 1.298 16 G CA -0.603 44.532 45.100 0.058 0.000 0.973 16 G HN 0.727 nan 8.290 nan 0.000 0.487 17 A N 0.541 123.443 122.820 0.137 0.000 2.520 17 A HA 0.995 5.323 4.320 0.014 0.000 0.298 17 A C 0.562 178.310 177.584 0.273 0.000 1.051 17 A CA 0.517 52.646 52.037 0.153 0.000 0.690 17 A CB 1.209 20.270 19.000 0.101 0.000 1.281 17 A HN 2.677 nan 8.150 nan 0.000 0.402 18 G N 1.957 110.883 108.800 0.210 0.000 2.509 18 G HA2 -0.244 3.724 3.960 0.014 0.000 0.259 18 G HA3 -0.244 3.724 3.960 0.014 0.000 0.259 18 G C 0.817 175.776 174.900 0.098 0.000 1.169 18 G CA 0.943 46.166 45.100 0.206 0.000 0.953 18 G HN 1.962 nan 8.290 nan 0.000 0.563 19 R N -0.034 120.419 120.500 -0.079 0.000 2.310 19 R HA 0.208 4.556 4.340 0.014 0.000 0.202 19 R C 1.896 178.058 176.300 -0.230 0.000 0.933 19 R CA 1.053 57.013 56.100 -0.234 0.000 1.054 19 R CB -0.155 29.898 30.300 -0.410 0.000 0.985 19 R HN 0.538 nan 8.270 nan 0.000 0.489 20 W N 1.104 122.443 121.300 0.065 0.000 2.678 20 W HA 0.234 4.900 4.660 0.011 0.000 0.256 20 W C 1.939 178.547 176.519 0.148 0.000 1.280 20 W CA 0.563 57.966 57.345 0.097 0.000 1.345 20 W CB -0.121 29.399 29.460 0.099 0.000 1.118 20 W HN 0.212 nan 8.180 nan 0.000 0.629 21 G N 1.089 110.063 108.800 0.290 0.000 2.843 21 G HA2 -0.138 3.830 3.960 0.014 0.000 0.205 21 G HA3 -0.138 3.830 3.960 0.014 0.000 0.205 21 G C 0.996 176.079 174.900 0.305 0.000 1.160 21 G CA 0.040 45.328 45.100 0.313 0.000 0.819 21 G HN -0.020 nan 8.290 nan 0.000 0.516 22 K N -0.562 119.926 120.400 0.147 0.000 2.632 22 K HA -0.279 4.049 4.320 0.014 0.000 0.133 22 K C 0.365 176.906 176.600 -0.099 0.000 1.346 22 K CA 1.654 57.894 56.287 -0.078 0.000 0.827 22 K CB -0.545 31.759 32.500 -0.327 0.000 0.517 22 K HN 0.356 nan 8.250 nan 0.000 1.037 23 N N 0.460 119.030 118.700 -0.217 0.000 2.509 23 N HA 0.058 4.806 4.740 0.014 0.000 0.239 23 N C 0.641 176.071 175.510 -0.133 0.000 1.215 23 N CA 0.001 52.966 53.050 -0.142 0.000 0.882 23 N CB -0.134 38.270 38.487 -0.138 0.000 1.189 23 N HN 0.302 nan 8.380 nan 0.000 0.490 24 Y N 0.501 120.795 120.300 -0.011 0.000 2.145 24 Y HA -0.091 4.471 4.550 0.020 0.000 0.286 24 Y C 1.884 177.780 175.900 -0.007 0.000 1.145 24 Y CA 0.930 59.021 58.100 -0.014 0.000 1.148 24 Y CB -0.116 38.334 38.460 -0.016 0.000 0.981 24 Y HN 0.240 nan 8.280 nan 0.000 0.507 25 I N 0.336 120.997 120.570 0.151 0.000 2.226 25 I HA -0.321 3.857 4.170 0.014 0.000 0.245 25 I C 2.491 178.641 176.117 0.056 0.000 1.100 25 I CA 1.721 63.076 61.300 0.091 0.000 1.374 25 I CB -0.377 37.663 38.000 0.067 0.000 1.057 25 I HN 0.253 nan 8.210 nan 0.000 0.413 26 R N 0.291 120.812 120.500 0.034 0.000 2.115 26 R HA -0.058 4.290 4.340 0.014 0.000 0.226 26 R C 1.982 178.289 176.300 0.012 0.000 1.100 26 R CA 1.582 57.691 56.100 0.014 0.000 0.980 26 R CB -1.152 29.147 30.300 -0.002 0.000 0.875 26 R HN 0.137 nan 8.270 nan 0.000 0.445 27 T N 2.012 116.571 114.554 0.008 0.000 2.708 27 T HA -0.018 4.340 4.350 0.014 0.000 0.266 27 T C 1.965 176.687 174.700 0.036 0.000 1.037 27 T CA 1.563 63.667 62.100 0.007 0.000 1.146 27 T CB -0.176 68.681 68.868 -0.019 0.000 0.865 27 T HN 0.159 nan 8.240 nan 0.000 0.435 28 I N 1.477 122.085 120.570 0.063 0.000 2.286 28 I HA -0.162 4.016 4.170 0.014 0.000 0.248 28 I C 2.915 179.056 176.117 0.039 0.000 1.115 28 I CA 1.025 62.361 61.300 0.061 0.000 1.392 28 I CB -0.499 37.543 38.000 0.071 0.000 1.065 28 I HN 0.183 nan 8.210 nan 0.000 0.418 29 A N 0.836 123.676 122.820 0.033 0.000 1.978 29 A HA -0.131 4.197 4.320 0.014 0.000 0.220 29 A C 2.333 179.928 177.584 0.018 0.000 1.170 29 A CA 1.901 53.952 52.037 0.023 0.000 0.636 29 A CB -1.221 17.791 19.000 0.020 0.000 0.810 29 A HN 0.487 nan 8.150 nan 0.000 0.448 30 G N -1.169 107.642 108.800 0.017 0.000 2.813 30 G HA2 0.318 4.286 3.960 0.014 0.000 0.209 30 G HA3 0.318 4.286 3.960 0.014 0.000 0.209 30 G C 0.473 175.383 174.900 0.016 0.000 1.150 30 G CA -0.240 44.868 45.100 0.014 0.000 0.785 30 G HN 0.389 nan 8.290 nan 0.000 0.535 31 L N 1.789 123.025 121.223 0.021 0.000 2.281 31 L HA 0.230 4.579 4.340 0.014 0.000 0.285 31 L C -0.895 175.985 176.870 0.016 0.000 1.074 31 L CA -1.637 53.216 54.840 0.022 0.000 0.817 31 L CB 1.797 43.874 42.059 0.029 0.000 1.168 31 L HN -0.016 nan 8.230 nan 0.000 0.434 32 P HA -0.072 nan 4.420 nan 0.000 0.223 32 P C 1.085 178.388 177.300 0.006 0.000 1.151 32 P CA 0.739 63.845 63.100 0.009 0.000 0.787 32 P CB 0.356 32.062 31.700 0.009 0.000 0.788 33 G N -1.127 107.676 108.800 0.005 0.000 3.189 33 G HA2 0.451 4.419 3.960 0.014 0.000 0.225 33 G HA3 0.451 4.419 3.960 0.014 0.000 0.225 33 G C 0.364 175.258 174.900 -0.010 0.000 1.159 33 G CA 0.389 45.487 45.100 -0.004 0.000 0.763 33 G HN 0.537 nan 8.290 nan 0.000 0.549 34 A N -0.697 122.122 122.820 -0.001 0.000 2.515 34 A HA 0.932 5.261 4.320 0.014 0.000 0.296 34 A C -0.852 176.736 177.584 0.007 0.000 1.094 34 A CA -0.179 51.858 52.037 -0.001 0.000 0.718 34 A CB 1.749 20.756 19.000 0.011 0.000 1.307 34 A HN 1.107 nan 8.150 nan 0.000 0.408 35 A N 0.315 123.139 122.820 0.006 0.000 2.422 35 A HA 0.641 4.969 4.320 0.014 0.000 0.302 35 A C -1.351 176.241 177.584 0.014 0.000 1.041 35 A CA -0.462 51.581 52.037 0.010 0.000 0.708 35 A CB 1.187 20.189 19.000 0.003 0.000 1.257 35 A HN 1.636 nan 8.150 nan 0.000 0.414 36 L N 4.083 125.317 121.223 0.019 0.000 2.295 36 L HA 0.415 4.763 4.340 0.014 0.000 0.288 36 L C 1.021 177.900 176.870 0.015 0.000 1.079 36 L CA 0.297 55.150 54.840 0.020 0.000 0.830 36 L CB 0.986 43.061 42.059 0.027 0.000 1.200 36 L HN 0.853 nan 8.230 nan 0.000 0.438 37 V N 2.371 122.293 119.914 0.012 0.000 3.125 37 V HA 0.405 4.533 4.120 0.014 0.000 0.249 37 V C 0.897 176.998 176.094 0.011 0.000 1.113 37 V CA 0.181 62.486 62.300 0.009 0.000 1.106 37 V CB -0.381 31.445 31.823 0.005 0.000 0.768 37 V HN 0.712 nan 8.190 nan 0.000 0.468 38 R N 0.039 120.548 120.500 0.015 0.000 2.771 38 R HA 0.753 5.101 4.340 0.014 0.000 0.274 38 R C -2.039 174.274 176.300 0.022 0.000 0.987 38 R CA -0.773 55.338 56.100 0.018 0.000 0.908 38 R CB 2.556 32.868 30.300 0.020 0.000 1.213 38 R HN 0.251 nan 8.270 nan 0.000 0.468 39 L N 0.896 122.135 121.223 0.026 0.000 2.476 39 L HA 0.600 4.948 4.340 0.014 0.000 0.269 39 L C -1.418 175.476 176.870 0.041 0.000 0.965 39 L CA -0.207 54.652 54.840 0.031 0.000 0.845 39 L CB 1.992 44.069 42.059 0.030 0.000 1.259 39 L HN 0.832 nan 8.230 nan 0.000 0.403 40 A N 3.506 126.358 122.820 0.054 0.000 2.322 40 A HA 0.780 5.108 4.320 0.014 0.000 0.327 40 A C -0.493 177.134 177.584 0.073 0.000 1.394 40 A CA -0.225 51.856 52.037 0.074 0.000 0.921 40 A CB 0.620 19.691 19.000 0.118 0.000 1.153 40 A HN 0.692 nan 8.150 nan 0.000 0.523 41 S N 1.204 116.943 115.700 0.066 0.000 2.575 41 S HA 0.443 4.921 4.470 0.014 0.000 0.278 41 S C 1.077 175.717 174.600 0.065 0.000 1.139 41 S CA 0.143 58.383 58.200 0.067 0.000 0.954 41 S CB 1.410 64.645 63.200 0.060 0.000 1.054 41 S HN 1.296 nan 8.310 nan 0.000 0.483 42 S N 3.309 119.052 115.700 0.072 0.000 2.489 42 S HA 0.030 4.509 4.470 0.014 0.000 0.228 42 S C 0.633 175.267 174.600 0.057 0.000 0.995 42 S CA 0.259 58.498 58.200 0.066 0.000 0.934 42 S CB -0.391 62.853 63.200 0.074 0.000 0.771 42 S HN 0.650 nan 8.310 nan 0.000 0.522 43 N N 3.185 121.921 118.700 0.059 0.000 2.406 43 N HA 0.265 5.013 4.740 0.014 0.000 0.251 43 N C -1.853 173.681 175.510 0.040 0.000 1.069 43 N CA -2.146 50.934 53.050 0.050 0.000 0.947 43 N CB 1.643 40.163 38.487 0.056 0.000 1.111 43 N HN 0.092 nan 8.380 nan 0.000 0.497 44 P HA -0.012 nan 4.420 nan 0.000 0.229 44 P C 0.172 177.485 177.300 0.023 0.000 1.160 44 P CA 0.700 63.816 63.100 0.027 0.000 0.777 44 P CB 0.641 32.355 31.700 0.023 0.000 0.814 45 D N 0.143 120.557 120.400 0.022 0.000 2.117 45 D HA -0.119 4.529 4.640 0.014 0.000 0.198 45 D C 1.690 178.004 176.300 0.023 0.000 0.982 45 D CA 0.959 54.970 54.000 0.018 0.000 0.828 45 D CB -0.750 40.058 40.800 0.014 0.000 0.967 45 D HN 0.093 nan 8.370 nan 0.000 0.464 46 N N 0.728 119.447 118.700 0.031 0.000 2.058 46 N HA -0.073 4.675 4.740 0.014 0.000 0.191 46 N C 2.033 177.564 175.510 0.034 0.000 1.037 46 N CA 0.486 53.559 53.050 0.038 0.000 0.848 46 N CB -0.548 37.970 38.487 0.051 0.000 1.021 46 N HN 0.195 nan 8.380 nan 0.000 0.422 47 L N 0.274 121.516 121.223 0.032 0.000 2.187 47 L HA -0.101 4.247 4.340 0.014 0.000 0.213 47 L C 2.073 178.957 176.870 0.023 0.000 1.100 47 L CA 0.924 55.781 54.840 0.028 0.000 0.765 47 L CB -0.528 41.548 42.059 0.028 0.000 0.904 47 L HN 0.155 nan 8.230 nan 0.000 0.437 48 A N -0.183 122.649 122.820 0.021 0.000 2.121 48 A HA -0.050 4.278 4.320 0.014 0.000 0.218 48 A C 2.086 179.680 177.584 0.016 0.000 1.154 48 A CA 1.063 53.110 52.037 0.016 0.000 0.679 48 A CB -0.383 18.625 19.000 0.014 0.000 0.795 48 A HN 0.446 nan 8.150 nan 0.000 0.458 49 L N 0.156 121.391 121.223 0.020 0.000 2.585 49 L HA 0.099 4.447 4.340 0.014 0.000 0.226 49 L C 0.671 177.553 176.870 0.021 0.000 1.113 49 L CA -0.281 54.571 54.840 0.020 0.000 0.876 49 L CB -0.071 42.002 42.059 0.023 0.000 1.072 49 L HN 0.274 nan 8.230 nan 0.000 0.468 50 V N -0.969 118.958 119.914 0.021 0.000 2.788 50 V HA 0.147 4.275 4.120 0.014 0.000 0.307 50 V C -1.784 174.320 176.094 0.017 0.000 1.069 50 V CA -1.655 60.657 62.300 0.021 0.000 1.173 50 V CB -0.778 31.057 31.823 0.020 0.000 0.925 50 V HN 0.032 nan 8.190 nan 0.000 0.492 51 P HA 0.313 nan 4.420 nan 0.000 0.272 51 P C -2.696 174.611 177.300 0.011 0.000 1.230 51 P CA -1.561 61.547 63.100 0.013 0.000 0.788 51 P CB -0.267 31.441 31.700 0.013 0.000 0.949 52 P HA 0.141 nan 4.420 