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 2b8o_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.325 61.300 0.041 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 3.883 123.823 119.914 0.043 0.000 2.394 17 V HA 0.639 4.767 4.120 0.013 0.000 0.282 17 V C 1.110 177.213 176.094 0.016 0.000 1.031 17 V CA 0.514 62.832 62.300 0.030 0.000 0.881 17 V CB 1.081 32.926 31.823 0.037 0.000 0.982 17 V HN 1.162 nan 8.190 nan 0.000 0.451 18 G N 3.661 112.459 108.800 -0.003 0.000 2.153 18 G HA2 -0.167 3.801 3.960 0.013 0.000 0.252 18 G HA3 -0.167 3.801 3.960 0.013 0.000 0.252 18 G C 0.519 175.399 174.900 -0.032 0.000 0.994 18 G CA 0.304 45.388 45.100 -0.028 0.000 0.698 18 G HN 1.266 nan 8.290 nan 0.000 0.521 19 G N -0.520 108.273 108.800 -0.012 0.000 2.695 19 G HA2 0.797 4.765 3.960 0.013 0.000 0.213 19 G HA3 0.797 4.765 3.960 0.013 0.000 0.213 19 G C -0.010 174.880 174.900 -0.017 0.000 1.406 19 G CA -0.082 45.011 45.100 -0.010 0.000 1.049 19 G HN 1.037 nan 8.290 nan 0.000 0.573 20 K N -1.523 118.866 120.400 -0.018 0.000 2.532 20 K HA 0.527 4.855 4.320 0.013 0.000 0.265 20 K C -1.489 175.096 176.600 -0.026 0.000 0.948 20 K CA -0.905 55.371 56.287 -0.019 0.000 0.842 20 K CB 2.142 34.631 32.500 -0.017 0.000 1.392 20 K HN 0.201 nan 8.250 nan 0.000 0.436 21 V N 1.647 121.552 119.914 -0.016 0.000 2.493 21 V HA -0.087 4.041 4.120 0.013 0.000 0.292 21 V C 0.279 176.358 176.094 -0.025 0.000 1.016 21 V CA -0.315 61.982 62.300 -0.005 0.000 1.097 21 V CB 0.469 32.315 31.823 0.038 0.000 0.947 21 V HN 0.872 nan 8.190 nan 0.000 0.479 22 c N 9.819 128.384 118.600 -0.058 0.000 2.624 22 c HA 0.330 4.908 4.570 0.013 0.000 0.397 22 c C -1.705 172.299 174.090 -0.144 0.000 1.331 22 c CA -1.713 54.550 56.329 -0.110 0.000 1.716 22 c CB -0.288 42.122 42.510 -0.167 0.000 2.452 22 c HN 0.775 nan 8.230 nan 0.000 0.586 23 P HA 0.047 nan 4.420 nan 0.000 0.266 23 P C -0.665 176.444 177.300 -0.319 0.000 1.195 23 P CA 0.186 63.163 63.100 -0.205 0.000 0.768 23 P CB 0.386 32.012 31.700 -0.124 0.000 0.838 24 K N 2.403 122.524 120.400 -0.466 0.000 2.367 24 K HA 0.155 4.483 4.320 0.013 0.000 0.275 24 K C 1.058 177.592 176.600 -0.110 0.000 1.125 24 K CA 1.130 57.175 56.287 -0.403 0.000 1.133 24 K CB -1.180 31.109 32.500 -0.352 0.000 0.875 24 K HN 0.802 nan 8.250 nan 0.000 0.467 25 G N 3.405 112.148 108.800 -0.095 0.000 2.229 25 G HA2 -0.179 3.789 3.960 0.013 0.000 0.189 25 G HA3 -0.179 3.789 3.960 0.013 0.000 0.189 25 G C 0.514 175.247 174.900 -0.278 0.000 1.000 25 G CA -0.028 44.998 45.100 -0.123 0.000 0.663 25 G HN 0.677 nan 8.290 nan 0.000 0.493 26 E N -0.805 119.220 120.200 -0.291 0.000 2.474 26 E HA 0.253 4.611 4.350 0.013 0.000 0.194 26 E C 0.353 176.626 176.600 -0.545 0.000 1.041 26 E CA 0.627 56.815 56.400 -0.354 0.000 0.874 26 E CB 0.301 29.860 29.700 -0.235 0.000 0.914 26 E HN 0.406 nan 8.360 nan 0.000 0.498 27 c N 1.642 119.881 118.600 -0.601 0.000 3.359 27 c HA 0.211 4.789 4.570 0.013 0.000 0.194 27 c C -1.694 171.849 174.090 -0.912 0.000 1.659 27 c CA -1.025 54.820 56.329 -0.808 0.000 1.338 27 c CB 0.220 42.467 42.510 -0.438 0.000 2.109 27 c HN 0.251 nan 8.230 nan 0.000 0.518 28 P HA -0.033 nan 4.420 nan 0.000 0.244 28 P C 0.083 177.149 177.300 -0.390 0.000 1.211 28 P CA 0.873 63.575 63.100 -0.664 0.000 0.760 28 P CB -0.153 31.205 31.700 -0.570 0.000 0.961 29 W N -1.482 119.805 121.300 -0.021 0.000 2.599 29 W HA 0.540 5.210 4.660 0.017 0.000 0.396 29 W C 0.079 176.627 176.519 0.048 0.000 0.944 29 W CA -0.889 56.467 57.345 0.019 0.000 2.042 29 W CB -1.063 28.399 29.460 0.004 0.000 1.184 29 W HN -0.188 nan 8.180 nan 0.000 0.604 30 Q N 2.322 122.166 119.800 0.074 0.000 2.349 30 Q HA 0.422 4.770 4.340 0.013 0.000 0.254 30 Q C -0.848 175.295 176.000 0.238 0.000 0.980 30 Q CA -0.324 55.569 55.803 0.149 0.000 0.924 30 Q CB 1.150 29.884 28.738 -0.005 0.000 1.209 30 Q HN 0.136 nan 8.270 nan 0.000 0.445 31 V N 5.459 125.530 119.914 0.263 0.000 2.427 31 V HA 0.357 4.485 4.120 0.013 0.000 0.286 31 V C -0.496 175.753 176.094 0.257 0.000 1.034 31 V CA -0.976 61.461 62.300 0.228 0.000 0.893 31 V CB 1.308 33.245 31.823 0.190 0.000 0.982 31 V HN 0.728 nan 8.190 nan 0.000 0.452 32 L N 6.689 128.003 121.223 0.152 0.000 2.257 32 L HA 0.511 4.859 4.340 0.013 0.000 0.290 32 L C -0.508 176.354 176.870 -0.013 0.000 1.044 32 L CA 0.256 55.091 54.840 -0.008 0.000 0.810 32 L CB 0.717 42.551 