nan 0.000 0.276 52 P C 0.751 178.055 177.300 0.007 0.000 1.253 52 P CA 0.576 63.681 63.100 0.007 0.000 0.766 52 P CB 0.434 32.137 31.700 0.006 0.000 0.845 53 G N 2.301 111.105 108.800 0.007 0.000 2.307 53 G HA2 -0.226 3.743 3.960 0.014 0.000 0.210 53 G HA3 -0.226 3.743 3.960 0.014 0.000 0.210 53 G C 0.188 175.092 174.900 0.007 0.000 1.005 53 G CA -0.145 44.959 45.100 0.006 0.000 0.634 53 G HN 0.768 nan 8.290 nan 0.000 0.496 54 C N 3.057 122.363 119.300 0.009 0.000 2.648 54 C HA 0.554 5.022 4.460 0.014 0.000 0.415 54 C C 1.314 176.311 174.990 0.011 0.000 1.366 54 C CA -0.174 58.851 59.018 0.011 0.000 1.756 54 C CB -0.633 27.116 27.740 0.015 0.000 2.549 54 C HN 0.601 nan 8.230 nan 0.000 0.597 55 V N 8.895 128.815 119.914 0.011 0.000 2.488 55 V HA 0.235 4.363 4.120 0.014 0.000 0.277 55 V C 0.553 176.656 176.094 0.014 0.000 1.046 55 V CA -0.190 62.116 62.300 0.010 0.000 0.986 55 V CB 0.697 32.525 31.823 0.007 0.000 0.989 55 V HN 0.627 nan 8.190 nan 0.000 0.475 56 I N 5.094 125.672 120.570 0.014 0.000 2.352 56 I HA 0.379 4.557 4.170 0.014 0.000 0.290 56 I C 0.357 176.484 176.117 0.017 0.000 1.036 56 I CA -0.158 61.152 61.300 0.018 0.000 1.336 56 I CB 0.852 38.862 38.000 0.017 0.000 1.407 56 I HN 0.613 nan 8.210 nan 0.000 0.497 57 E N 4.053 124.267 120.200 0.023 0.000 2.199 57 E HA 0.260 4.619 4.350 0.014 0.000 0.269 57 E C 0.670 177.289 176.600 0.031 0.000 0.899 57 E CA -0.254 56.159 56.400 0.021 0.000 0.772 57 E CB 2.169 31.883 29.700 0.024 0.000 1.155 57 E HN 0.603 nan 8.360 nan 0.000 0.408 58 S N 1.054 116.765 115.700 0.019 0.000 2.439 58 S HA -0.032 4.446 4.470 0.014 0.000 0.224 58 S C 0.562 175.181 174.600 0.032 0.000 1.029 58 S CA 0.366 58.582 58.200 0.028 0.000 0.946 58 S CB 0.238 63.447 63.200 0.014 0.000 0.797 58 S HN 0.374 nan 8.310 nan 0.000 0.504 59 D N 1.490 121.885 120.400 -0.007 0.000 2.329 59 D HA 0.160 4.808 4.640 0.014 0.000 0.232 59 D C 1.138 177.404 176.300 -0.058 0.000 1.088 59 D CA -0.828 53.127 54.000 -0.074 0.000 0.835 59 D CB 0.761 41.471 40.800 -0.150 0.000 1.078 59 D HN 0.506 nan 8.370 nan 0.000 0.495 60 W N 4.836 126.133 121.300 -0.004 0.000 2.350 60 W HA -0.148 4.521 4.660 0.014 0.000 0.289 60 W C 1.050 177.564 176.519 -0.009 0.000 1.215 60 W CA 0.058 57.398 57.345 -0.008 0.000 1.236 60 W CB -0.632 28.822 29.460 -0.010 0.000 1.130 60 W HN 0.359 nan 8.180 nan 0.000 0.541 61 R N 1.016 121.127 120.500 -0.648 0.000 2.127 61 R HA -0.125 4.223 4.340 0.014 0.000 0.238 61 R C 2.468 178.652 176.300 -0.193 0.000 1.134 61 R CA 2.073 57.834 56.100 -0.565 0.000 0.975 61 R CB -0.526 29.341 30.300 -0.721 0.000 0.865 61 R HN 0.094 nan 8.270 nan 0.000 0.447 62 S N 0.147 115.766 115.700 -0.136 0.000 2.447 62 S HA -0.056 4.423 4.470 0.014 0.000 0.233 62 S C 1.993 176.587 174.600 -0.009 0.000 1.006 62 S CA 0.774 58.936 58.200 -0.062 0.000 0.957 62 S CB 0.055 63.224 63.200 -0.052 0.000 0.773 62 S HN 0.080 nan 8.310 nan 0.000 0.507 63 V N 1.812 121.746 119.914 0.033 0.000 2.379 63 V HA -0.109 4.019 4.120 0.014 0.000 0.245 63 V C 2.462 178.593 176.094 0.061 0.000 1.044 63 V CA 1.698 64.033 62.300 0.059 0.000 1.036 63 V CB -0.689 31.191 31.823 0.095 0.000 0.664 63 V HN 0.594 nan 8.190 nan 0.000 0.453 64 V N -2.575 117.394 119.914 0.092 0.000 3.041 64 V HA -0.007 4.122 4.120 0.014 0.000 0.260 64 V C 1.851 177.968 176.094 0.040 0.000 1.105 64 V CA 1.869 64.222 62.300 0.088 0.000 1.125 64 V CB -0.134 31.786 31.823 0.162 0.000 0.730 64 V HN 0.450 nan 8.190 nan 0.000 0.479 65 S N 1.027 116.733 115.700 0.010 0.000 2.593 65 S HA 0.544 5.022 4.470 0.014 0.000 0.217 65 S C 1.074 175.671 174.600 -0.004 0.000 0.966 65 S CA 0.393 58.589 58.200 -0.007 0.000 0.914 65 S CB -0.178 63.003 63.200 -0.032 0.000 0.776 65 S HN 0.893 nan 8.310 nan 0.000 0.523 66 A N 3.163 125.985 122.820 0.003 0.000 2.409 66 A HA 0.431 4.759 4.320 0.014 0.000 0.267 66 A C -1.057 176.528 177.584 0.001 0.000 1.127 66 A CA -1.359 50.679 52.037 0.001 0.000 0.795 66 A CB 0.350 19.354 19.000 0.007 0.000 1.061 66 A HN 0.130 nan 8.150 nan 0.000 0.502 67 P HA -0.134 nan 4.420 nan 0.000 0.220 67 P C 0.965 178.262 177.300 -0.005 0.000 1.152 67 P CA 1.174 64.272 63.100 -0.004 0.000 0.812 67 P CB 0.254 31.951 31.700 -0.005 0.000 0.792 68 E N 0.448 120.646 120.200 -0.004 0.000 2.435 68 E HA 0.010 4.369 4.350 0.014 0.000 0.195 68 E C 0.297 176.893 176.600 -0.007 0.000 1.029 68 E CA 0.202 56.598 56.400 -0.006 0.000 0.865 68 E CB -0.738 28.959 29.700 -0.005 0.000 0.833 68 E HN 0.016 nan 8.360 nan 0.000 0.510 69 V N 2.688 122.601 119.914 -0.002 0.000 2.508 69 V HA 0.014 4.142 4.120 0.014 0.000 0.281 69 V C 1.254 177.343 176.094 -0.007 0.000 1.041 69 V CA 0.181 62.481 62.300 -0.000 0.000 1.016 69 V CB 1.111 32.941 31.823 0.011 0.000 0.984 69 V HN 0.191 nan 8.190 nan 0.000 0.478 70 E N 3.280 123.469 120.200 -0.019 0.000 2.276 70 E HA 0.355 4.713 4.350 0.014 0.000 0.193 70 E C 0.493 177.069 176.600 -0.040 0.000 0.983 70 E CA 0.732 57.108 56.400 -0.040 0.000 0.861 70 E CB 0.648 30.308 29.700 -0.066 0.000 0.817 70 E HN 0.792 nan 8.360 nan 0.000 0.485 71 A N 0.620 123.434 122.820 -0.010 0.000 2.589 71 A HA 0.511 4.839 4.320 0.014 0.000 0.296 71 A C -1.139 176.497 177.584 0.087 0.000 1.062 71 A CA -0.797 51.268 52.037 0.047 0.000 0.686 71 A CB 1.523 20.524 19.000 0.002 0.000 1.282 71 A HN 0.031 nan 8.150 nan 0.000 0.404 72 V N -0.355 119.616 119.914 0.095 0.000 2.604 72 V HA 0.776 4.904 4.120 0.014 0.000 0.305 72 V C -0.510 175.530 176.094 -0.090 0.000 1.043 72 V CA -0.677 61.629 62.300 0.010 0.000 0.888 72 V CB 1.356 33.177 31.823 -0.003 0.000 0.995 72 V HN 0.706 nan 8.190 nan 0.000 0.429 73 I N 5.170 125.632 120.570 -0.178 0.000 2.315 73 I HA 0.438 4.616 4.170 0.014 0.000 0.291 73 I C -0.426 175.481 176.117 -0.351 0.000 1.006 73 I CA -0.278 60.797 61.300 -0.374 0.000 1.265 73 I CB 1.439 39.142 38.000 -0.496 0.000 1.387 73 I HN 0.546 nan 8.210 nan 0.000 0.475 74 I N 6.519 126.865 120.570 -0.373 0.000 2.307 74 I HA 0.312 4.490 4.170 0.014 0.000 0.287 74 I C 0.511 176.424 176.117 -0.340 0.000 1.054 74 I CA 0.000 61.104 61.300 -0.327 0.000 1.218 74 I CB 1.169 38.966 38.000 -0.338 0.000 1.398 74 I HN 0.653 nan 8.210 nan 0.000 0.475 75 A N 4.940 127.630 122.820 -0.218 0.000 3.219 75 A HA 0.491 4.819 4.320 0.014 0.000 0.314 75 A C 0.364 178.013 177.584 0.108 0.000 1.081 75 A CA -0.421 51.601 52.037 -0.025 0.000 0.995 75 A CB -0.225 18.763 19.000 -0.019 0.000 1.067 75 A HN 0.628 nan 8.150 nan 0.000 0.533 76 T N -2.564 112.006 114.554 0.028 0.000 2.938 76 T HA 0.729 5.087 4.350 0.014 0.000 0.285 76 T C -3.147 171.285 174.700 -0.447 0.000 1.028 76 T CA -2.498 59.563 62.100 -0.065 0.000 1.005 76 T CB 1.184 69.990 68.868 -0.103 0.000 1.157 76 T HN 0.046 nan 8.240 nan 0.000 0.550 77 P HA 0.174 nan 4.420 nan 0.000 0.267 77 P C -1.866 174.834 177.300 -1.001 0.000 1.200 77 P CA -1.211 61.241 63.100 -1.081 0.000 0.772 77 P CB 0.011 31.446 31.700 -0.443 0.000 0.855 78 P HA -0.153 nan 4.420 nan 0.000 0.218 78 P C 1.087 177.888 177.300 -0.832 0.000 1.149 78 P CA 1.433 63.692 63.100 -1.402 0.000 0.817 78 P CB -0.436 30.768 31.700 -0.827 0.000 0.785 79 A N 0.002 122.502 122.820 -0.534 0.000 2.076 79 A HA -0.153 4.175 4.320 0.014 0.000 0.220 79 A C 2.041 179.456 177.584 -0.282 0.000 1.160 79 A CA 2.255 54.086 52.037 -0.343 0.000 0.653 79 A CB -1.741 17.105 19.000 -0.257 0.000 0.801 79 A HN 0.390 nan 8.150 nan 0.000 0.455 80 T N -4.713 109.647 114.554 -0.324 0.000 3.086 80 T HA 0.130 4.488 4.350 0.014 0.000 0.250 80 T C 1.304 175.893 174.700 -0.184 0.000 1.074 80 T CA 0.636 62.592 62.100 -0.239 0.000 0.988 80 T CB -0.662 68.063 68.868 -0.239 0.000 0.988 80 T HN 0.681 nan 8.240 nan 0.000 0.530 81 H N 1.208 120.124 119.070 -0.256 0.000 2.321 81 H HA 0.083 4.648 4.556 0.014 0.000 0.300 81 H C 2.738 177.950 175.328 -0.193 0.000 1.087 81 H CA 0.965 56.875 56.048 -0.230 0.000 1.319 81 H CB -0.048 29.602 29.762 -0.186 0.000 1.379 81 H HN 0.537 nan 8.280 nan 0.000 0.501 82 A N 1.011 123.819 122.820 -0.020 0.000 1.902 82 A HA -0.221 4.107 4.320 0.014 0.000 0.217 82 A C 2.203 179.746 177.584 -0.070 0.000 1.181 82 A CA 1.748 53.764 52.037 -0.034 0.000 0.623 82 A CB -0.436 18.547 19.000 -0.029 0.000 0.818 82 A HN 0.524 nan 8.150 nan 0.000 0.443 83 E N -0.181 119.953 120.200 -0.110 0.000 2.077 83 E HA -0.165 4.194 4.350 0.014 0.000 0.193 83 E C 1.891 178.357 176.600 -0.223 0.000 0.989 83 E CA 1.377 57.710 56.400 -0.112 0.000 0.800 83 E CB -0.196 29.435 29.700 -0.114 0.000 0.746 83 E HN 0.685 nan 8.360 nan 0.000 0.452 84 I N 0.496 120.803 120.570 -0.437 0.000 2.286 84 I HA -0.189 3.989 4.170 0.014 0.000 0.245 84 I C 2.405 178.380 176.117 -0.237 0.000 1.104 84 I CA 1.097 62.021 61.300 -0.625 0.000 1.397 84 I CB -0.401 37.151 38.000 -0.748 0.000 1.072 84 I HN 0.122 nan 8.210 nan 0.000 0.417 85 T N 1.740 116.195 114.554 -0.165 0.000 2.708 85 T HA -0.129 4.230 4.350 0.014 0.000 0.266 85 T C 2.009 176.696 174.700 -0.022 0.000 1.037 85 T CA 1.300 63.351 62.100 -0.082 0.000 1.146 85 T CB -0.414 68.412 68.868 -0.071 0.000 0.865 85 T HN 0.221 nan 8.240 nan 0.000 0.435 86 L N 0.764 121.980 121.223 -0.011 0.000 2.079 86 L HA -0.158 4.191 4.340 0.014 0.000 0.210 86 L C 3.001 179.906 176.870 0.058 0.000 1.081 86 L CA 1.306 56.161 54.840 0.025 0.000 0.752 86 L CB -0.652 41.423 42.059 0.028 0.000 0.896 86 L HN 0.264 nan 8.230 nan 0.000 0.433 87 A N -0.218 122.658 122.820 0.094 0.000 1.898 87 A HA -0.106 4.222 4.320 0.014 0.000 0.216 87 A C 2.541 180.208 177.584 0.137 0.000 1.181 87 A CA 1.538 53.682 52.037 0.179 0.000 0.620 87 A CB -0.673 18.581 19.000 0.423 0.000 0.819 87 A HN 0.385 nan 8.150 nan 0.000 0.442 88 A N 0.078 122.959 122.820 0.102 0.000 1.877 88 A HA -0.097 4.231 4.320 0.014 0.000 0.216 88 A C 2.124 179.740 177.584 0.053 0.000 1.186 88 A CA 1.559 53.639 52.037 0.073 0.000 0.620 88 A CB -0.644 18.377 19.000 0.036 0.000 0.822 88 A HN 0.489 nan 8.150 nan 0.000 0.443 89 I N -0.160 120.437 120.570 0.045 0.000 2.163 89 I HA -0.310 3.868 4.170 0.014 0.000 0.243 89 I C 2.985 179.127 176.117 0.042 0.000 1.085 89 I CA 1.151 62.476 61.300 0.042 0.000 1.347 89 I CB -0.395 37.629 38.000 0.040 0.000 1.044 89 I HN 0.357 nan 8.210 nan 0.000 0.408 90 A N -0.306 122.542 122.820 0.047 0.000 1.986 90 A HA -0.219 4.109 4.320 0.014 0.000 0.220 90 A C 2.357 179.964 177.584 0.038 0.000 1.171 90 A CA 2.258 54.321 52.037 0.043 0.000 0.640 90 A CB -0.654 18.377 19.000 0.051 0.000 0.811 90 A HN 0.407 nan 8.150 nan 0.000 0.451 91 S N -1.849 113.877 115.700 0.044 0.000 2.603 91 S HA 0.338 4.817 4.470 0.014 0.000 0.220 91 S C 1.393 176.008 174.600 0.026 0.000 0.967 91 S CA 0.864 59.085 58.200 0.035 0.000 0.920 91 S CB -0.101 63.125 63.200 0.044 0.000 0.773 91 S HN 1.632 nan 8.310 nan 0.000 0.529 92 G N 1.649 110.464 108.800 0.026 0.000 2.143 92 G HA2 -0.264 3.704 3.960 0.014 0.000 0.248 92 G HA3 -0.264 3.704 3.960 0.014 0.000 0.248 92 G C -0.172 174.736 174.900 0.014 0.000 0.991 92 G CA 0.038 45.149 45.100 0.018 0.000 0.689 92 G HN 0.467 nan 8.290 nan 0.000 0.522 93 K N 0.620 121.033 120.400 0.022 0.000 2.213 93 K HA 0.696 5.024 4.320 0.014 0.000 0.270 93 K C 0.786 177.404 176.600 0.031 0.000 1.002 93 K CA 0.001 56.300 56.287 0.019 0.000 0.868 93 K CB 1.639 34.156 32.500 0.028 0.000 1.093 93 K HN 0.531 nan 8.250 nan 0.000 0.454 94 A N 2.373 125.203 122.820 0.017 0.000 2.520 94 A HA 0.206 4.534 4.320 0.014 0.000 0.235 94 A C -0.199 177.491 177.584 0.177 0.000 1.065 94 A CA -0.131 51.939 52.037 0.055 0.000 0.764 94 A CB 0.262 19.214 19.000 -0.079 0.000 1.002 94 A HN 0.452 nan 8.150 nan 0.000 0.502 95 V N 3.023 123.051 119.914 0.190 0.000 2.588 95 V HA 0.424 4.552 4.120 0.014 0.000 0.304 95 V C -0.716 175.305 176.094 -0.122 0.000 1.042 95 V CA -0.478 61.851 62.300 0.048 0.000 0.877 95 V CB 1.502 33.317 31.823 -0.012 0.000 0.996 95 V HN 0.803 nan 8.190 nan 0.000 0.425 96 L N 6.320 127.208 121.223 -0.558 0.000 2.295 96 L HA 0.713 5.061 4.340 0.014 0.000 0.281 96 L C -0.593 176.004 176.870 -0.455 0.000 1.018 96 L CA -0.044 54.353 54.840 -0.738 0.000 0.841 96 L CB 1.493 42.669 42.059 -1.472 0.000 1.218 96 L HN 0.516 nan 8.230 nan 0.000 0.424 97 V N 5.205 124.935 119.914 -0.306 0.000 2.483 97 V HA 0.468 4.596 4.120 0.014 0.000 0.295 97 V C 0.165 176.072 176.094 -0.312 0.000 1.035 97 V CA -0.521 61.552 62.300 -0.379 0.000 0.896 97 V CB 1.789 33.366 31.823 -0.411 0.000 0.986 97 V HN 0.887 nan 8.190 nan 0.000 0.447 98 E N 4.334 124.337 120.200 -0.328 0.000 2.390 98 E HA 0.219 4.577 4.350 0.014 0.000 0.261 98 E C -0.196 176.414 176.600 0.017 0.000 1.076 98 E CA -0.467 55.909 56.400 -0.040 0.000 0.905 98 E CB 0.730 30.525 29.700 0.159 0.000 0.984 98 E HN 0.773 nan 8.360 nan 0.000 0.427 99 K N 3.112 123.569 120.400 0.095 0.000 2.202 99 K HA 0.335 4.664 4.320 0.014 0.000 0.264 99 K C -2.328 174.455 176.600 0.305 0.000 1.010 99 K CA -1.492 54.890 56.287 0.159 0.000 0.940 99 K CB 0.298 32.906 32.500 0.179 0.000 0.983 99 K HN 0.182 nan 8.250 nan 0.000 0.475 100 P HA -0.058 nan 4.420 nan 0.000 0.275 100 P C 0.667 178.140 177.300 0.289 0.000 1.228 100 P CA -0.565 62.727 63.100 0.319 0.000 0.786 100 P CB 0.693 32.648 31.700 0.425 0.000 0.927 101 L N 2.348 123.721 121.223 0.250 0.000 2.010 101 L HA -0.143 4.205 4.340 0.014 0.000 0.219 101 L C 1.004 178.031 176.870 0.262 0.000 1.077 101 L CA 2.962 57.927 54.840 0.208 0.000 0.773 101 L CB -1.258 40.900 42.059 0.166 0.000 0.892 101 L HN 0.763 nan 8.230 nan 0.000 0.436 102 T N -5.242 109.420 114.554 0.181 0.000 2.681 102 T HA 0.434 4.792 4.350 0.014 0.000 0.296 102 T C 0.080 174.769 174.700 -0.018 0.000 1.157 102 T CA -0.425 61.695 62.100 0.034 0.000 1.025 102 T CB 0.524 69.403 68.868 0.019 0.000 1.441 102 T HN 0.047 nan 8.240 nan 0.000 0.504 103 L N 0.120 121.179 121.223 -0.273 0.000 2.965 103 L HA 0.530 4.878 4.340 0.014 0.000 0.254 103 L C -0.254 176.274 176.870 -0.569 0.000 1.220 103 L CA -0.135 54.248 54.840 -0.761 0.000 1.023 103 L CB -0.050 41.511 42.059 -0.830 0.000 1.355 103 L HN 0.736 nan 8.230 nan 0.000 0.545 104 D N -0.793 119.513 120.400 -0.157 0.000 2.966 104 D HA 0.192 4.841 4.640 0.014 0.000 0.222 104 D C 0.307 176.645 176.300 0.062 0.000 1.292 104 D CA -0.542 53.431 54.000 -0.045 0.000 0.907 104 D CB 1.818 42.568 40.800 -0.082 0.000 1.621 104 D HN -0.162 nan 8.370 nan 0.000 0.557 105 L N 4.382 125.669 121.223 0.107 0.000 2.017 105 L HA 0.107 4.455 4.340 0.014 0.000 0.208 105 L C 2.118 179.027 176.870 0.065 0.000 1.073 105 L CA 2.585 57.488 54.840 0.105 0.000 0.745 105 L CB -0.778 41.342 42.059 0.102 0.000 0.894 105 L HN 0.654 nan 8.230 nan 0.000 0.432 106 A N -1.043 121.804 122.820 0.045 0.000 1.940 106 A HA -0.266 4.062 4.320 0.014 0.000 0.219 106 A C 2.206 179.805 177.584 0.026 0.000 1.176 106 A CA 2.016 54.072 52.037 0.031 0.000 0.631 106 A CB -0.647 18.365 19.000 0.020 0.000 0.814 106 A HN 0.628 nan 8.150 nan 0.000 0.446 107 E N -0.536 119.675 120.200 0.019 0.000 2.072 107 E HA -0.052 4.306 4.350 0.014 0.000 0.191 107 E C 2.379 178.997 176.600 0.030 0.000 0.985 107 E CA 0.796 57.203 56.400 0.012 0.000 0.801 107 E CB -0.268 29.425 29.700 -0.011 0.000 0.750 107 E HN 0.625 nan 8.360 nan 0.000 0.452 108 A N 1.511 124.360 122.820 0.049 0.000 1.883 108 A HA -0.275 4.053 4.320 0.014 0.000 0.217 108 A C 1.918 179.537 177.584 0.058 0.000 1.186 108 A CA 1.749 53.827 52.037 0.068 0.000 0.624 108 A CB -0.530 18.527 19.000 0.095 0.000 0.822 108 A HN 0.184 nan 8.150 nan 0.000 0.444 109 E N -0.412 119.819 120.200 0.052 0.000 2.153 109 E HA -0.068 4.290 4.350 0.014 0.000 0.194 109 E C 2.240 178.863 176.600 0.038 0.000 0.988 109 E CA 0.814 57.241 56.400 0.045 0.000 0.811 109 E CB -0.262 29.462 29.700 0.040 0.000 0.746 109 E HN 0.641 nan 8.360 nan 0.000 0.466 110 A N 0.846 123.686 122.820 0.033 0.000 1.898 110 A HA -0.120 4.208 4.320 0.014 0.000 0.216 110 A C 2.480 180.082 177.584 0.031 0.000 1.181 110 A CA 0.972 53.026 52.037 0.028 0.000 0.620 110 A CB -0.564 18.449 19.000 0.022 0.000 0.819 110 A HN 0.100 nan 8.150 nan 0.000 0.442 111 V N 0.129 120.062 119.914 0.033 0.000 2.233 111 V HA -0.292 3.836 4.120 0.014 0.000 0.247 111 V C 3.083 179.204 176.094 0.045 0.000 1.050 111 V CA 2.056 64.378 62.300 0.036 0.000 1.010 111 V CB -1.514 30.330 31.823 0.036 0.000 0.637 111 V HN 0.622 nan 8.190 nan 0.000 0.444 112 A N 0.224 123.075 122.820 0.051 0.000 1.915 112 A HA -0.318 4.010 4.320 0.014 0.000 0.220 112 A C 2.422 180.034 177.584 0.047 0.000 1.198 112 A CA 3.057 55.126 52.037 0.054 0.000 0.647 112 A CB -1.082 17.950 19.000 0.053 0.000 0.825 112 A HN 0.684 nan 8.150 nan 0.000 0.456 113 A N -0.716 122.128 122.820 0.041 0.000 1.902 113 A HA 0.181 4.509 4.320 0.014 0.000 0.217 113 A C 2.521 180.127 177.584 0.036 0.000 1.181 113 A CA 2.232 54.290 52.037 0.036 0.000 0.623 113 A CB -0.999 18.020 19.000 0.031 0.000 0.818 113 A HN 1.192 nan 8.150 nan 0.000 0.443 114 A N -0.186 122.656 122.820 0.037 0.000 1.898 114 A HA 0.222 4.550 4.320 0.014 0.000 0.216 114 A C 2.508 180.116 177.584 0.041 0.000 1.181 114 A CA 1.906 53.965 52.037 0.036 0.000 0.620 114 A CB -1.022 17.999 19.000 0.035 0.000 0.819 114 A HN 1.028 nan 8.150 nan 0.000 0.442 115 A N 0.037 122.886 122.820 0.048 0.000 1.883 115 A HA -0.223 4.105 4.320 0.014 0.000 0.217 115 A C 2.149 179.766 177.584 0.054 0.000 1.186 115 A CA 2.168 54.239 52.037 0.058 0.000 0.624 115 A CB -0.530 18.513 19.000 0.072 0.000 0.822 115 A HN 0.565 nan 8.150 nan 0.000 0.444 116 K N -0.446 119.983 120.400 0.049 0.000 2.009 116 K HA -0.116 4.212 4.320 0.014 0.000 0.210 116 K C 2.153 178.776 176.600 0.037 0.000 1.049 116 K CA 1.398 57.712 56.287 0.044 0.000 0.929 116 K CB -0.367 32.157 32.500 0.039 0.000 0.714 116 K HN 0.360 nan 8.250 nan 0.000 0.440 117 A N 0.324 123.164 122.820 0.034 0.000 1.969 117 A HA -0.123 4.205 4.320 0.014 0.000 0.218 117 A C 2.026 179.627 177.584 0.029 0.000 1.169 117 A CA 2.150 54.205 52.037 0.029 0.000 0.635 117 A CB -0.678 18.338 19.000 0.027 0.000 0.810 117 A HN 0.651 nan 8.150 nan 0.000 0.445 118 T N -5.339 109.234 114.554 0.032 0.000 3.022 118 T HA 0.404 4.762 4.350 0.014 0.000 0.250 118 T C 1.482 176.201 174.700 0.032 0.000 1.060 118 T CA 1.083 63.202 62.100 0.031 0.000 1.013 118 T CB 0.144 69.031 68.868 0.032 0.000 0.982 118 T HN 1.621 nan 8.240 nan 0.000 0.508 119 G N 1.272 110.095 108.800 0.038 0.000 2.175 119 G HA2 -0.266 3.702 3.960 0.014 0.000 0.265 119 G HA3 -0.266 3.702 3.960 0.014 0.000 0.265 119 G C 0.276 175.206 174.900 0.049 0.000 0.979 119 G CA 0.298 45.424 45.100 0.043 0.000 0.663 119 G HN 0.672 nan 8.290 nan 0.000 0.533 123 W N 3.325 124.694 121.300 0.116 0.000 2.570 123 W HA 0.818 5.480 4.660 0.003 0.000 0.337 123 W C -0.275 176.241 176.519 -0.006 0.000 1.067 123 W CA -1.206 56.208 57.345 0.115 0.000 1.229 123 W CB 1.803 31.393 29.460 0.216 0.000 1.355 123 W HN 0.346 nan 8.180 nan 0.000 0.555 124 V N 2.541 122.576 119.914 0.202 0.000 2.427 124 V HA 0.166 4.294 4.120 0.014 0.000 0.286 124 V C 0.355 176.448 176.094 -0.001 0.000 1.034 124 V CA -1.080 61.208 62.300 -0.020 0.000 0.893 124 V CB 1.619 33.342 31.823 -0.167 0.000 0.982 124 V HN 0.376 