42.059 -0.375 0.000 1.193 32 L HN 0.516 nan 8.230 nan 0.000 0.425 33 L N 6.601 127.827 121.223 0.005 0.000 2.275 33 L HA 0.466 4.814 4.340 0.013 0.000 0.288 33 L C -0.605 176.237 176.870 -0.046 0.000 1.046 33 L CA -0.420 54.425 54.840 0.008 0.000 0.805 33 L CB 1.234 43.315 42.059 0.037 0.000 1.193 33 L HN 0.582 nan 8.230 nan 0.000 0.426 34 L N 4.024 125.229 121.223 -0.030 0.000 2.354 34 L HA 0.727 5.075 4.340 0.013 0.000 0.269 34 L C -0.312 176.542 176.870 -0.028 0.000 1.005 34 L CA -0.615 54.196 54.840 -0.050 0.000 0.819 34 L CB 2.419 44.445 42.059 -0.055 0.000 1.311 34 L HN 0.340 nan 8.230 nan 0.000 0.423 38 G N 0.456 109.234 108.800 -0.038 0.000 2.196 38 G HA2 -0.283 3.685 3.960 0.013 0.000 0.268 38 G HA3 -0.283 3.685 3.960 0.013 0.000 0.268 38 G C 0.289 175.157 174.900 -0.053 0.000 0.975 38 G CA 0.748 45.824 45.100 -0.040 0.000 0.648 38 G HN 0.742 nan 8.290 nan 0.000 0.538 39 A N -0.211 122.574 122.820 -0.059 0.000 2.312 39 A HA 0.727 5.055 4.320 0.013 0.000 0.326 39 A C 0.475 178.009 177.584 -0.084 0.000 1.172 39 A CA -0.242 51.755 52.037 -0.068 0.000 0.821 39 A CB 0.646 19.610 19.000 -0.060 0.000 1.166 39 A HN 0.356 nan 8.150 nan 0.000 0.493 40 Q N 1.028 120.771 119.800 -0.096 0.000 2.239 40 Q HA 0.041 4.389 4.340 0.013 0.000 0.286 40 Q C 0.098 176.042 176.000 -0.093 0.000 1.102 40 Q CA 0.134 55.870 55.803 -0.111 0.000 0.936 40 Q CB 0.548 29.223 28.738 -0.105 0.000 1.127 40 Q HN 0.734 nan 8.270 nan 0.000 0.380 41 L N 3.509 124.670 121.223 -0.102 0.000 2.738 41 L HA 0.242 4.590 4.340 0.013 0.000 0.178 41 L C 0.267 177.061 176.870 -0.127 0.000 1.281 41 L CA 1.026 55.790 54.840 -0.126 0.000 0.864 41 L CB 0.448 42.410 42.059 -0.162 0.000 1.224 41 L HN 0.680 nan 8.230 nan 0.000 0.520 42 c N -1.981 116.543 118.600 -0.126 0.000 3.387 42 c HA 0.872 5.450 4.570 0.013 0.000 0.361 42 c C 0.386 174.485 174.090 0.016 0.000 3.137 42 c CA -0.230 56.042 56.329 -0.094 0.000 1.405 42 c CB 0.997 43.370 42.510 -0.228 0.000 3.576 42 c HN 0.654 nan 8.230 nan 0.000 0.496 43 G N -1.186 107.648 108.800 0.057 0.000 2.949 43 G HA2 0.789 4.757 3.960 0.013 0.000 0.285 43 G HA3 0.789 4.757 3.960 0.013 0.000 0.285 43 G C -0.881 174.102 174.900 0.138 0.000 1.395 43 G CA 0.130 45.326 45.100 0.160 0.000 0.901 43 G HN 1.480 nan 8.290 nan 0.000 0.519 44 G N -2.095 106.817 108.800 0.186 0.000 2.349 44 G HA2 0.560 4.528 3.960 0.013 0.000 0.294 44 G HA3 0.560 4.528 3.960 0.013 0.000 0.294 44 G C -1.447 173.582 174.900 0.216 0.000 1.380 44 G CA -0.246 44.965 45.100 0.184 0.000 0.811 44 G HN 0.876 nan 8.290 nan 0.000 0.519 45 T N 0.781 115.463 114.554 0.213 0.000 2.840 45 T HA 0.464 4.822 4.350 0.013 0.000 0.287 45 T C -0.421 174.415 174.700 0.226 0.000 0.991 45 T CA -0.392 61.850 62.100 0.236 0.000 0.964 45 T CB 1.708 70.694 68.868 0.196 0.000 0.954 45 T HN 0.641 nan 8.240 nan 0.000 0.438 46 L N 5.227 126.602 121.223 0.254 0.000 2.500 46 L HA 0.351 4.699 4.340 0.013 0.000 0.272 46 L C 0.737 177.733 176.870 0.210 0.000 1.149 46 L CA 0.209 55.186 54.840 0.228 0.000 0.897 46 L CB -0.150 42.047 42.059 0.230 0.000 1.178 46 L HN 0.771 nan 8.230 nan 0.000 0.473 47 I N 1.523 122.213 120.570 0.200 0.000 3.877 47 I HA 0.491 4.669 4.170 0.013 0.000 0.332 47 I C -0.135 176.083 176.117 0.169 0.000 1.525 47 I CA -0.219 61.179 61.300 0.163 0.000 1.146 47 I CB -0.547 37.542 38.000 0.149 0.000 1.137 47 I HN 0.765 nan 8.210 nan 0.000 0.424 48 N N -0.795 118.019 118.700 0.191 0.000 3.199 48 N HA -0.035 4.713 4.740 0.013 0.000 0.347 48 N C 0.431 176.043 175.510 0.169 0.000 1.298 48 N CA 0.111 53.271 53.050 0.183 0.000 0.837 48 N CB -0.280 38.337 38.487 0.215 0.000 1.934 48 N HN -0.061 nan 8.380 nan 0.000 0.373 49 T N -2.840 111.804 114.554 0.151 0.000 3.051 49 T HA 0.354 4.712 4.350 0.013 0.000 0.255 49 T C 1.170 175.895 174.700 0.041 0.000 1.085 49 T CA 0.563 62.718 62.100 0.092 0.000 1.109 49 T CB -0.068 68.838 68.868 0.064 0.000 0.921 49 T HN 0.410 nan 8.240 nan 0.000 0.488 50 I N -1.143 119.442 120.570 0.025 0.000 3.616 50 I HA 0.317 4.495 4.170 0.013 0.000 0.296 50 I C 0.040 175.974 176.117 -0.305 0.000 1.226 50 I CA -0.079 61.093 61.300 -0.214 0.000 1.394 50 I CB -0.216 37.519 38.000 -0.441 0.000 1.171 50 I HN 0.268 nan 8.210 nan 0.000 0.442 51 W N 0.998 122.326 121.300 0.046 0.000 2.438 51 W HA 0.528 5.196 4.660 0.014 0.000 0.324 51 W C -0.212 176.351 176.519 0.074 0.000 1.119 51 W CA -0.473 56.903 57.345 0.051 0.000 1.221 51 W CB 1.222 30.706 29.460 0.039 0.000 1.253 51 W HN -0.413 nan 8.180 nan 0.000 0.555 52 V N 3.356 123.458 119.914 0.314 0.000 2.789 52 V HA 0.521 4.649 4.120 0.013 0.000 0.311 52 V C -0.572 175.671 176.094 0.249 0.000 1.073 52 V CA -1.124 61.322 62.300 0.243 0.000 0.921 52 V CB 2.126 34.061 31.823 0.186 0.000 1.009 52 V HN 0.290 nan 8.190 nan 0.000 0.426 53 V N 2.847 122.894 119.914 0.221 0.000 2.630 53 V HA 0.897 5.025 4.120 0.013 0.000 0.305 53 V C 0.103 176.311 176.094 0.191 0.000 1.046 53 V CA -0.019 62.404 62.300 0.205 0.000 0.934 53 V CB 1.768 33.704 31.823 0.189 0.000 1.003 53 V HN 0.987 nan 8.190 nan 0.000 0.451 54 S N 1.451 117.259 115.700 0.179 0.000 2.761 54 S HA 0.798 5.276 4.470 0.013 0.000 0.290 54 S C -1.417 173.245 174.600 0.105 0.000 1.222 54 S CA 0.176 58.467 58.200 0.151 0.000 0.954 54 S CB 1.276 64.591 63.200 0.191 0.000 1.281 54 S HN 1.341 nan 8.310 nan 0.000 0.527 55 A N 0.735 123.572 122.820 0.029 0.000 2.288 55 A HA 0.795 5.123 4.320 0.013 0.000 0.320 55 A C 1.075 178.601 177.584 -0.097 0.000 1.217 55 A CA 0.138 52.144 52.037 -0.052 0.000 0.840 55 A CB 0.782 19.742 19.000 -0.067 0.000 1.179 55 A HN 1.509 nan 8.150 nan 0.000 0.504 56 A N 1.697 124.451 122.820 -0.110 0.000 1.958 56 A HA -0.226 4.103 4.320 0.013 0.000 0.221 56 A C 1.754 179.269 177.584 -0.115 0.000 1.178 56 A CA 2.029 53.970 52.037 -0.160 0.000 0.642 56 A CB -1.016 17.595 19.000 -0.648 0.000 0.816 56 A HN 1.153 nan 8.150 nan 0.000 0.453 57 H N -1.700 117.286 119.070 -0.140 0.000 2.563 57 H HA 0.008 4.573 4.556 0.014 0.000 0.272 57 H C 1.536 176.868 175.328 0.007 0.000 1.005 57 H CA 1.137 57.237 56.048 0.087 0.000 1.171 57 H CB -0.869 28.955 29.762 0.103 0.000 1.351 57 H HN 0.446 nan 8.280 nan 0.000 0.602 58 c N 0.413 118.640 118.600 -0.621 0.000 2.495 58 c HA 0.168 4.746 4.570 0.013 0.000 0.275 58 c C 0.671 174.386 174.090 -0.623 0.000 1.392 58 c CA -0.294 55.615 56.329 -0.700 0.000 1.766 58 c CB -1.131 40.791 42.510 -0.981 0.000 1.933 58 c HN 0.256 nan 8.230 nan 0.000 0.519 59 F N 1.531 121.463 119.950 -0.030 0.000 2.432 59 F HA 0.307 4.842 4.527 0.013 0.000 0.329 59 F C 0.588 176.437 175.800 0.082 0.000 1.076 59 F CA -1.158 56.838 58.000 -0.007 0.000 1.018 59 F CB -0.026 39.058 39.000 0.141 0.000 1.201 59 F HN 0.083 nan 8.300 nan 0.000 0.489 60 N N 0.727 119.338 118.700 -0.148 0.000 2.974 60 N HA -0.274 4.474 4.740 0.013 0.000 0.298 60 N C -0.266 175.206 175.510 -0.064 0.000 1.048 60 N CA 0.358 53.375 53.050 -0.055 0.000 0.849 60 N CB -1.156 37.302 38.487 -0.048 0.000 0.952 60 N HN 0.648 nan 8.380 nan 0.000 0.615 61 W N -0.305 121.003 121.300 0.013 0.000 2.747 61 W HA -0.053 4.616 4.660 0.015 0.000 0.244 61 W C 1.571 178.080 176.519 -0.017 0.000 1.270 61 W CA 0.025 57.369 57.345 -0.001 0.000 1.333 61 W CB 0.024 29.472 29.460 -0.019 0.000 1.139 61 W HN 0.365 nan 8.180 nan 0.000 0.662 62 R N -0.446 120.150 120.500 0.161 0.000 2.437 62 R HA 0.092 4.440 4.340 0.013 0.000 0.257 62 R C 0.387 176.711 176.300 0.041 0.000 0.927 62 R CA 0.019 56.169 56.100 0.085 0.000 1.078 62 R CB 0.016 30.347 30.300 0.052 0.000 1.161 62 R HN -0.015 nan 8.270 nan 0.000 0.529 63 N N 0.900 119.618 118.700 0.030 0.000 2.458 63 N HA 0.193 4.941 4.740 0.013 0.000 0.274 63 N C -0.916 174.595 175.510 0.002 0.000 1.242 63 N CA 0.077 53.130 53.050 0.004 0.000 0.904 63 N CB 0.591 39.070 38.487 -0.014 0.000 1.206 63 N HN 0.058 nan 8.380 nan 0.000 0.510 64 L N 1.401 122.641 121.223 0.029 0.000 2.277 64 L HA 0.451 4.799 4.340 0.013 0.000 0.284 64 L C -0.299 176.601 176.870 0.051 0.000 1.028 64 L CA -0.407 54.463 54.840 0.049 0.000 0.835 64 L CB 1.058 43.174 42.059 0.096 0.000 1.215 64 L HN -0.123 nan 8.230 nan 0.000 0.425 65 I N 2.575 123.166 120.570 0.035 0.000 2.577 65 I HA 0.606 4.784 4.170 0.013 0.000 0.305 65 I C 0.367 176.508 176.117 0.039 0.000 0.986 65 I CA -0.470 60.849 61.300 0.031 0.000 1.189 65 I CB 1.871 39.877 38.000 0.011 0.000 1.355 65 I HN 0.533 nan 8.210 nan 0.000 0.476 66 A N 5.612 128.457 122.820 0.041 0.000 2.343 66 A HA 0.727 5.055 4.320 0.013 0.000 0.308 66 A C -0.903 176.702 177.584 0.035 0.000 1.092 66 A CA -0.482 51.584 52.037 0.050 0.000 0.751 66 A CB 1.349 20.393 19.000 0.073 0.000 1.203 66 A HN 0.380 nan 8.150 nan 0.000 0.452 67 V N 3.070 122.997 119.914 0.021 0.000 2.513 67 V HA 0.514 4.642 4.120 0.013 0.000 0.299 67 V C -0.559 175.568 176.094 0.055 0.000 1.035 67 V CA -0.738 61.573 62.300 0.018 0.000 0.889 67 V CB 1.535 33.341 31.823 -0.028 0.000 0.988 67 V HN 0.731 nan 8.190 nan 0.000 0.440 68 L N 3.936 125.196 121.223 0.062 0.000 2.343 68 L HA 0.732 5.081 4.340 0.013 0.000 0.278 68 L C 0.828 177.742 176.870 0.074 0.000 0.996 68 L CA 0.639 55.529 54.840 0.084 0.000 0.831 68 L CB 0.662 42.768 42.059 0.078 0.000 1.232 68 L HN 1.030 nan 8.230 nan 0.000 0.413 69 G N 3.263 112.118 108.800 0.092 0.000 2.227 69 G HA2 -0.180 3.788 3.960 0.013 0.000 0.168 69 G HA3 -0.180 3.788 3.960 0.013 0.000 0.168 69 G C 0.211 175.163 174.900 0.088 0.000 1.006 69 G CA -0.383 44.761 45.100 0.074 0.000 0.684 69 G HN 0.497 nan 8.290 nan 0.000 0.489 70 E N 0.191 120.473 120.200 0.136 0.000 2.360 70 E HA 0.564 4.922 4.350 0.013 0.000 0.269 70 E C 0.886 177.722 176.600 0.394 0.000 1.022 70 E CA -0.024 56.473 56.400 0.162 0.000 0.887 70 E CB 0.616 30.321 29.700 0.008 0.000 0.990 70 E HN 0.469 nan 8.360 nan 0.000 0.426 71 H N 2.312 121.504 119.070 0.204 0.000 2.654 71 H HA 0.275 4.839 4.556 0.014 0.000 0.170 71 H C -0.664 174.834 175.328 0.284 0.000 1.045 71 H CA 0.256 56.430 56.048 0.209 0.000 1.178 71 H CB -0.054 29.741 29.762 0.056 0.000 1.162 71 H HN 0.493 nan 8.280 nan 0.000 0.399 72 D N 1.107 121.374 120.400 -0.222 0.000 2.295 72 D HA 0.101 4.750 4.640 0.013 0.000 0.248 72 D C 1.345 177.537 176.300 -0.180 0.000 1.154 72 D CA -0.020 53.819 54.000 -0.268 0.000 0.857 72 D CB 0.873 41.507 40.800 -0.276 0.000 1.117 72 D HN 0.433 nan 8.370 nan 0.000 0.468 73 L N 2.589 123.713 121.223 -0.166 0.000 2.005 73 L HA -0.143 4.205 4.340 0.013 0.000 0.207 73 L C 2.124 178.864 176.870 -0.216 0.000 1.072 73 L CA 1.155 55.842 54.840 -0.256 0.000 0.744 73 L CB -0.626 41.269 42.059 -0.273 0.000 0.895 73 L HN 0.444 nan 8.230 nan 0.000 0.433 74 S N -1.198 114.416 115.700 -0.142 0.000 2.894 74 S HA 0.027 4.506 4.470 0.013 0.000 0.231 74 S C 0.245 174.788 174.600 -0.095 0.000 0.971 74 S CA 0.140 58.281 58.200 -0.099 0.000 1.005 74 S CB -0.357 62.805 63.200 -0.064 0.000 0.799 74 S HN 0.437 nan 8.310 nan 0.000 0.527 75 E N -0.412 119.688 120.200 -0.166 0.000 2.416 75 E HA 0.379 4.737 4.350 0.013 0.000 0.280 75 E C -1.677 174.769 176.600 -0.257 0.000 1.055 75 E CA -0.698 55.633 56.400 -0.115 0.000 0.825 75 E CB 1.060 30.720 29.700 -0.066 0.000 1.312 75 E HN 0.398 nan 8.360 nan 0.000 0.452 76 H N 1.369 120.420 119.070 -0.032 0.000 2.547 76 H HA 0.387 4.934 4.556 -0.014 0.000 0.342 76 H C -1.271 174.041 175.328 -0.027 0.000 1.048 76 H CA -0.663 55.366 56.048 -0.032 0.000 1.204 76 H CB 1.502 31.244 29.762 -0.033 0.000 1.493 76 H HN 0.575 nan 8.280 nan 0.000 0.511 77 D N -0.046 120.384 120.400 0.051 0.000 2.523 77 D HA 0.254 4.903 4.640 0.013 0.000 0.236 77 D C 1.114 177.421 176.300 0.013 0.000 1.094 77 D CA -0.979 53.031 54.000 0.017 0.000 0.942 77 D CB 0.799 41.584 40.800 -0.026 0.000 1.447 77 D HN 0.446 nan 8.370 nan 0.000 0.479 78 G N -0.605 108.189 108.800 -0.009 0.000 3.094 78 G HA2 -0.036 3.932 3.960 0.013 0.000 0.208 78 G HA3 -0.036 3.932 3.960 0.013 0.000 0.208 78 G C -0.007 174.876 174.900 -0.028 0.000 1.189 78 G CA 0.008 45.103 45.100 -0.009 0.000 0.856 78 G HN 0.499 nan 8.290 nan 0.000 0.510 79 D N -0.053 120.311 120.400 -0.061 0.000 2.398 79 D HA 0.071 4.719 4.640 0.013 0.000 0.210 79 D C 0.429 176.717 176.300 -0.020 0.000 1.094 79 D CA 0.079 54.028 54.000 -0.085 0.000 0.839 79 D CB 0.815 41.443 40.800 -0.286 0.000 0.963 79 D HN 0.390 nan 8.370 nan 0.000 0.506 80 E N 1.044 121.248 120.200 0.006 0.000 2.266 80 E HA 0.307 4.665 4.350 0.013 0.000 0.277 80 E C -0.125 176.497 176.600 0.036 0.000 1.018 80 E CA -0.112 56.307 56.400 0.031 0.000 0.840 80 E CB 1.223 30.956 29.700 0.054 0.000 1.082 80 E HN -0.060 nan 8.360 nan 0.000 0.395 81 Q N 1.596 121.418 119.800 0.036 0.000 2.414 81 Q HA 0.293 4.641 4.340 0.013 0.000 0.256 81 Q C -1.209 174.807 176.000 0.028 0.000 0.974 81 Q CA -0.405 55.415 55.803 0.029 0.000 0.723 81 Q CB 1.930 30.686 28.738 0.029 0.000 1.281 81 Q HN 0.345 nan 8.270 nan 0.000 0.470 82 S N 2.629 118.344 115.700 0.024 0.000 2.499 82 S HA 0.443 4.921 4.470 0.013 0.000 0.275 82 S C -0.203 174.409 174.600 0.018 0.000 1.257 82 S CA -0.379 57.834 58.200 0.021 0.000 1.050 82 S CB 0.382 63.593 63.200 0.018 0.000 0.937 82 S HN 0.319 nan 8.310 nan 0.000 0.490 83 R N 2.252 122.766 120.500 0.023 