nan 8.190 nan 0.000 0.452 125 E N 3.646 123.819 120.200 -0.045 0.000 1.802 125 E HA 0.108 4.466 4.350 0.014 0.000 0.265 125 E C -0.691 175.972 176.600 0.104 0.000 1.168 125 E CA -0.156 56.305 56.400 0.102 0.000 1.033 125 E CB -0.284 29.468 29.700 0.087 0.000 1.095 125 E HN 0.709 nan 8.360 nan 0.000 0.436 126 H N 1.466 120.740 119.070 0.340 0.000 2.787 126 H HA 0.125 4.688 4.556 0.012 0.000 0.275 126 H C 1.179 176.684 175.328 0.296 0.000 1.183 126 H CA -0.304 55.884 56.048 0.234 0.000 1.290 126 H CB 1.098 30.907 29.762 0.079 0.000 1.438 126 H HN 0.209 nan 8.280 nan 0.000 0.487 127 T N 1.729 116.536 114.554 0.422 0.000 2.803 127 T HA -0.241 4.117 4.350 0.014 0.000 0.269 127 T C 2.032 176.919 174.700 0.312 0.000 1.052 127 T CA 1.261 63.588 62.100 0.379 0.000 1.136 127 T CB 0.048 69.063 68.868 0.244 0.000 0.864 127 T HN 0.473 nan 8.240 nan 0.000 0.467 128 Q N 0.769 120.658 119.800 0.148 0.000 2.170 128 Q HA 0.077 4.425 4.340 0.014 0.000 0.203 128 Q C 1.869 177.787 176.000 -0.136 0.000 0.976 128 Q CA 1.102 56.844 55.803 -0.101 0.000 0.858 128 Q CB -0.586 27.829 28.738 -0.537 0.000 0.907 128 Q HN 0.524 nan 8.270 nan 0.000 0.433 129 L N -0.770 120.362 121.223 -0.152 0.000 2.551 129 L HA 0.001 4.349 4.340 0.014 0.000 0.228 129 L C 0.485 177.171 176.870 -0.307 0.000 1.153 129 L CA 0.313 55.026 54.840 -0.213 0.000 0.851 129 L CB -0.114 41.743 42.059 -0.336 0.000 0.959 129 L HN 0.195 nan 8.230 nan 0.000 0.451 130 F N -1.433 118.585 119.950 0.114 0.000 2.654 130 F HA 0.208 4.745 4.527 0.016 0.000 0.303 130 F C 0.909 176.780 175.800 0.118 0.000 1.099 130 F CA -0.703 57.369 58.000 0.120 0.000 1.270 130 F CB -0.010 39.065 39.000 0.124 0.000 1.024 130 F HN -0.027 nan 8.300 nan 0.000 0.548 131 N N 1.907 120.758 118.700 0.252 0.000 2.422 131 N HA 0.175 4.923 4.740 0.014 0.000 0.264 131 N C -1.984 173.637 175.510 0.184 0.000 1.063 131 N CA -2.334 50.838 53.050 0.203 0.000 0.959 131 N CB 1.633 40.228 38.487 0.182 0.000 1.087 131 N HN -0.140 nan 8.380 nan 0.000 0.483 132 P HA -0.092 nan 4.420 nan 0.000 0.219 132 P C 0.631 177.979 177.300 0.080 0.000 1.146 132 P CA 1.155 64.312 63.100 0.095 0.000 0.808 132 P CB 0.229 31.971 31.700 0.071 0.000 0.779 133 A N -1.252 121.629 122.820 0.102 0.000 1.930 133 A HA -0.176 4.152 4.320 0.014 0.000 0.217 133 A C 2.175 179.836 177.584 0.128 0.000 1.175 133 A CA 1.020 53.113 52.037 0.093 0.000 0.627 133 A CB -1.816 17.243 19.000 0.099 0.000 0.815 133 A HN 0.318 nan 8.150 nan 0.000 0.443 134 W N 0.788 122.077 121.300 -0.018 0.000 2.409 134 W HA -0.108 4.556 4.660 0.007 0.000 0.299 134 W C 1.671 178.161 176.519 -0.048 0.000 1.203 134 W CA 1.520 58.841 57.345 -0.040 0.000 1.298 134 W CB -0.028 29.400 29.460 -0.052 0.000 1.127 134 W HN 0.358 nan 8.180 nan 0.000 0.528 135 E N 0.751 120.912 120.200 -0.066 0.000 2.085 135 E HA -0.194 4.165 4.350 0.014 0.000 0.194 135 E C 2.287 178.774 176.600 -0.188 0.000 0.994 135 E CA 1.600 57.897 56.400 -0.171 0.000 0.801 135 E CB -0.849 28.826 29.700 -0.043 0.000 0.743 135 E HN 0.329 nan 8.360 nan 0.000 0.453 136 A N 1.353 124.107 122.820 -0.110 0.000 1.933 136 A HA -0.128 4.200 4.320 0.014 0.000 0.218 136 A C 2.306 179.800 177.584 -0.151 0.000 1.175 136 A CA 1.180 53.158 52.037 -0.099 0.000 0.628 136 A CB -0.666 18.306 19.000 -0.047 0.000 0.814 136 A HN 0.280 nan 8.150 nan 0.000 0.444 137 L N -0.513 120.587 121.223 -0.205 0.000 2.017 137 L HA -0.186 4.163 4.340 0.014 0.000 0.208 137 L C 2.418 179.063 176.870 -0.375 0.000 1.073 137 L CA 1.965 56.650 54.840 -0.259 0.000 0.745 137 L CB -0.317 41.581 42.059 -0.268 0.000 0.894 137 L HN 0.312 nan 8.230 nan 0.000 0.432 138 K N -0.038 120.018 120.400 -0.574 0.000 2.097 138 K HA -0.152 4.177 4.320 0.014 0.000 0.206 138 K C 2.050 178.480 176.600 -0.285 0.000 1.049 138 K CA 1.287 57.274 56.287 -0.500 0.000 0.933 138 K CB -0.321 31.819 32.500 -0.599 0.000 0.717 138 K HN 0.491 nan 8.250 nan 0.000 0.442 139 A N 1.403 124.088 122.820 -0.226 0.000 2.019 139 A HA -0.165 4.163 4.320 0.014 0.000 0.219 139 A C 1.050 178.564 177.584 -0.116 0.000 1.164 139 A CA 1.683 53.634 52.037 -0.144 0.000 0.644 139 A CB -0.149 18.785 19.000 -0.109 0.000 0.805 139 A HN 0.185 nan 8.150 nan 0.000 0.449 140 D N -1.103 119.222 120.400 -0.125 0.000 2.388 140 D HA 0.269 4.917 4.640 0.014 0.000 0.221 140 D C 1.337 177.580 176.300 -0.093 0.000 1.133 140 D CA -0.096 53.850 54.000 -0.089 0.000 0.831 140 D CB 0.115 40.875 40.800 -0.067 0.000 0.962 140 D HN 0.344 nan 8.370 nan 0.000 0.502 141 L N -0.129 121.022 121.223 -0.121 0.000 2.141 141 L HA -0.126 4.222 4.340 0.014 0.000 0.209 141 L C 2.019 178.842 176.870 -0.078 0.000 1.094 141 L CA 1.032 55.804 54.840 -0.113 0.000 0.763 141 L CB -0.299 41.673 42.059 -0.145 0.000 0.908 141 L HN 0.104 nan 8.230 nan 0.000 0.437 142 T N -1.031 113.482 114.554 -0.069 0.000 2.803 142 T HA -0.182 4.177 4.350 0.014 0.000 0.269 142 T C 2.024 176.700 174.700 -0.040 0.000 1.052 142 T CA 1.557 63.626 62.100 -0.051 0.000 1.136 142 T CB -0.255 68.586 68.868 -0.046 0.000 0.864 142 T HN 0.543 nan 8.240 nan 0.000 0.467 143 S N 1.886 117.562 115.700 -0.040 0.000 2.474 143 S HA -0.044 4.434 4.470 0.014 0.000 0.235 143 S C 1.926 176.513 174.600 -0.022 0.000 0.997 143 S CA 0.829 59.011 58.200 -0.029 0.000 0.949 143 S CB -0.853 62.331 63.200 -0.026 0.000 0.766 143 S HN 0.789 nan 8.310 nan 0.000 0.517 144 I N -2.316 118.239 120.570 -0.025 0.000 3.968 144 I HA 0.555 4.734 4.170 0.014 0.000 0.328 144 I C 1.083 177.194 176.117 -0.010 0.000 1.290 144 I CA -0.009 61.283 61.300 -0.012 0.000 1.163 144 I CB -0.419 37.572 38.000 -0.015 0.000 1.024 144 I HN 0.380 nan 8.210 nan 0.000 0.413 145 G N 1.894 110.682 108.800 -0.020 0.000 2.750 145 G HA2 -0.217 3.752 3.960 0.014 0.000 0.228 145 G HA3 -0.217 3.752 3.960 0.014 0.000 0.228 145 G C -2.613 172.276 174.900 -0.018 0.000 1.367 145 G CA -0.605 44.485 45.100 -0.017 0.000 0.871 145 G HN 0.305 nan 8.290 nan 0.000 0.560 146 P HA 0.241 nan 4.420 nan 0.000 0.262 146 P C 0.521 177.816 177.300 -0.008 0.000 1.182 146 P CA 0.125 63.215 63.100 -0.016 0.000 0.761 146 P CB 0.217 31.910 31.700 -0.012 0.000 0.795 147 I N 3.679 124.238 120.570 -0.018 0.000 2.618 147 I HA -0.041 4.137 4.170 0.014 0.000 0.284 147 I C 1.543 177.665 176.117 0.008 0.000 1.146 147 I CA 0.315 61.611 61.300 -0.007 0.000 1.425 147 I CB 0.283 38.259 38.000 -0.040 0.000 1.383 147 I HN 0.362 nan 8.210 nan 0.000 0.562 148 L N 6.030 127.277 121.223 0.040 0.000 2.500 148 L HA 0.462 4.810 4.340 0.014 0.000 0.219 148 L C 0.693 177.578 176.870 0.026 0.000 1.057 148 L CA 0.168 55.026 54.840 0.029 0.000 0.854 148 L CB 0.009 42.085 42.059 0.028 0.000 1.078 148 L HN 0.743 nan 8.230 nan 0.000 0.480 149 A N -0.501 122.370 122.820 0.084 0.000 2.608 149 A HA 0.715 5.044 4.320 0.014 0.000 0.292 149 A C -1.561 176.153 177.584 0.218 0.000 1.066 149 A CA -0.406 51.685 52.037 0.091 0.000 0.676 149 A CB 1.722 20.712 19.000 -0.016 0.000 1.277 149 A HN -0.218 nan 8.150 nan 0.000 0.413 150 V N 1.513 121.501 119.914 0.125 0.000 2.760 150 V HA 0.819 4.947 4.120 0.014 0.000 0.309 150 V C -0.227 175.919 176.094 0.088 0.000 1.077 150 V CA -0.543 61.819 62.300 0.102 0.000 0.910 150 V CB 1.907 33.736 31.823 0.010 0.000 1.008 150 V HN 1.214 nan 8.190 nan 0.000 0.424 151 R N 2.320 122.869 120.500 0.081 0.000 2.740 151 R HA 0.891 5.239 4.340 0.014 0.000 0.273 151 R C -1.362 174.965 176.300 0.046 0.000 0.998 151 R CA -0.469 55.646 56.100 0.026 0.000 0.900 151 R CB 2.289 32.542 30.300 -0.077 0.000 1.223 151 R HN 0.630 nan 8.270 nan 0.000 0.466 152 S N 0.201 115.983 115.700 0.137 0.000 2.564 152 S HA 0.400 4.878 4.470 0.014 0.000 0.274 152 S C -1.729 173.056 174.600 0.308 0.000 1.124 152 S CA -0.683 57.668 58.200 0.250 0.000 0.869 152 S CB 1.897 65.166 63.200 0.115 0.000 1.105 152 S HN 0.691 nan 8.310 nan 0.000 0.472 153 E N 1.314 121.713 120.200 0.331 0.000 2.278 153 E HA 0.661 5.020 4.350 0.014 0.000 0.272 153 E C -1.585 175.087 176.600 0.120 0.000 0.890 153 E CA -0.734 55.809 56.400 0.238 0.000 0.770 153 E CB 1.744 31.612 29.700 0.280 0.000 1.212 153 E HN 0.720 nan 8.360 nan 0.000 0.415 154 A N 3.030 125.928 122.820 0.129 0.000 2.335 154 A HA 0.820 5.149 4.320 0.014 0.000 0.304 154 A C -0.438 177.234 177.584 0.146 0.000 1.118 154 A CA -0.090 51.986 52.037 0.065 0.000 0.757 154 A CB 1.598 20.647 19.000 0.081 0.000 1.188 154 A HN 0.556 nan 8.150 nan 0.000 0.460 155 G N 1.063 109.868 108.800 0.007 0.000 2.619 155 G HA2 0.644 4.612 3.960 0.014 0.000 0.296 155 G HA3 0.644 4.612 3.960 0.014 0.000 0.296 155 G C -1.344 173.539 174.900 -0.029 0.000 1.334 155 G CA -0.543 44.620 45.100 0.104 0.000 0.934 155 G HN 0.771 nan 8.290 nan 0.000 0.476 156 N N -1.500 117.258 118.700 0.096 0.000 3.355 156 N HA 0.169 4.917 4.740 0.014 0.000 0.238 156 N C -1.649 173.828 175.510 -0.056 0.000 1.466 156 N CA -0.624 52.417 53.050 -0.014 0.000 0.882 156 N CB 1.193 39.671 38.487 -0.015 0.000 1.406 156 N HN 0.408 nan 8.380 nan 0.000 0.500 157 H N 1.214 120.336 119.070 0.086 0.000 2.872 157 H HA 0.381 4.945 4.556 0.013 0.000 0.273 157 H C 1.216 176.449 175.328 -0.159 0.000 1.205 157 H CA 0.944 57.039 56.048 0.078 0.000 1.342 157 H CB -0.304 29.524 29.762 0.110 0.000 1.469 157 H HN 0.844 nan 8.280 nan 0.000 0.487 158 G N 4.983 113.522 108.800 -0.435 0.000 2.564 158 G HA2 -0.263 3.706 3.960 0.014 0.000 0.273 158 G HA3 -0.263 3.706 3.960 0.014 0.000 0.273 158 G C -2.307 172.448 174.900 -0.241 0.000 1.242 158 G CA -0.897 43.576 45.100 -1.044 0.000 0.951 158 G HN 0.469 nan 8.290 nan 0.000 0.564 159 P HA 0.504 nan 4.420 nan 0.000 0.274 159 P C -0.945 176.118 177.300 -0.396 0.000 1.237 159 P CA -0.106 62.803 63.100 -0.319 0.000 0.793 159 P CB 0.246 31.886 31.700 -0.100 0.000 0.977 160 Y N 0.829 121.165 120.300 0.059 0.000 2.328 160 Y HA 0.552 5.112 4.550 0.016 0.000 0.337 160 Y C 0.752 176.671 175.900 0.032 0.000 0.966 160 Y CA -0.325 57.799 58.100 0.040 0.000 1.136 160 Y CB 1.409 39.891 38.460 0.038 0.000 1.170 160 Y HN 0.067 nan 8.280 nan 0.000 0.470 161 R N 3.643 124.230 120.500 0.146 0.000 2.518 161 R HA 0.370 4.718 4.340 0.014 0.000 0.296 161 R C -3.077 173.271 176.300 0.080 0.000 1.080 161 R CA -2.085 54.070 56.100 0.092 0.000 0.922 161 R CB 1.699 32.039 30.300 0.067 0.000 1.184 161 R HN 0.349 nan 8.270 nan 0.000 0.445 162 P HA 0.008 nan 4.420 nan 0.000 0.262 162 P C 0.736 178.060 177.300 0.041 0.000 1.199 162 P CA 0.836 63.963 63.100 0.045 0.000 0.763 162 P CB 0.703 32.423 31.700 0.035 0.000 0.790 163 G N 2.441 111.261 108.800 0.033 0.000 2.155 163 G HA2 -0.198 3.771 3.960 0.014 0.000 0.257 163 G HA3 -0.198 3.771 3.960 0.014 0.000 0.257 163 G C 0.672 175.598 174.900 0.043 0.000 0.983 163 G CA -0.123 44.993 45.100 0.026 0.000 0.676 163 G HN 0.891 nan 8.290 nan 0.000 0.528 164 G N -0.855 107.983 108.800 0.064 0.000 2.614 164 G HA2 0.500 4.468 3.960 0.014 0.000 0.239 164 G HA3 0.500 4.468 3.960 0.014 0.000 0.239 164 G C 0.636 175.596 174.900 0.101 0.000 1.240 164 G CA 0.150 45.308 45.100 0.096 0.000 0.842 164 G HN 1.034 nan 8.290 nan 0.000 0.584 165 V N 3.479 123.492 119.914 0.165 0.000 2.539 165 V HA -0.003 4.125 4.120 0.014 0.000 0.300 165 V C -1.076 175.116 176.094 0.164 0.000 1.019 165 V CA -0.655 61.744 62.300 0.165 0.000 1.160 165 V CB 0.231 32.238 31.823 0.307 0.000 0.901 165 V HN 0.622 nan 8.190 nan 0.000 0.481 169 W N 1.335 122.698 121.300 0.106 0.000 2.444 169 W HA -0.008 4.660 4.660 0.012 0.000 0.308 169 W C 2.236 178.871 176.519 0.194 0.000 1.183 169 W CA 1.727 59.149 57.345 0.128 0.000 1.340 169 W CB -0.349 29.172 29.460 0.101 0.000 1.138 169 W HN 0.257 nan 8.180 nan 0.000 0.510 170 D N -0.874 119.813 120.400 0.478 0.000 2.077 170 D HA -0.198 4.450 4.640 0.014 0.000 0.193 170 D C 1.795 178.421 176.300 0.544 0.000 0.989 170 D CA 1.789 56.093 54.000 0.508 0.000 0.831 170 D CB -0.547 40.565 40.800 0.520 0.000 0.979 170 D HN -0.030 nan 8.370 nan 0.000 0.449 171 W N 0.917 122.313 121.300 0.160 0.000 2.453 171 W HA 0.287 4.959 4.660 0.020 0.000 0.289 171 W C 2.531 179.120 176.519 0.116 0.000 1.215 171 W CA 0.778 58.191 57.345 0.114 0.000 1.297 171 W CB -1.274 28.224 29.460 0.065 0.000 1.113 171 W HN 0.114 nan 8.180 nan 0.000 0.551 172 G N 0.461 109.436 108.800 0.291 0.000 2.422 172 G HA2 -0.146 3.822 3.960 0.014 0.000 0.218 172 G HA3 -0.146 3.822 3.960 0.014 0.000 0.218 172 G C 1.779 176.729 174.900 0.083 0.000 1.146 172 G CA 1.598 46.767 45.100 0.115 0.000 0.769 172 G HN 0.251 nan 8.290 nan 0.000 0.547 173 A N 0.341 123.249 122.820 0.147 0.000 1.978 173 A HA -0.122 4.207 4.320 0.014 0.000 0.220 173 A C 2.065 179.750 177.584 0.169 0.000 1.170 173 A CA 2.126 54.258 52.037 0.158 0.000 0.636 173 A CB -0.681 18.498 19.000 0.298 0.000 0.810 173 A HN 0.541 nan 8.150 nan 0.000 0.448 174 H N 0.128 119.268 119.070 0.117 0.000 2.357 174 H HA -0.088 4.475 4.556 0.011 0.000 0.301 174 H C 1.242 176.530 175.328 -0.067 0.000 1.082 174 H CA 2.011 58.093 56.048 0.057 0.000 1.342 174 H CB 0.027 29.818 29.762 0.048 0.000 1.389 174 H HN 0.420 nan 8.280 nan 0.000 0.511 175 D N -0.692 119.649 120.400 -0.098 0.000 2.240 175 D HA -0.055 4.593 4.640 0.014 0.000 0.206 175 D C 2.371 178.561 176.300 -0.183 0.000 0.963 175 D CA 0.740 54.626 54.000 -0.190 0.000 0.863 175 D CB -0.066 40.705 40.800 -0.048 0.000 0.973 175 D HN 0.268 nan 8.370 nan 0.000 0.501 176 V N 1.824 121.661 119.914 -0.129 0.000 2.407 176 V HA -0.178 3.950 4.120 0.014 0.000 0.248 176 V C 1.593 177.569 176.094 -0.197 0.000 1.055 176 V CA 1.176 63.399 62.300 -0.128 0.000 1.049 176 V CB -0.677 31.080 31.823 -0.110 0.000 0.662 176 V HN 0.218 nan 8.190 nan 0.000 0.455 180 L N 1.043 122.241 121.223 -0.042 0.000 2.079 180 L HA -0.188 4.161 4.340 0.014 0.000 0.210 180 L C 2.171 179.018 176.870 -0.038 0.000 1.081 180 L CA 2.533 57.367 54.840 -0.010 0.000 0.752 180 L CB -0.517 41.540 42.059 -0.004 0.000 0.896 180 L HN 0.545 nan 8.230 nan 0.000 0.433 181 D N -0.034 120.343 120.400 -0.037 0.000 2.097 181 D HA -0.134 4.514 4.640 0.014 0.000 0.195 181 D C 1.183 177.533 176.300 0.083 0.000 0.989 181 D CA 0.453 54.473 54.000 0.033 0.000 0.827 181 D CB 0.058 40.914 40.800 0.093 0.000 0.966 181 D HN -0.030 nan 8.370 nan 0.000 0.456 185 R N -0.701 119.831 120.500 0.054 0.000 2.741 185 R HA 0.631 4.979 4.340 0.014 0.000 0.274 185 R C -2.146 174.289 176.300 0.226 0.000 1.029 185 R CA -1.022 55.148 56.100 0.118 0.000 0.880 185 R CB 0.449 30.829 30.300 0.133 0.000 1.264 185 R HN -0.105 nan 8.270 nan 0.000 0.465 186 D N 1.484 121.979 120.400 0.159 0.000 2.253 186 D HA 0.386 5.035 4.640 0.014 0.000 0.249 186 D C -2.162 174.116 176.300 -0.037 0.000 1.049 186 D CA -1.459 52.602 54.000 0.103 0.000 0.929 186 D CB 1.228 42.039 40.800 0.019 0.000 1.176 186 D HN 0.270 nan 8.370 nan 0.000 0.437 187 P HA 0.107 nan 4.420 nan 0.000 0.271 187 P C 0.107 177.185 177.300 -0.370 0.000 1.218 187 P CA -0.208 62.430 63.100 -0.771 0.000 0.780 187 P CB 1.155 32.358 31.700 -0.830 0.000 0.901 188 D N -0.030 120.166 120.400 -0.340 0.000 2.149 188 D HA -0.046 4.603 4.640 0.014 0.000 0.201 188 D C 0.745 176.946 176.300 -0.165 0.000 0.972 188 D CA 1.501 55.393 54.000 -0.180 0.000 0.835 188 D CB 0.209 40.930 40.800 -0.131 0.000 0.966 188 D HN 0.509 nan 8.370 nan 0.000 0.476 189 S N -1.047 114.523 115.700 -0.216 0.000 2.556 189 S HA 0.606 5.084 4.470 0.014 0.000 0.271 189 S C -0.784 173.704 174.600 -0.185 0.000 1.135 189 S CA -0.776 57.328 58.200 -0.159 0.000 0.858 189 S CB 2.711 65.846 63.200 -0.108 0.000 1.114 189 S HN -0.113 nan 8.310 nan 0.000 0.468 190 T N 1.771 116.248 114.554 -0.128 0.000 2.991 190 T HA 0.812 5.170 4.350 0.014 0.000 0.303 190 T C -0.858 173.801 174.700 -0.069 0.000 1.015 190 T CA -0.661 61.371 62.100 -0.113 0.000 1.007 190 T CB 1.449 70.249 68.868 -0.114 0.000 1.034 190 T HN 1.182 nan 8.240 nan 0.000 0.446 191 S N 1.145 116.813 115.700 -0.055 0.000 2.579 191 S HA 0.924 5.402 4.470 0.014 0.000 0.272 191 S C -1.235 173.344 174.600 -0.034 0.000 1.141 191 S CA -1.099 57.084 58.200 -0.028 0.000 0.843 191 S CB 1.961 65.153 63.200 -0.013 0.000 1.122 191 S HN 1.097 nan 8.310 nan 0.000 0.468 192 A N 0.693 123.500 122.820 -0.021 0.000 2.371 192 A HA 0.874 5.203 4.320 0.014 0.000 0.311 192 A C -0.471 177.089 177.584 -0.039 0.000 1.068 192 A CA -0.716 51.279 52.037 -0.071 0.000 0.744 192 A CB 1.774 20.728 19.000 -0.077 0.000 1.239 192 A HN 1.088 nan 8.150 nan 0.000 0.435 193 S N 1.361 116.988 115.700 -0.123 0.000 2.659 193 S HA 0.554 5.032 4.470 0.014 0.000 0.312 193 S C -1.704 172.820 174.600 -0.126 0.000 1.114 193 S CA -0.287 57.888 58.200 -0.041 0.000 1.063 193 S CB 0.183 63.369 63.200 -0.023 0.000 0.996 193 S HN 0.530 nan 8.310 nan 0.000 0.478 194 W N 4.190 125.492 121.300 0.003 0.000 2.332 194 W HA 0.506 5.174 4.660 0.014 0.000 0.306 194 W C 1.111 177.633 176.519 0.003 0.000 1.149 194 W CA -0.613 56.734 57.345 0.004 0.000 1.271 194 W CB 0.861 30.323 29.460 0.003 0.000 1.243 194 W HN 0.869 nan 8.180 nan 0.000 0.459 195 A N 3.406 126.328 122.820 0.169 0.000 1.929 195 A HA 0.427 4.755 4.320 0.014 0.000 0.216 195 A C 0.905 178.575 177.584 0.143 0.000 1.176 195 A CA 1.373 53.481 52.037 0.118 0.000 0.628 195 A CB -0.176 18.863 19.000 0.064 0.000 0.816 195 A HN 0.635 nan 8.150 nan 0.000 0.444 196 A N -1.214 121.729 122.820 0.204 0.000 2.513 196 A HA 0.706 5.034 4.320 0.014 0.000 0.296 196 A C -0.484 177.239 177.584 0.231 0.000 1.052 196 A CA -0.494 51.641 52.037 0.163 0.000 0.714 196 A CB 1.042 20.112 19.000 0.117 0.000 1.279 196 A HN 0.324 nan 8.150 nan 0.000 0.397 197 R N 1.531 122.093 120.500 0.103 0.000 2.522 197 R HA 0.615 4.963 4.340 0.014 0.000 0.283 197 R C -0.152 176.112 176.300 -0.060 0.000 1.074 197 R CA 0.252 56.344 56.100 -0.013 0.000 0.925 197 R CB 1.994 32.137 30.300 -0.261 0.000 1.205 197 R HN 1.443 nan 8.270 nan 0.000 0.436 198 G N 0.240 109.008 108.800 -0.053 0.000 2.731 198 G HA2 0.292 4.260 3.960 0.014 0.000 0.309 198 G HA3 0.292 4.260 3.960 0.014 0.000 0.309 198 G C -1.776 173.089 174.900 -0.058 0.000 1.273 198 G CA -0.291 44.775 45.100 -0.057 0.000 0.798 198 G HN 0.339 nan 8.290 nan 0.000 0.509 199 E N -0.622 119.541 120.200 -0.062 0.000 2.222 199 E HA 0.645 5.004 4.350 0.014 0.000 0.267 199 E C -1.222 175.314 176.600 -0.106 0.000 0.884 199 E CA -0.867 55.496 56.400 -0.062 0.000 0.764 199 E CB 1.866 31.535 29.700 -0.052 0.000 1.169 199 E HN 0.616 nan 8.360 nan 0.000 0.413 200 K N 2.248 122.554 120.400 -0.156 0.000 2.507 200 K HA 0.307 4.635 4.320 0.014 0.000 0.252 200 K C -1.203 175.291 176.600 -0.178 0.000 0.943 200 K CA -0.380 55.738 56.287 -0.282 0.000 0.808 200 K CB 1.094 33.184 32.500 -0.684 0.000 1.142 200 K HN 0.595 nan 8.250 nan 0.000 0.426 201 D N 3.249 123.587 120.400 -0.103 0.000 2.772 201 D HA -0.188 4.460 4.640 0.014 0.000 0.233 201 D C 0.686 176.996 176.300 0.016 0.000 1.143 201 D CA 1.803 55.792 54.000 -0.020 0.000 0.700 201 D CB -1.300 39.518 40.800 0.031 0.000 1.076 201 D HN 1.092 nan 8.370 nan 0.000 0.430 202 G N -1.626 107.172 108.800 -0.004 0.000 2.189 202 G HA2 -0.174 3.794 3.960 0.014 0.000 0.267 202 G HA3 -0.174 3.794 3.960 0.014 0.000 0.267 202 G C 0.631 