0.000 2.771 83 R HA 0.422 4.770 4.340 0.013 0.000 0.274 83 R C -0.591 175.736 176.300 0.044 0.000 0.987 83 R CA -0.842 55.272 56.100 0.022 0.000 0.908 83 R CB 1.646 31.947 30.300 0.002 0.000 1.213 83 R HN 0.674 nan 8.270 nan 0.000 0.468 84 R N 0.438 120.985 120.500 0.079 0.000 2.540 84 R HA 0.435 4.783 4.340 0.013 0.000 0.287 84 R C -0.309 176.033 176.300 0.071 0.000 0.980 84 R CA -0.829 55.319 56.100 0.080 0.000 0.966 84 R CB 0.746 31.094 30.300 0.080 0.000 1.106 84 R HN 0.173 nan 8.270 nan 0.000 0.480 85 V N 2.840 122.784 119.914 0.051 0.000 2.415 85 V HA 0.060 4.188 4.120 0.013 0.000 0.267 85 V C 1.417 177.518 176.094 0.012 0.000 1.042 85 V CA 0.442 62.760 62.300 0.031 0.000 1.000 85 V CB 0.422 32.279 31.823 0.057 0.000 1.015 85 V HN 1.022 nan 8.190 nan 0.000 0.478 86 A N 4.566 127.372 122.820 -0.024 0.000 1.843 86 A HA 0.006 4.334 4.320 0.013 0.000 0.213 86 A C 1.117 178.667 177.584 -0.057 0.000 1.202 86 A CA 0.916 52.925 52.037 -0.046 0.000 0.607 86 A CB -0.018 18.941 19.000 -0.068 0.000 0.847 86 A HN 0.708 nan 8.150 nan 0.000 0.445 87 Q N -1.784 117.965 119.800 -0.085 0.000 2.416 87 Q HA 0.617 4.966 4.340 0.013 0.000 0.279 87 Q C -1.923 174.041 176.000 -0.060 0.000 1.101 87 Q CA -0.561 55.199 55.803 -0.072 0.000 0.830 87 Q CB 2.456 31.159 28.738 -0.059 0.000 1.402 87 Q HN 0.128 nan 8.270 nan 0.000 0.445 88 V N 3.750 123.611 119.914 -0.088 0.000 2.538 88 V HA 0.305 4.433 4.120 0.013 0.000 0.265 88 V C -0.833 175.211 176.094 -0.083 0.000 0.977 88 V CA -0.406 61.822 62.300 -0.119 0.000 0.852 88 V CB 0.905 32.575 31.823 -0.256 0.000 1.058 88 V HN 0.640 nan 8.190 nan 0.000 0.462 89 I N 4.843 125.411 120.570 -0.003 0.000 2.396 89 I HA 0.445 4.623 4.170 0.013 0.000 0.289 89 I C -0.169 176.039 176.117 0.151 0.000 1.056 89 I CA 0.226 61.532 61.300 0.010 0.000 1.365 89 I CB 0.631 38.567 38.000 -0.106 0.000 1.407 89 I HN 0.347 nan 8.210 nan 0.000 0.509 90 I N 7.656 128.358 120.570 0.220 0.000 2.785 90 I HA 0.434 4.612 4.170 0.013 0.000 0.302 90 I C -2.379 173.974 176.117 0.393 0.000 1.069 90 I CA -2.232 59.249 61.300 0.302 0.000 1.045 90 I CB 3.096 41.206 38.000 0.183 0.000 1.236 90 I HN 0.347 nan 8.210 nan 0.000 0.429 91 P HA 0.098 nan 4.420 nan 0.000 0.285 91 P C 0.236 177.587 177.300 0.085 0.000 1.259 91 P CA -0.355 62.811 63.100 0.110 0.000 0.794 91 P CB 1.261 32.657 31.700 -0.507 0.000 0.940 92 S N 0.874 116.648 115.700 0.122 0.000 2.584 92 S HA -0.103 4.375 4.470 0.013 0.000 0.240 92 S C 1.288 175.899 174.600 0.018 0.000 0.975 92 S CA 1.296 59.544 58.200 0.081 0.000 0.949 92 S CB -1.467 61.783 63.200 0.083 0.000 0.761 92 S HN 0.614 nan 8.310 nan 0.000 0.536 93 T N -2.785 111.723 114.554 -0.075 0.000 3.065 93 T HA 0.156 4.514 4.350 0.013 0.000 0.252 93 T C 0.396 175.061 174.700 -0.058 0.000 1.099 93 T CA -0.417 61.575 62.100 -0.180 0.000 1.063 93 T CB -0.567 67.994 68.868 -0.512 0.000 0.948 93 T HN 0.424 nan 8.240 nan 0.000 0.506 94 Y N 2.313 122.544 120.300 -0.115 0.000 2.480 94 Y HA 0.439 4.998 4.550 0.013 0.000 0.338 94 Y C -0.619 175.286 175.900 0.008 0.000 1.220 94 Y CA -1.666 56.428 58.100 -0.010 0.000 1.430 94 Y CB 0.615 39.085 38.460 0.017 0.000 1.311 94 Y HN -0.047 nan 8.280 nan 0.000 0.575 95 V N 8.725 128.340 119.914 -0.499 0.000 2.357 95 V HA 0.283 4.411 4.120 0.013 0.000 0.281 95 V C -2.305 173.243 176.094 -0.911 0.000 1.015 95 V CA -2.111 59.872 62.300 -0.528 0.000 0.827 95 V CB 1.315 33.007 31.823 -0.217 0.000 1.018 95 V HN 0.737 nan 8.190 nan 0.000 0.432 96 P HA 0.152 nan 4.420 nan 0.000 0.263 96 P C 1.096 178.231 177.300 -0.274 0.000 1.175 96 P CA 1.808 64.556 63.100 -0.588 0.000 0.761 96 P CB 0.568 32.141 31.700 -0.212 0.000 0.794 97 G N 1.130 109.857 108.800 -0.120 0.000 2.258 97 G HA2 -0.216 3.752 3.960 0.013 0.000 0.233 97 G HA3 -0.216 3.752 3.960 0.013 0.000 0.233 97 G C 0.443 175.299 174.900 -0.074 0.000 1.006 97 G CA 0.356 45.417 45.100 -0.064 0.000 0.620 97 G HN 0.827 nan 8.290 nan 0.000 0.511 98 T N -2.361 112.133 114.554 -0.100 0.000 2.893 98 T HA 0.662 5.020 4.350 0.013 0.000 0.279 98 T C 1.557 176.269 174.700 0.021 0.000 0.991 98 T CA 1.213 63.266 62.100 -0.079 0.000 0.950 98 T CB 1.483 70.299 68.868 -0.088 0.000 1.223 98 T HN 0.846 nan 8.240 nan 0.000 0.585 99 T N -2.206 112.269 114.554 -0.131 0.000 3.038 99 T HA 0.203 4.561 4.350 0.013 0.000 0.244 99 T C 0.864 175.556 174.700 -0.014 0.000 1.016 99 T CA -0.111 