175.548 174.900 0.029 0.000 0.975 202 G CA 0.764 45.870 45.100 0.009 0.000 0.644 202 G HN 1.033 nan 8.290 nan 0.000 0.537 203 G N -0.679 108.157 108.800 0.060 0.000 2.417 203 G HA2 0.597 4.565 3.960 0.014 0.000 0.334 203 G HA3 0.597 4.565 3.960 0.014 0.000 0.334 203 G C -0.300 174.657 174.900 0.095 0.000 1.150 203 G CA 0.011 45.172 45.100 0.101 0.000 0.923 203 G HN 0.433 nan 8.290 nan 0.000 0.485 204 E N -0.103 120.146 120.200 0.082 0.000 2.465 204 E HA 0.370 4.728 4.350 0.014 0.000 0.260 204 E C -0.006 176.684 176.600 0.150 0.000 0.980 204 E CA -0.033 56.402 56.400 0.058 0.000 0.927 204 E CB 0.482 30.199 29.700 0.028 0.000 0.934 204 E HN 0.534 nan 8.360 nan 0.000 0.459 205 A N 3.708 126.592 122.820 0.107 0.000 2.353 205 A HA 0.738 5.066 4.320 0.014 0.000 0.299 205 A C -0.191 177.482 177.584 0.147 0.000 1.089 205 A CA 0.220 52.357 52.037 0.167 0.000 0.736 205 A CB 1.722 20.721 19.000 -0.002 0.000 1.195 205 A HN 0.722 nan 8.150 nan 0.000 0.447 206 G N 0.344 109.268 108.800 0.206 0.000 2.428 206 G HA2 0.513 4.481 3.960 0.014 0.000 0.304 206 G HA3 0.513 4.481 3.960 0.014 0.000 0.304 206 G C -2.395 172.637 174.900 0.220 0.000 1.303 206 G CA -0.263 45.000 45.100 0.272 0.000 0.825 206 G HN 0.673 nan 8.290 nan 0.000 0.484 207 D N -0.551 119.993 120.400 0.239 0.000 2.602 207 D HA 0.516 5.164 4.640 0.014 0.000 0.245 207 D C -1.318 174.916 176.300 -0.110 0.000 1.325 207 D CA -0.201 53.831 54.000 0.055 0.000 0.952 207 D CB 1.697 42.547 40.800 0.082 0.000 1.317 207 D HN 0.568 nan 8.370 nan 0.000 0.577 208 V N 2.924 122.594 119.914 -0.407 0.000 2.735 208 V HA 0.709 4.837 4.120 0.014 0.000 0.310 208 V C -0.832 175.032 176.094 -0.383 0.000 1.061 208 V CA -0.193 61.666 62.300 -0.736 0.000 0.913 208 V CB 2.267 33.101 31.823 -1.647 0.000 1.005 208 V HN 0.578 nan 8.190 nan 0.000 0.428 209 T N 7.564 121.937 114.554 -0.302 0.000 2.792 209 T HA 0.552 4.910 4.350 0.014 0.000 0.280 209 T C -0.504 174.108 174.700 -0.147 0.000 0.990 209 T CA -0.255 61.751 62.100 -0.157 0.000 0.960 209 T CB 0.900 69.716 68.868 -0.088 0.000 0.939 209 T HN 0.541 nan 8.240 nan 0.000 0.439 210 L N 3.592 124.756 121.223 -0.098 0.000 2.276 210 L HA 0.458 4.806 4.340 0.014 0.000 0.286 210 L C 0.356 177.230 176.870 0.008 0.000 1.061 210 L CA -0.616 54.182 54.840 -0.070 0.000 0.807 210 L CB 0.832 42.839 42.059 -0.086 0.000 1.177 210 L HN 0.567 nan 8.230 nan 0.000 0.429 211 T N 4.428 118.990 114.554 0.013 0.000 2.770 211 T HA 0.591 4.950 4.350 0.014 0.000 0.283 211 T C -0.411 174.255 174.700 -0.057 0.000 0.988 211 T CA -0.468 61.654 62.100 0.036 0.000 0.957 211 T CB 1.436 70.374 68.868 0.117 0.000 0.930 211 T HN 0.113 nan 8.240 nan 0.000 0.443 212 L N 3.115 124.283 121.223 -0.091 0.000 2.319 212 L HA 0.710 5.059 4.340 0.014 0.000 0.281 212 L C 0.179 176.897 176.870 -0.253 0.000 1.005 212 L CA -0.726 54.002 54.840 -0.187 0.000 0.828 212 L CB 1.282 43.287 42.059 -0.089 0.000 1.227 212 L HN 0.796 nan 8.230 nan 0.000 0.415 213 A N 3.537 126.134 122.820 -0.372 0.000 2.292 213 A HA 0.810 5.138 4.320 0.014 0.000 0.319 213 A C -0.985 176.304 177.584 -0.491 0.000 1.206 213 A CA -0.212 51.661 52.037 -0.273 0.000 0.835 213 A CB 0.123 19.032 19.000 -0.153 0.000 1.164 213 A HN 0.477 nan 8.150 nan 0.000 0.505 214 F N 2.680 122.596 119.950 -0.057 0.000 2.564 214 F HA 0.376 4.911 4.527 0.014 0.000 0.368 214 F C 1.147 176.925 175.800 -0.036 0.000 1.127 214 F CA 0.260 58.234 58.000 -0.043 0.000 1.170 214 F CB 0.762 39.736 39.000 -0.043 0.000 1.397 214 F HN 0.789 nan 8.300 nan 0.000 0.493 215 S N 0.535 116.281 115.700 0.077 0.000 4.155 215 S HA -0.374 4.104 4.470 0.014 0.000 0.539 215 S C 1.740 176.360 174.600 0.034 0.000 1.841 215 S CA 2.386 60.610 58.200 0.041 0.000 4.215 215 S CB -1.277 61.952 63.200 0.047 0.000 0.531 215 S HN 0.779 nan 8.310 nan 0.000 0.461 216 T N -0.225 114.352 114.554 0.037 0.000 3.144 216 T HA 0.512 4.870 4.350 0.014 0.000 0.249 216 T C 0.042 174.758 174.700 0.027 0.000 1.089 216 T CA 0.353 62.466 62.100 0.022 0.000 0.989 216 T CB -0.118 68.758 68.868 0.013 0.000 0.992 216 T HN 0.387 nan 8.240 nan 0.000 0.540 217 V N 1.581 121.531 119.914 0.060 0.000 2.448 217 V HA 0.459 4.587 4.120 0.014 0.000 0.295 217 V C -0.366 175.780 176.094 0.086 0.000 1.025 217 V CA -0.979 61.355 62.300 0.057 0.000 0.859 217 V CB 1.816 33.670 31.823 0.053 0.000 0.988 217 V HN 0.394 nan 8.190 nan 0.000 0.431 218 E N 2.573 122.763 120.200 -0.017 0.000 2.191 218 E HA 0.753 5.111 4.350 0.014 0.000 0.274 218 E C -0.570 175.903 176.600 -0.212 0.000 0.948 218 E CA -0.729 55.593 56.400 -0.130 0.000 0.802 218 E CB 2.362 31.877 29.700 -0.307 0.000 1.137 218 E HN 0.782 nan 8.360 nan 0.000 0.397 219 A N 3.024 125.751 122.820 -0.155 0.000 2.303 219 A HA 0.455 4.783 4.320 0.014 0.000 0.320 219 A C -1.265 176.169 177.584 -0.249 0.000 1.192 219 A CA -0.562 51.401 52.037 -0.124 0.000 0.821 219 A CB 0.201 19.251 19.000 0.084 0.000 1.188 219 A HN 0.676 nan 8.150 nan 0.000 0.492 220 H N 1.591 120.673 119.070 0.019 0.000 2.551 220 H HA 0.516 5.080 4.556 0.013 0.000 0.321 220 H C -0.834 174.494 175.328 0.000 0.000 1.028 220 H CA -0.270 55.772 56.048 -0.010 0.000 1.215 220 H CB 1.472 31.212 29.762 -0.036 0.000 1.414 220 H HN 0.548 nan 8.280 nan 0.000 0.480 221 I N 3.421 124.053 120.570 0.102 0.000 2.354 221 I HA 0.250 4.428 4.170 0.014 0.000 0.286 221 I C -0.102 176.045 176.117 0.049 0.000 1.007 221 I CA -0.413 60.926 61.300 0.066 0.000 1.167 221 I CB 0.979 38.992 38.000 0.022 0.000 1.320 221 I HN 0.430 nan 8.210 nan 0.000 0.458 222 R N 7.559 128.111 120.500 0.087 0.000 2.265 222 R HA 0.654 5.003 4.340 0.014 0.000 0.319 222 R C -1.480 174.876 176.300 0.094 0.000 1.006 222 R CA -0.545 55.593 56.100 0.063 0.000 0.880 222 R CB 0.896 31.256 30.300 0.100 0.000 1.077 222 R HN 0.598 nan 8.270 nan 0.000 0.454 223 L N 4.755 126.001 121.223 0.038 0.000 2.343 223 L HA 0.512 4.860 4.340 0.014 0.000 0.278 223 L C -0.858 176.018 176.870 0.010 0.000 0.996 223 L CA -0.936 53.970 54.840 0.109 0.000 0.831 223 L CB 1.881 43.961 42.059 0.035 0.000 1.232 223 L HN 0.620 nan 8.230 nan 0.000 0.413 224 C N 3.590 122.965 119.300 0.125 0.000 2.505 224 C HA 0.418 4.886 4.460 0.014 0.000 0.342 224 C C 0.400 175.469 174.990 0.132 0.000 1.121 224 C CA -0.653 58.410 59.018 0.075 0.000 1.306 224 C CB 1.006 28.796 27.740 0.083 0.000 1.897 224 C HN 0.926 nan 8.230 nan 0.000 0.446 225 N N 2.982 121.687 118.700 0.009 0.000 2.279 225 N HA 0.123 4.871 4.740 0.014 0.000 0.226 225 N C 0.141 175.767 175.510 0.193 0.000 1.126 225 N CA 0.158 53.245 53.050 0.061 0.000 0.846 225 N CB 0.168 38.534 38.487 -0.203 0.000 1.050 225 N HN 0.809 nan 8.380 nan 0.000 0.502 229 K N 0.510 120.872 120.400 -0.063 0.000 2.453 229 K HA 0.493 4.822 4.320 0.014 0.000 0.280 229 K C -0.198 176.345 176.600 -0.096 0.000 1.045 229 K CA -0.099 56.135 56.287 -0.087 0.000 1.059 229 K CB -1.201 31.257 32.500 -0.070 0.000 0.901 229 K HN 0.629 nan 8.250 nan 0.000 0.475 230 C N 0.664 119.892 119.300 -0.120 0.000 3.241 230 C HA 0.817 5.285 4.460 0.014 0.000 0.348 230 C C -1.039 173.876 174.990 -0.125 0.000 1.180 230 C CA -1.121 57.825 59.018 -0.120 0.000 1.273 230 C CB 1.313 28.979 27.740 -0.123 0.000 1.620 230 C HN 0.779 nan 8.230 nan 0.000 0.510 231 R N 1.349 121.780 120.500 -0.115 0.000 2.510 231 R HA 0.901 5.249 4.340 0.014 0.000 0.294 231 R C -0.859 175.399 176.300 -0.070 0.000 1.056 231 R CA -0.594 55.459 56.100 -0.078 0.000 0.918 231 R CB 1.905 32.162 30.300 -0.071 0.000 1.187 231 R HN 1.102 nan 8.270 nan 0.000 0.437 232 R N 0.960 121.434 120.500 -0.044 0.000 2.707 232 R HA 0.811 5.159 4.340 0.014 0.000 0.272 232 R C -1.263 175.147 176.300 0.183 0.000 1.011 232 R CA -1.097 54.981 56.100 -0.037 0.000 0.893 232 R CB 1.380 31.480 30.300 -0.333 0.000 1.233 232 R HN 0.405 nan 8.270 nan 0.000 0.464 233 L N -1.698 119.672 121.223 0.244 0.000 2.409 233 L HA 1.023 5.371 4.340 0.014 0.000 0.255 233 L C -1.340 175.703 176.870 0.287 0.000 1.027 233 L CA -1.012 54.018 54.840 0.317 0.000 0.834 233 L CB 2.189 44.335 42.059 0.144 0.000 1.426 233 L HN 0.954 nan 8.230 nan 0.000 0.411 234 A N 1.017 123.885 122.820 0.079 0.000 2.455 234 A HA 0.837 5.166 4.320 0.014 0.000 0.300 234 A C -1.447 175.904 177.584 -0.388 0.000 1.040 234 A CA -0.618 51.278 52.037 -0.236 0.000 0.697 234 A CB 1.950 20.628 19.000 -0.538 0.000 1.265 234 A HN 0.751 nan 8.150 nan 0.000 0.407 235 V N 2.577 122.264 119.914 -0.377 0.000 2.378 235 V HA 0.438 4.566 4.120 0.014 0.000 0.288 235 V C -1.122 174.778 176.094 -0.325 0.000 1.016 235 V CA -0.189 61.965 62.300 -0.244 0.000 0.840 235 V CB 0.601 32.369 31.823 -0.091 0.000 0.994 235 V HN 0.680 nan 8.190 nan 0.000 0.431 236 F N 3.170 123.098 119.950 -0.037 0.000 2.405 236 F HA 0.753 5.289 4.527 0.016 0.000 0.355 236 F C 0.976 176.758 175.800 -0.031 0.000 1.121 236 F CA -0.139 57.840 58.000 -0.034 0.000 1.112 236 F CB 1.604 40.572 39.000 -0.053 0.000 1.126 236 F HN 0.573 nan 8.300 nan 0.000 0.481 237 G N 1.940 110.813 108.800 0.123 0.000 3.013 237 G HA2 0.315 4.283 3.960 0.014 0.000 0.278 237 G HA3 0.315 4.283 3.960 0.014 0.000 0.278 237 G C 0.222 175.161 174.900 0.065 0.000 1.353 237 G CA -0.574 44.566 45.100 0.066 0.000 1.043 237 G HN 0.605 nan 8.290 nan 0.000 0.523 238 E N -0.700 119.521 120.200 0.034 0.000 2.204 238 E HA -0.060 4.298 4.350 0.014 0.000 0.195 238 E C 1.991 178.607 176.600 0.027 0.000 0.990 238 E CA 1.194 57.610 56.400 0.026 0.000 0.821 238 E CB 0.106 29.813 29.700 0.011 0.000 0.750 238 E HN 0.399 nan 8.360 nan 0.000 0.477 239 A N 0.273 123.108 122.820 0.025 