61.858 62.100 -0.217 0.000 1.098 99 T CB -0.583 67.755 68.868 -0.884 0.000 0.954 99 T HN 0.567 nan 8.240 nan 0.000 0.469 100 N N 2.074 120.781 118.700 0.012 0.000 2.483 100 N HA 0.011 4.759 4.740 0.013 0.000 0.264 100 N C -0.263 175.345 175.510 0.162 0.000 1.197 100 N CA 0.512 53.594 53.050 0.055 0.000 0.927 100 N CB -0.630 37.884 38.487 0.044 0.000 1.065 100 N HN 0.434 nan 8.380 nan 0.000 0.461 101 H N 0.768 119.837 119.070 -0.002 0.000 3.011 101 H HA -0.166 4.398 4.556 0.013 0.000 0.279 101 H C -0.675 174.442 175.328 -0.353 0.000 1.286 101 H CA 0.380 56.314 56.048 -0.189 0.000 1.135 101 H CB -1.218 28.409 29.762 -0.225 0.000 1.309 101 H HN 0.697 nan 8.280 nan 0.000 0.393 102 D N 1.106 121.389 120.400 -0.195 0.000 2.813 102 D HA 0.103 4.751 4.640 0.013 0.000 0.248 102 D C 0.784 176.934 176.300 -0.250 0.000 1.254 102 D CA 0.210 54.057 54.000 -0.255 0.000 0.921 102 D CB -0.411 40.369 40.800 -0.033 0.000 1.118 102 D HN 0.455 nan 8.370 nan 0.000 0.450 103 I N -0.305 120.029 120.570 -0.394 0.000 2.750 103 I HA 0.557 4.735 4.170 0.013 0.000 0.308 103 I C -1.315 174.733 176.117 -0.114 0.000 1.016 103 I CA -0.622 60.502 61.300 -0.294 0.000 1.098 103 I CB 1.852 39.505 38.000 -0.579 0.000 1.279 103 I HN -0.057 nan 8.210 nan 0.000 0.454 104 A N 6.460 129.325 122.820 0.074 0.000 2.491 104 A HA 0.585 4.913 4.320 0.013 0.000 0.293 104 A C -1.940 175.776 177.584 0.220 0.000 1.047 104 A CA -0.415 51.737 52.037 0.191 0.000 0.735 104 A CB 1.225 20.373 19.000 0.247 0.000 1.281 104 A HN 0.615 nan 8.150 nan 0.000 0.398 105 L N 2.933 124.285 121.223 0.214 0.000 2.325 105 L HA 0.865 5.213 4.340 0.013 0.000 0.279 105 L C -0.978 176.021 176.870 0.214 0.000 1.054 105 L CA -0.444 54.522 54.840 0.209 0.000 0.804 105 L CB 1.182 43.301 42.059 0.099 0.000 1.200 105 L HN 0.583 nan 8.230 nan 0.000 0.436 106 L N 4.365 125.745 121.223 0.262 0.000 2.406 106 L HA 0.601 4.949 4.340 0.013 0.000 0.272 106 L C -0.292 176.592 176.870 0.024 0.000 0.980 106 L CA -0.814 54.110 54.840 0.140 0.000 0.831 106 L CB 1.597 43.720 42.059 0.108 0.000 1.253 106 L HN 0.601 nan 8.230 nan 0.000 0.406 107 R N 2.900 123.264 120.500 -0.225 0.000 2.490 107 R HA 0.622 4.970 4.340 0.013 0.000 0.280 107 R C -1.171 174.911 176.300 -0.364 0.000 1.077 107 R CA -0.366 55.307 56.100 -0.710 0.000 1.065 107 R CB 0.779 30.617 30.300 -0.769 0.000 1.003 107 R HN 0.646 nan 8.270 nan 0.000 0.470 108 L N 4.624 125.627 121.223 -0.367 0.000 2.298 108 L HA 0.206 4.554 4.340 0.013 0.000 0.284 108 L C 1.096 177.892 176.870 -0.124 0.000 1.013 108 L CA -0.772 53.972 54.840 -0.161 0.000 0.824 108 L CB 1.391 43.384 42.059 -0.109 0.000 1.221 108 L HN 0.855 nan 8.230 nan 0.000 0.418 109 H N 2.347 121.338 119.070 -0.131 0.000 2.273 109 H HA -0.204 4.359 4.556 0.013 0.000 0.284 109 H C 0.269 175.543 175.328 -0.089 0.000 1.113 109 H CA 1.987 57.976 56.048 -0.099 0.000 1.169 109 H CB 0.373 30.098 29.762 -0.061 0.000 1.349 109 H HN 0.474 nan 8.280 nan 0.000 0.484 110 Q N 0.930 120.496 119.800 -0.390 0.000 2.348 110 Q HA 0.378 4.726 4.340 0.013 0.000 0.271 110 Q C -2.427 173.465 176.000 -0.180 0.000 1.067 110 Q CA -2.293 53.296 55.803 -0.356 0.000 0.839 110 Q CB 2.001 30.491 28.738 -0.412 0.000 1.354 110 Q HN 0.368 nan 8.270 nan 0.000 0.447 111 P HA 0.147 nan 4.420 nan 0.000 0.285 111 P C -0.248 177.028 177.300 -0.041 0.000 1.259 111 P CA -0.325 62.730 63.100 -0.074 0.000 0.794 111 P CB 0.938 32.607 31.700 -0.051 0.000 0.940 112 V N 3.060 122.967 119.914 -0.012 0.000 3.237 112 V HA 0.099 4.227 4.120 0.013 0.000 0.305 112 V C 0.869 176.974 176.094 0.017 0.000 1.096 112 V CA -0.395 61.911 62.300 0.009 0.000 1.130 112 V CB 0.538 32.383 31.823 0.035 0.000 1.048 112 V HN 0.280 nan 8.190 nan 0.000 0.484 113 V N 3.354 123.281 119.914 0.022 0.000 2.394 113 V HA 0.275 4.403 4.120 0.013 0.000 0.282 113 V C -0.133 175.984 176.094 0.039 0.000 1.031 113 V CA -0.607 61.709 62.300 0.026 0.000 0.881 113 V CB 1.364 33.198 31.823 0.019 0.000 0.982 113 V HN 0.570 nan 8.190 nan 0.000 0.451 114 L N 6.524 127.772 121.223 0.042 0.000 2.456 114 L HA 0.431 4.779 4.340 0.013 0.000 0.277 114 L C 0.697 177.591 176.870 0.040 0.000 1.124 114 L CA 0.877 55.746 54.840 0.048 0.000 0.880 114 L CB 0.374 42.464 42.059 0.051 0.000 1.192 114 L HN 0.977 nan 8.230 nan 0.000 0.463 115 T N -1.805 112.775 114.554 0.043 0.000 2.804 115 T HA 0.367 4.725 4.350 0.013 0.000 0.290 115 