0.000 2.469 239 A HA 0.469 4.797 4.320 0.014 0.000 0.245 239 A C 0.622 178.223 177.584 0.027 0.000 1.221 239 A CA 0.467 52.516 52.037 0.019 0.000 0.946 239 A CB 1.094 20.097 19.000 0.004 0.000 1.049 239 A HN 0.221 nan 8.150 nan 0.000 0.529 240 G N -1.863 106.962 108.800 0.042 0.000 2.451 240 G HA2 0.485 4.453 3.960 0.014 0.000 0.292 240 G HA3 0.485 4.453 3.960 0.014 0.000 0.292 240 G C -1.375 173.559 174.900 0.057 0.000 1.427 240 G CA -0.058 45.074 45.100 0.052 0.000 0.792 240 G HN 0.173 nan 8.290 nan 0.000 0.498 241 T N 0.659 115.248 114.554 0.058 0.000 2.928 241 T HA 0.590 4.949 4.350 0.014 0.000 0.296 241 T C -0.502 174.189 174.700 -0.015 0.000 1.000 241 T CA -0.346 61.732 62.100 -0.037 0.000 0.989 241 T CB 1.384 70.222 68.868 -0.051 0.000 1.005 241 T HN 0.455 nan 8.240 nan 0.000 0.442 242 L N 3.398 124.567 121.223 -0.090 0.000 2.296 242 L HA 0.761 5.109 4.340 0.014 0.000 0.286 242 L C -0.280 176.564 176.870 -0.044 0.000 1.023 242 L CA -0.728 54.098 54.840 -0.023 0.000 0.812 242 L CB 1.402 43.434 42.059 -0.046 0.000 1.223 242 L HN 0.379 nan 8.230 nan 0.000 0.421 246 D N 2.223 122.585 120.400 -0.063 0.000 2.144 246 D HA -0.095 4.554 4.640 0.014 0.000 0.199 246 D C 2.111 178.377 176.300 -0.057 0.000 0.984 246 D CA 1.766 55.733 54.000 -0.055 0.000 0.834 246 D CB 0.230 40.989 40.800 -0.068 0.000 0.955 246 D HN 0.571 nan 8.370 nan 0.000 0.465 247 R N 0.659 121.114 120.500 -0.074 0.000 2.235 247 R HA 0.385 4.733 4.340 0.014 0.000 0.213 247 R C 1.206 177.478 176.300 -0.047 0.000 1.059 247 R CA 1.087 57.148 56.100 -0.065 0.000 0.997 247 R CB -0.936 29.313 30.300 -0.085 0.000 0.884 247 R HN 0.249 nan 8.270 nan 0.000 0.462 248 A N -0.729 122.067 122.820 -0.040 0.000 2.340 248 A HA 0.561 4.889 4.320 0.014 0.000 0.268 248 A C 1.935 179.510 177.584 -0.015 0.000 1.100 248 A CA 0.272 52.297 52.037 -0.019 0.000 0.803 248 A CB 0.057 19.056 19.000 -0.002 0.000 1.043 248 A HN 0.655 nan 8.150 nan 0.000 0.488 249 T N 0.283 114.830 114.554 -0.012 0.000 2.737 249 T HA -0.058 4.300 4.350 0.014 0.000 0.269 249 T C 0.596 175.286 174.700 -0.016 0.000 1.040 249 T CA 1.780 63.872 62.100 -0.014 0.000 1.142 249 T CB -0.365 68.495 68.868 -0.013 0.000 0.861 249 T HN 0.666 nan 8.240 nan 0.000 0.456 250 D N 0.079 120.470 120.400 -0.014 0.000 2.278 250 D HA 0.313 4.961 4.640 0.014 0.000 0.245 250 D C 0.498 176.794 176.300 -0.005 0.000 1.052 250 D CA -0.437 53.552 54.000 -0.019 0.000 0.834 250 D CB 1.951 42.727 40.800 -0.039 0.000 1.194 250 D HN 0.256 nan 8.370 nan 0.000 0.481 251 K N 0.551 120.948 120.400 -0.004 0.000 2.147 251 K HA -0.085 4.243 4.320 0.014 0.000 0.205 251 K C 0.468 177.083 176.600 0.025 0.000 1.049 251 K CA 0.753 57.047 56.287 0.012 0.000 0.936 251 K CB 0.203 32.712 32.500 0.015 0.000 0.722 251 K HN 0.163 nan 8.250 nan 0.000 0.446 252 L N 0.903 122.132 121.223 0.010 0.000 2.476 252 L HA 0.224 4.573 4.340 0.014 0.000 0.269 252 L C -1.177 175.691 176.870 -0.003 0.000 0.965 252 L CA -0.245 54.604 54.840 0.016 0.000 0.845 252 L CB 1.945 44.005 42.059 0.002 0.000 1.259 252 L HN 0.036 nan 8.230 nan 0.000 0.403 253 T N 2.290 116.872 114.554 0.045 0.000 2.861 253 T HA 0.657 5.016 4.350 0.014 0.000 0.287 253 T C -0.811 173.925 174.700 0.061 0.000 1.003 253 T CA -0.695 61.415 62.100 0.016 0.000 0.977 253 T CB 1.670 70.594 68.868 0.093 0.000 0.996 253 T HN 0.510 nan 8.240 nan 0.000 0.448 254 L N 3.604 124.806 121.223 -0.036 0.000 2.275 254 L HA 0.512 4.861 4.340 0.014 0.000 0.288 254 L C -0.460 176.314 176.870 -0.160 0.000 1.046 254 L CA -0.025 54.822 54.840 0.011 0.000 0.805 254 L CB 0.154 42.261 42.059 0.080 0.000 1.193 254 L HN 0.775 nan 8.230 nan 0.000 0.426 255 H N 3.717 122.812 119.070 0.042 0.000 2.834 255 H HA 0.492 5.055 4.556 0.013 0.000 0.369 255 H C -2.402 172.953 175.328 0.044 0.000 1.174 255 H CA -1.855 54.223 56.048 0.049 0.000 1.165 255 H CB 1.637 31.431 29.762 0.054 0.000 1.820 255 H HN 0.426 nan 8.280 nan 0.000 0.558 256 P HA 0.016 nan 4.420 nan 0.000 0.271 256 P C -2.390 174.986 177.300 0.127 0.000 1.233 256 P CA -0.919 62.250 63.100 0.115 0.000 0.789 256 P CB -0.270 31.488 31.700 0.097 0.000 0.951 257 P HA 0.056 nan 4.420 nan 0.000 0.270 257 P C -0.826 176.541 177.300 0.112 0.000 1.223 257 P CA 0.320 63.482 63.100 0.103 0.000 0.785 257 P CB 0.677 32.416 31.700 0.065 0.000 0.923 258 Q N 1.079 120.957 119.800 0.130 0.000 2.484 258 Q HA 0.393 4.742 4.340 0.014 0.000 0.285 258 Q C -1.864 174.139 176.000 0.005 0.000 1.097 258 Q CA -1.520 54.325 55.803 0.071 0.000 0.802 258 Q CB 1.540 30.331 28.738 0.088 0.000 1.444 258 Q HN 0.301 nan 8.270 nan 0.000 0.429 259 P HA 0.020 nan 4.420 nan 0.000 0.244 259 P C 0.232 177.440 177.300 -0.153 0.000 1.191 259 P CA 0.541 63.594 63.100 -0.078 0.000 0.829 259 P CB 0.325 31.997 31.700 -0.047 0.000 1.008 260 D N -0.483 119.818 120.400 -0.165 0.000 2.347 260 D HA 0.084 4.732 4.640 0.014 0.000 0.213 260 D C 1.539 177.635 176.300 -0.340 0.000 0.985 260 D CA 0.890 54.775 54.000 -0.192 0.000 0.879 260 D CB -1.024 39.705 40.800 -0.119 0.000 0.919 260 D HN 0.192 nan 8.370 nan 0.000 0.526 261 G N -0.165 108.255 108.800 -0.634 0.000 2.166 261 G HA2 -0.319 3.649 3.960 0.014 0.000 0.260 261 G HA3 -0.319 3.649 3.960 0.014 0.000 0.260 261 G C -0.005 174.458 174.900 -0.728 0.000 0.986 261 G CA 0.137 44.558 45.100 -1.132 0.000 0.683 261 G HN 0.403 nan 8.290 nan 0.000 0.527 262 N N -0.371 118.115 118.700 -0.356 0.000 2.513 262 N HA 0.365 5.113 4.740 0.014 0.000 0.274 262 N C 0.319 175.858 175.510 0.047 0.000 1.189 262 N CA -0.572 52.392 53.050 -0.142 0.000 0.975 262 N CB 0.278 38.751 38.487 -0.023 0.000 1.157 262 N HN 0.322 nan 8.380 nan 0.000 0.465 263 W N 1.617 123.003 121.300 0.143 0.000 2.417 263 W HA 0.138 4.806 4.660 0.014 0.000 0.332 263 W C -1.554 174.991 176.519 0.043 0.000 1.413 263 W CA -1.008 56.405 57.345 0.112 0.000 1.299 263 W CB -0.467 29.021 29.460 0.047 0.000 1.304 263 W HN 0.338 nan 8.180 nan 0.000 0.565 264 P HA -0.057 nan 4.420 nan 0.000 0.262 264 P C -0.393 176.935 177.300 0.047 0.000 1.182 264 P CA 0.131 63.247 63.100 0.026 0.000 0.761 264 P CB 0.278 31.747 31.700 -0.385 0.000 0.795 265 V N 3.286 123.254 119.914 0.091 0.000 2.567 265 V HA 0.766 4.894 4.120 0.014 0.000 0.289 265 V C 0.793 176.962 176.094 0.125 0.000 1.049 265 V CA 0.549 62.904 62.300 0.093 0.000 0.969 265 V CB 0.611 32.485 31.823 0.085 0.000 0.995 265 V HN 1.017 nan 8.190 nan 0.000 0.471 266 G N 2.674 111.549 108.800 0.124 0.000 2.619 266 G HA2 0.277 4.245 3.960 0.014 0.000 0.686 266 G HA3 0.277 4.245 3.960 0.014 0.000 0.686 266 G C 0.143 175.168 174.900 0.209 0.000 1.256 266 G CA 0.599 45.786 45.100 0.145 0.000 0.826 266 G HN 1.065 nan 8.290 nan 0.000 0.619 267 Q N -0.706 119.172 119.800 0.129 0.000 2.083 267 Q HA 0.503 4.851 4.340 0.014 0.000 0.198 267 Q C 2.845 178.860 176.000 0.025 0.000 0.969 267 Q CA 2.413 58.270 55.803 0.089 0.000 0.838 267 Q CB -0.747 28.009 28.738 0.030 0.000 0.900 267 Q HN 2.994 nan 8.270 nan 0.000 0.436 268 G N -0.756 107.966 108.800 -0.129 0.000 2.782 268 G HA2 -0.169 3.799 3.960 0.014 0.000 0.228 268 G HA3 -0.169 3.799 3.960 0.014 0.000 0.228 268 G C -0.287 174.475 174.900 -0.230 0.000 1.372 268 G CA 0.159 44.920 45.100 -0.565 0.000 0.862 268 G HN 1.571 nan 8.290 nan 0.000 0.547 269 H N 0.457 119.343 119.070 -0.306 0.000 2.556 269 H HA 0.685 5.251 4.556 0.016 0.000 0.310 269 H C 0.692 175.947 175.328 -0.120 0.000 1.057 269 H CA 0.530 56.485 56.048 -0.155 0.000 1.264 269 H CB 0.637 30.329 29.762 -0.116 0.000 1.404 269 H HN 1.139 nan 8.280 nan 0.000 0.462 270 A N 6.477 129.007 122.820 -0.483 0.000 2.492 270 A HA 0.295 4.624 4.320 0.014 0.000 0.254 270 A C -0.307 176.965 177.584 -0.520 0.000 1.091 270 A CA -0.310 51.499 52.037 -0.381 0.000 0.768 270 A CB -0.264 18.593 19.000 -0.239 0.000 1.028 270 A HN 0.780 nan 8.150 nan 0.000 0.498 271 L N 2.191 123.257 121.223 -0.263 0.000 2.343 271 L HA 0.338 4.687 4.340 0.014 0.000 0.275 271 L C 0.599 177.409 176.870 -0.101 0.000 1.056 271 L CA -0.656 54.090 54.840 -0.157 0.000 0.804 271 L CB 1.495 43.516 42.059 -0.064 0.000 1.203 271 L HN 0.649 nan 8.230 nan 0.000 0.440 272 T N 2.135 116.648 114.554 -0.067 0.000 2.853 272 T HA 0.307 4.665 4.350 0.014 0.000 0.298 272 T C -0.085 174.597 174.700 -0.029 0.000 0.978 272 T CA -0.155 61.919 62.100 -0.044 0.000 1.152 272 T CB 0.606 69.458 68.868 -0.027 0.000 0.914 272 T HN 0.237 nan 8.240 nan 0.000 0.539 273 V N 4.012 123.913 119.914 -0.021 0.000 2.638 273 V HA 0.489 4.618 4.120 0.014 0.000 0.306 273 V C 0.579 176.674 176.094 0.001 0.000 1.052 273 V CA -1.129 61.168 62.300 -0.006 0.000 0.885 273 V CB 2.247 34.071 31.823 0.002 0.000 0.999 273 V HN 1.073 nan 8.190 nan 0.000 0.424 274 T N -0.609 113.951 114.554 0.010 0.000 2.847 274 T HA 0.359 4.718 4.350 0.014 0.000 0.279 274 T C 0.186 174.899 174.700 0.021 0.000 0.984 274 T CA -0.574 61.534 62.100 0.014 0.000 0.988 274 T CB 1.406 70.284 68.868 0.017 0.000 1.040 274 T HN 0.623 nan 8.240 nan 0.000 0.528 275 D N -0.473 119.939 120.400 0.020 0.000 2.395 275 D HA 0.126 4.774 4.640 0.014 0.000 0.213 275 D C 0.741 177.056 176.300 0.025 0.000 1.110 275 D CA -0.083 53.929 54.000 0.019 0.000 0.835 275 D CB 0.495 41.301 40.800 0.011 0.000 0.965 275 D HN 0.722 nan 8.370 nan 0.000 0.505 279 L N 0.654 121.872 121.223 -0.007 0.000 2.093 279 L HA -0.030 4.318 4.340 0.014 0.000 0.208 279 L C 1.860 178.688 176.870 -0.069 0.000 1.085 279 L CA 2.627 57.415 54.840 -0.087 0.000 0.755 279 L CB -1.046 40.911 42.059 -0.169 0.000 0.904 279 L HN 0.098 nan 8.230 nan 0.000 0.435 280 T N -0.614 113.925 114.554 -0.026 0.000 2.746 280 T HA -0.241 4.118 4.350 0.014 0.000 0.267 280 T C 2.001 176.717 174.700 0.027 0.000 1.039 280 T CA 1.723 63.823 62.100 0.001 0.000 1.142 280 T CB -0.253 68.622 68.868 0.012 0.000 0.866 280 T HN 0.335 nan 8.240 nan 0.000 0.444 281 R N 0.854 121.388 120.500 0.057 0.000 2.083 281 R HA -0.067 4.281 4.340 0.014 0.000 0.237 281 R C 2.624 178.971 176.300 0.079 0.000 1.137 281 R CA 1.471 57.642 56.100 0.118 0.000 0.951 281 R CB -0.519 29.902 30.300 0.203 0.000 0.851 281 R HN 0.372 nan 8.270 nan 0.000 0.434 282 A N 0.053 122.775 122.820 -0.164 0.000 1.873 282 A HA -0.161 4.167 4.320 0.014 0.000 0.218 282 A C 2.266 179.723 177.584 -0.211 0.000 1.193 282 A CA 1.993 53.584 52.037 -0.743 0.000 0.629 282 A CB -0.768 17.647 19.000 -0.975 0.000 0.826 282 A HN 0.240 nan 8.150 nan 0.000 0.447 283 V N -0.109 119.766 119.914 -0.065 0.000 2.427 283 V HA -0.210 3.918 4.120 0.014 0.000 0.248 283 V C 2.619 178.781 176.094 0.113 0.000 1.051 283 V CA 2.127 64.474 62.300 0.077 0.000 1.048 283 V CB -0.876 31.001 31.823 0.090 0.000 0.666 283 V HN 0.644 nan 8.190 nan 0.000 0.456 284 R N 0.055 120.605 120.500 0.084 0.000 2.070 284 R HA -0.142 4.206 4.340 0.014 0.000 0.233 284 R C 2.348 178.715 176.300 0.112 0.000 1.137 284 R CA 1.762 57.913 56.100 0.085 0.000 0.945 284 R CB -0.339 30.009 30.300 0.080 0.000 0.845 284 R HN 0.426 nan 8.270 nan 0.000 0.430 285 L N -0.043 121.300 121.223 0.200 0.000 2.012 285 L HA -0.209 4.140 4.340 0.014 0.000 0.210 285 L C 2.472 179.472 176.870 0.216 0.000 1.073 285 L CA 1.463 56.494 54.840 0.317 0.000 0.748 285 L CB -0.613 41.784 42.059 0.563 0.000 0.891 285 L HN 0.243 nan 8.230 nan 0.000 0.431 286 F N 0.975 120.900 119.950 -0.042 0.000 2.069 286 F HA -0.255 4.275 4.527 0.005 0.000 0.298 286 F C 2.460 178.015 175.800 -0.409 0.000 1.113 286 F CA 1.432 59.057 58.000 -0.625 0.000 1.214 286 F CB -0.422 38.309 39.000 -0.449 0.000 0.978 286 F HN -0.008 nan 8.300 nan 0.000 0.474 287 A N 0.326 122.989 122.820 -0.262 0.000 1.940 287 A HA -0.076 4.253 4.320 0.014 0.000 0.219 287 A C 2.432 179.840 177.584 -0.293 0.000 1.176 287 A CA 1.640 53.488 52.037 -0.316 0.000 0.631 287 A CB -1.871 17.081 19.000 -0.081 0.000 0.814 287 A HN 0.555 nan 8.150 nan 0.000 0.446 288 G N -1.170 107.528 108.800 -0.170 0.000 2.471 288 G HA2 0.137 4.105 3.960 0.014 0.000 0.219 288 G HA3 0.137 4.105 3.960 0.014 0.000 0.219 288 G C 1.335 176.161 174.900 -0.124 0.000 1.125 288 G CA 1.058 46.099 45.100 -0.098 0.000 0.775 288 G HN 0.820 nan 8.290 nan 0.000 0.548 289 A N -0.284 122.392 122.820 -0.240 0.000 2.267 289 A HA 0.480 4.809 4.320 0.014 0.000 0.213 289 A C 2.266 179.665 177.584 -0.308 0.000 1.192 289 A CA 0.471 52.390 52.037 -0.198 0.000 0.851 289 A CB 0.110 19.048 19.000 -0.104 0.000 0.881 289 A HN 0.141 nan 8.150 nan 0.000 0.494 290 V N 0.462 120.107 119.914 -0.449 0.000 2.295 290 V HA -0.244 3.884 4.120 0.014 0.000 0.246 290 V C 2.436 178.393 176.094 -0.227 0.000 1.049 290 V CA 2.238 64.273 62.300 -0.442 0.000 1.024 290 V CB -0.616 30.912 31.823 -0.491 0.000 0.648 290 V HN 0.575 nan 8.190 nan 0.000 0.447 291 R N -0.552 119.847 120.500 -0.167 0.000 2.297 291 R HA 0.110 4.458 4.340 0.014 0.000 0.197 291 R C 1.131 177.393 176.300 -0.065 0.000 0.943 291 R CA 0.179 56.219 56.100 -0.099 0.000 1.038 291 R CB 0.157 30.409 30.300 -0.080 0.000 0.957 291 R HN 0.476 nan 8.270 nan 0.000 0.484 292 Q N 1.017 120.779 119.800 -0.063 0.000 3.429 292 Q HA 0.255 4.603 4.340 0.014 0.000 0.237 292 Q C -2.665 173.334 176.000 -0.001 0.000 0.932 292 Q CA -2.002 53.788 55.803 -0.022 0.000 0.731 292 Q CB 1.366 30.099 28.738 -0.007 0.000 1.383 292 Q HN -0.093 nan 8.270 nan 0.000 0.446 293 P HA 0.026 nan 4.420 nan 0.000 0.269 293 P C -1.043 176.327 177.300 0.116 0.000 1.215 293 P CA 0.271 63.395 63.100 0.041 0.000 0.780 293 P CB 0.630 32.350 31.700 0.035 0.000 0.898 294 E N 1.258 121.594 120.200 0.226 0.000 2.430 294 E HA 0.378 4.736 4.350 0.014 0.000 0.279 294 E C -2.512 174.303 176.600 0.359 0.000 1.003 294 E CA -1.711 54.835 56.400 0.244 0.000 0.801 294 E CB 0.361 30.191 29.700 0.217 0.000 1.313 294 E HN 0.006 nan 8.360 nan 0.000 0.459 295 P HA 0.048 nan 4.420 nan 0.000 0.219 295 P C 0.601 177.814 177.300 -0.146 0.000 1.150 295 P CA 1.630 64.795 63.100 0.109 0.000 0.814 295 P CB -0.102 31.617 31.700 0.032 0.000 0.787 296 G N 0.194 108.894 108.800 -0.168 0.000 2.804 296 G HA2 -0.174 3.794 3.960 0.014 0.000 0.230 296 G HA3 -0.174 3.794 3.960 0.014 0.000 0.230 296 G C -1.838 172.747 174.900 -0.526 0.000 1.386 296 G CA -0.076 44.712 45.100 -0.520 0.000 0.875 296 G HN 0.102 nan 8.290 nan 0.000 0.557 297 P HA 0.185 nan 4.420 nan 0.000 0.231 297 P C 0.721 177.751 177.300 -0.451 0.000 1.168 297 P CA 1.577 64.400 63.100 -0.461 0.000 0.779 297 P CB 0.559 31.936 31.700 -0.537 0.000 0.844 298 S N 0.634 116.030 115.700 -0.508 0.000 2.235 298 S HA 0.358 4.836 4.470 0.014 0.000 0.152 298 S C -2.704 171.818 174.600 -0.130 0.000 1.649 298 S CA -1.590 56.485 58.200 -0.209 0.000 1.277 298 S CB 0.214 63.371 63.200 -0.071 0.000 1.299 298 S HN -0.068 nan 8.310 nan 0.000 0.388 299 P HA 0.126 nan 4.420 nan 0.000 0.274 299 P C 1.212 178.559 177.300 0.079 0.000 1.246 299 P CA -0.609 62.465 63.100 -0.043 0.000 0.795 299 P CB 0.680 32.359 31.700 -0.036 0.000 1.006 300 L N 1.343 122.641 121.223 0.124 0.000 2.051 300 L HA -0.221 4.127 4.340 0.014 0.000 0.214 300 L C 2.292 179.223 176.870 0.102 0.000 1.076 300 L CA 2.213 57.127 54.840 0.123 0.000 0.758 300 L CB -1.635 40.499 42.059 0.125 0.000 0.890 300 L HN 0.371 nan 8.230 nan 0.000 0.433 301 E N -0.670 119.578 120.200 0.080 0.000 2.110 301 E HA -0.237 4.121 4.350 0.014 0.000 0.193 301 E C 2.059 178.698 176.600 0.065 0.000 0.988 301 E CA 1.473 57.912 56.400 0.065 0.000 0.804 301 E CB -0.546 29.182 29.700 0.047 0.000 0.745 301 E HN 0.454 nan 8.360 nan 0.000 0.458 302 L N -0.216 121.046 121.223 0.065 0.000 2.056 302 L HA 0.061 4.410 4.340 0.014 0.000 0.207 302 L C 2.164 179.107 176.870 0.122 0.000 1.078 302 L CA 2.259 57.134 54.840 0.059 0.000 0.749 302 L CB -1.042 41.034 42.059 0.028 0.000 0.901 302 L HN 0.240 nan 8.230 nan 0.000 0.433 303 G N -0.408 108.526 108.800 0.223 0.000 2.440 303 G HA2 -0.295 3.673 3.960 0.014 0.000 0.218 303 G HA3 -0.295 3.673 3.960 0.014 0.000 0.218 303 G C 1.570 176.578 174.900 0.181 0.000 1.154 303 G CA 0.996 46.268 45.100 0.287 0.000 0.767 303 G HN 0.424 nan 8.290 nan 0.000 0.552 304 L N 0.600 121.900 121.223 0.129 0.000 2.046 304 L HA 0.068 4.416 4.340 0.014 0.000 0.208 304 L C 2.811 179.732 176.870 0.085 0.000 1.077 304 L CA 1.726 56.629 54.840 0.105 0.000 0.747 304 L CB -0.600 41.509 42.059 0.083 0.000 0.896 304 L HN 0.151 nan 8.230 nan 0.000 0.432 305 R N -1.134 119.405 120.500 0.064 0.000 2.092 305 R HA -0.083 4.265 4.340 0.014 0.000 0.231 305 R C 2.150 178.461 176.300 0.018 0.000 1.119 305 R CA 1.370 57.492 56.100 0.036 0.000 0.970 305 R CB -0.596 29.719 30.300 0.026 0.000 0.864 305 R HN 0.315 nan 8.270 nan 0.000 0.440 306 V N 0.453 120.380 119.914 0.022 0.000 2.295 306 V HA -0.225 3.904 4.120 0.014 0.000 0.246 306 V C 2.277 178.362 176.094 -0.014 0.000 1.049 306 V CA 1.646 63.938 62.300 -0.012 0.000 1.024 306 V CB -0.338 31.494 31.823 0.015 0.000 0.648 306 V HN 0.135 nan 8.190 nan 0.000 0.447 307 V N -0.005 119.959 119.914 0.083 0.000 2.392 307 V HA -0.288 3.841 4.120 0.014 0.000 0.249 307 V C 2.571 178.710 176.094 0.074 0.000 1.059 307 V CA 2.431 64.820 62.300 0.149 0.000 1.051 307 V CB -0.798 31.187 31.823 0.270 0.000 0.658 307 V HN 0.519 nan 8.190 nan 0.000 0.455 308 R N -0.200 120.329 120.500 0.048 0.000 2.081 308 R HA -0.128 4.220 4.340 0.014 0.000 0.235 308 R C 2.190 178.471 176.300 -0.032 0.000 1.131 308 R CA 1.731 57.848 56.100 0.029 0.000 0.960 308 R CB -0.267 30.047 30.300 0.024 0.000 0.856 308 R HN 0.391 nan 8.270 nan 0.000 0.436 309 V N 1.320 121.188 119.914 -0.076 0.000 2.358 309 V HA -0.217 3.911 4.120 0.014 0.000 0.246 309 V C 2.355 178.328 176.094 -0.202 0.000 1.047 309 V CA 1.525 63.755 62.300 -0.117 0.000 1.035 309 V CB -0.357 31.400 31.823 -0.111 0.000 0.658 309 V HN 0.334 nan 8.190 nan 0.000 0.452 310 L N 0.428 121.437 121.223 -0.356 0.000 2.046 310 L HA -0.086 4.262 4.340 0.014 0.000 0.208 310 L C 2.651 179.195 176.870 -0.543 0.000 1.077 310 L CA 1.756 56.171 54.840 -0.708 0.000 0.747 310 L CB -1.137 40.061 42.059 -1.435 0.000 0.896 310 L HN 0.472 nan 8.230 nan 0.000 0.432 311 G N -0.448 108.217 108.800 -0.225 0.000 2.422 311 G HA2 -0.239 3.729 3.960 0.014 0.000 0.218 311 G HA3 -0.239 3.729 3.960 0.014 0.000 0.218 311 G C 1.722 176.662 174.900 0.065 0.000 1.146 311 G CA 0.729 45.916 45.100 0.145 0.000 0.769 311 G HN 0.470 nan 8.290 nan 0.000 0.547 312 A N -0.519 122.295 122.820 -0.010 0.000 2.070 312 A HA 0.013 4.342 4.320 0.014 0.000 0.220 312 A C 2.264 179.838 177.584 -0.016 0.000 1.159 312 A CA 1.572 53.602 52.037 -0.013 0.000 0.656 312 A CB -0.550 18.426 19.000 -0.040 0.000 0.800 312 A HN 0.419 nan 8.150 nan 0.000 0.453 313 C N -0.637 118.635 119.300 -0.046 0.000 2.780 313 C HA 0.256 4.724 4.460 0.014 0.000 0.267 313 C C 1.570 176.593 174.990 0.055 0.000 1.266 313 C CA -0.213 58.788 59.018 -0.028 0.000 1.709 313 C CB -1.062 26.617 27.740 -0.101 0.000 1.975 313 C HN 0.465 nan 8.230 nan 0.000 0.582 314 S N 0.000 115.756 115.700 0.094 0.000 2.498 314 S HA 0.000 4.478 4.470 0.014 0.000 0.327 314 S CA 0.000 58.321 58.200 0.202 0.000 1.107 314 S CB 0.000 63.401 63.200 0.335 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517