T C 0.689 175.396 174.700 0.012 0.000 1.099 115 T CA -0.750 61.374 62.100 0.041 0.000 1.011 115 T CB 1.048 69.960 68.868 0.074 0.000 1.291 115 T HN 0.297 nan 8.240 nan 0.000 0.523 116 D N 0.098 120.483 120.400 -0.024 0.000 2.172 116 D HA -0.132 4.516 4.640 0.013 0.000 0.196 116 D C 1.523 177.637 176.300 -0.309 0.000 0.999 116 D CA 1.684 55.568 54.000 -0.193 0.000 0.856 116 D CB -0.174 40.425 40.800 -0.336 0.000 0.934 116 D HN 0.665 nan 8.370 nan 0.000 0.453 117 H N -1.394 117.646 119.070 -0.050 0.000 2.551 117 H HA 0.263 4.830 4.556 0.020 0.000 0.271 117 H C -0.090 175.192 175.328 -0.077 0.000 0.984 117 H CA 0.047 56.047 56.048 -0.079 0.000 1.164 117 H CB 1.295 31.021 29.762 -0.060 0.000 1.437 117 H HN -0.090 nan 8.280 nan 0.000 0.550 118 V N 2.273 122.215 119.914 0.048 0.000 2.357 118 V HA 0.263 4.391 4.120 0.013 0.000 0.281 118 V C -0.385 175.736 176.094 0.045 0.000 1.015 118 V CA -0.553 61.774 62.300 0.045 0.000 0.827 118 V CB 2.070 33.933 31.823 0.067 0.000 1.018 118 V HN -0.068 nan 8.190 nan 0.000 0.432 119 V N 7.131 127.079 119.914 0.056 0.000 2.888 119 V HA 0.534 4.662 4.120 0.013 0.000 0.309 119 V C -2.419 173.850 176.094 0.292 0.000 1.114 119 V CA -1.867 60.514 62.300 0.134 0.000 0.940 119 V CB 3.321 35.206 31.823 0.103 0.000 1.021 119 V HN 0.615 nan 8.190 nan 0.000 0.426 120 P HA 0.368 nan 4.420 nan 0.000 0.275 120 P C -1.307 176.149 177.300 0.259 0.000 1.266 120 P CA -0.398 62.865 63.100 0.273 0.000 0.793 120 P CB 0.633 32.431 31.700 0.163 0.000 1.074 121 L N 0.587 121.823 121.223 0.022 0.000 2.386 121 L HA 0.405 4.753 4.340 0.013 0.000 0.271 121 L C -1.150 175.629 176.870 -0.152 0.000 0.993 121 L CA -0.659 53.965 54.840 -0.362 0.000 0.819 121 L CB 1.013 42.706 42.059 -0.609 0.000 1.294 121 L HN 0.427 nan 8.230 nan 0.000 0.414 122 C N 4.708 123.897 119.300 -0.184 0.000 2.576 122 C HA 0.387 4.855 4.460 0.013 0.000 0.401 122 C C 0.303 175.362 174.990 0.114 0.000 1.314 122 C CA -0.878 58.117 59.018 -0.038 0.000 1.855 122 C CB -0.512 27.152 27.740 -0.126 0.000 2.537 122 C HN 0.650 nan 8.230 nan 0.000 0.578 123 L N 7.954 129.260 121.223 0.138 0.000 2.278 123 L HA 0.463 4.811 4.340 0.013 0.000 0.287 123 L C -1.427 175.580 176.870 0.228 0.000 1.072 123 L CA -1.040 53.904 54.840 0.173 0.000 0.819 123 L CB 0.280 42.418 42.059 0.132 0.000 1.176 123 L HN 0.558 nan 8.230 nan 0.000 0.435 124 P HA 0.260 nan 4.420 nan 0.000 0.284 124 P C -1.038 176.380 177.300 0.195 0.000 1.292 124 P CA -0.664 62.611 63.100 0.292 0.000 0.800 124 P CB 0.916 32.790 31.700 0.290 0.000 1.188 125 E N -0.231 120.083 120.200 0.190 0.000 2.349 125 E HA 0.150 4.508 4.350 0.013 0.000 0.262 125 E C 1.316 177.982 176.600 0.110 0.000 1.088 125 E CA -0.572 55.906 56.400 0.129 0.000 0.899 125 E CB 1.039 30.797 29.700 0.097 0.000 1.044 125 E HN 0.352 nan 8.360 nan 0.000 0.420 126 R N 0.645 121.192 120.500 0.078 0.000 2.103 126 R HA -0.211 4.137 4.340 0.013 0.000 0.234 126 R C 2.444 178.749 176.300 0.009 0.000 1.132 126 R CA 2.759 58.886 56.100 0.044 0.000 0.925 126 R CB -0.669 29.654 30.300 0.039 0.000 0.842 126 R HN 0.827 nan 8.270 nan 0.000 0.430 127 T N -0.705 113.862 114.554 0.021 0.000 2.622 127 T HA -0.236 4.122 4.350 0.013 0.000 0.266 127 T C 1.001 175.701 174.700 0.000 0.000 1.047 127 T CA 0.899 63.001 62.100 0.004 0.000 1.159 127 T CB -0.803 68.076 68.868 0.019 0.000 0.863 127 T HN 0.226 nan 8.240 nan 0.000 0.422 128 F N 3.734 123.609 119.950 -0.125 0.000 2.607 128 F HA 0.415 4.950 4.527 0.013 0.000 0.374 128 F C -0.126 175.523 175.800 -0.253 0.000 1.104 128 F CA -0.418 57.463 58.000 -0.198 0.000 1.296 128 F CB -0.061 38.808 39.000 -0.218 0.000 1.085 128 F HN 0.311 nan 8.300 nan 0.000 0.584 135 F N 1.352 121.293 119.950 -0.015 0.000 2.375 135 F HA 0.680 5.215 4.527 0.013 0.000 0.333 135 F C 0.097 175.907 175.800 0.017 0.000 1.104 135 F CA 0.070 58.081 58.000 0.018 0.000 1.149 135 F CB 2.002 41.037 39.000 0.057 0.000 1.190 135 F HN -0.009 nan 8.300 nan 0.000 0.533 136 S N 1.808 117.615 115.700 0.177 0.000 2.579 136 S HA 0.615 5.093 4.470 0.013 0.000 0.272 136 S C -1.021 173.604 174.600 0.042 0.000 1.141 136 S CA -0.842 57.372 58.200 0.023 0.000 0.843 136 S CB 1.601 64.557 63.200 -0.408 0.000 1.122 136 S HN 0.378 nan 8.310 nan 0.000 0.468 137 L N 2.103 123.385 121.223 0.097 0.000 2.357 137 L HA 0.756 5.104 4.340 0.013 0.000 0.273 137 L C -0.437 176.485 176.870 0.086 0.000 1.080 137 L CA -0.884 54.024 54.840 0.113 0.000 0.803 137 L CB 1.304 43.437 42.059 0.122 0.000 1.174 137 L HN 0.517 nan 8.230 nan 0.000 0.443 138 V N -0.881 119.128 119.914 0.158 0.000 2.638 138 V HA 0.714 4.842 4.120 0.013 0.000 0.306 138 V C -0.268 175.907 176.094 0.135 0.000 1.052 138 V CA -0.404 62.033 62.300 0.228 0.000 0.885 138 V CB 1.552 33.613 31.823 0.395 0.000 0.999 138 V HN 0.763 nan 8.190 nan 0.000 0.424 139 S N 2.693 118.455 115.700 0.102 0.000 2.664 139 S HA 1.060 5.538 4.470 0.013 0.000 0.304 139 S C 0.250 174.820 174.600 -0.050 0.000 1.099 139 S CA -0.313 57.876 58.200 -0.019 0.000 1.003 139 S CB 1.626 64.794 63.200 -0.053 0.000 1.092 139 S HN 2.193 nan 8.310 nan 0.000 0.525 140 G N -0.407 108.262 108.800 -0.218 0.000 2.350 140 G HA2 0.274 4.242 3.960 0.013 0.000 0.305 140 G HA3 0.274 4.242 3.960 0.013 0.000 0.305 140 G C -1.249 173.523 174.900 -0.214 0.000 1.479 140 G CA -0.978 44.029 45.100 -0.156 0.000 0.949 140 G HN 0.654 nan 8.290 nan 0.000 0.651 141 W N 1.231 122.540 121.300 0.015 0.000 3.102 141 W HA 0.379 5.047 4.660 0.013 0.000 0.401 141 W C 1.182 177.699 176.519 -0.003 0.000 1.070 141 W CA -0.074 57.269 57.345 -0.002 0.000 1.921 141 W CB 0.938 30.387 29.460 -0.019 0.000 1.118 141 W HN 0.862 nan 8.180 nan 0.000 0.647 142 G N 1.040 109.951 108.800 0.185 0.000 2.570 142 G HA2 0.041 4.009 3.960 0.013 0.000 0.276 142 G HA3 0.041 4.009 3.960 0.013 0.000 0.276 142 G C 0.180 175.130 174.900 0.083 0.000 1.346 142 G CA -0.483 44.688 45.100 0.117 0.000 1.034 142 G HN 0.043 nan 8.290 nan 0.000 0.512 143 Q N -0.626 119.210 119.800 0.060 0.000 2.308 143 Q HA -0.002 4.346 4.340 0.013 0.000 0.313 143 Q C 1.033 177.057 176.000 0.039 0.000 1.075 143 Q CA 0.090 55.919 55.803 0.044 0.000 0.995 143 Q CB 0.724 29.483 28.738 0.034 0.000 1.107 143 Q HN 0.365 nan 8.270 nan 0.000 0.380 144 L N 3.131 124.374 121.223 0.033 0.000 2.599 144 L HA 0.132 4.480 4.340 0.013 0.000 0.230 144 L C 0.309 177.192 176.870 0.021 0.000 1.141 144 L CA 0.450 55.306 54.840 0.026 0.000 0.877 144 L CB 0.115 42.187 42.059 0.022 0.000 1.009 144 L HN 0.539 nan 8.230 nan 0.000 0.447 145 L N -2.013 119.223 121.223 0.022 0.000 2.940 145 L HA 0.264 4.612 4.340 0.013 0.000 0.270 145 L C -1.288 175.594 176.870 0.019 0.000 1.030 145 L CA -0.812 54.039 54.840 0.019 0.000 0.928 145 L CB 2.083 44.150 42.059 0.014 0.000 1.506 145 L HN -0.323 nan 8.230 nan 0.000 0.405 146 D N 1.671 122.081 120.400 0.017 0.000 2.348 146 D HA 0.495 5.143 4.640 0.013 0.000 0.253 146 D C -0.199 176.108 176.300 0.012 0.000 1.161 146 D CA 0.736 54.744 54.000 0.014 0.000 0.876 146 D CB 0.466 41.273 40.800 0.012 0.000 1.160 146 D HN 0.418 nan 8.370 nan 0.000 0.459 150 A N -0.398 122.431 122.820 0.014 0.000 2.425 150 A HA 0.665 4.993 4.320 0.013 0.000 0.242 150 A C 1.171 178.771 177.584 0.026 0.000 1.077 150 A CA 1.064 53.110 52.037 0.016 0.000 0.781 150 A CB -0.157 18.850 19.000 0.013 0.000 1.020 150 A HN 1.985 nan 8.150 nan 0.000 0.494 151 T N -1.222 113.351 114.554 0.031 0.000 2.867 151 T HA 0.698 5.056 4.350 0.013 0.000 0.286 151 T C 0.062 174.801 174.700 0.065 0.000 1.022 151 T CA -0.111 62.021 62.100 0.054 0.000 0.933 151 T CB 1.070 69.974 68.868 0.060 0.000 1.280 151 T HN 1.630 nan 8.240 nan 0.000 0.566 152 A N 0.303 123.193 122.820 0.115 0.000 2.318 152 A HA 0.667 4.995 4.320 0.013 0.000 0.324 152 A C 0.735 178.448 177.584 0.213 0.000 1.170 152 A CA -0.943 51.175 52.037 0.135 0.000 0.810 152 A CB 0.460 19.529 19.000 0.115 0.000 1.198 152 A HN 0.852 nan 8.150 nan 0.000 0.484 153 L N 0.825 122.119 121.223 0.118 0.000 2.599 153 L HA 0.182 4.530 4.340 0.013 0.000 0.230 153 L C 0.550 177.478 176.870 0.096 0.000 1.141 153 L CA 0.841 55.725 54.840 0.074 0.000 0.877 153 L CB -0.091 41.967 42.059 -0.001 0.000 1.009 153 L HN 0.731 nan 8.230 nan 0.000 0.447 154 E N -0.165 120.120 120.200 0.142 0.000 2.356 154 E HA 0.312 4.670 4.350 0.013 0.000 0.275 154 E C -1.384 175.191 176.600 -0.043 0.000 0.904 154 E CA -1.001 55.397 56.400 -0.004 0.000 0.757 154 E CB 2.787 32.427 29.700 -0.100 0.000 1.232 154 E HN -0.186 nan 8.360 nan 0.000 0.442 155 L N 2.736 123.847 121.223 -0.186 0.000 2.513 155 L HA 0.182 4.531 4.340 0.013 0.000 0.272 155 L C -0.905 175.774 176.870 -0.319 0.000 1.187 155 L CA 0.625 55.064 54.840 -0.668 0.000 0.895 155 L CB 0.168 41.845 42.059 -0.637 0.000 1.147 155 L HN 0.540 nan 8.230 nan 0.000 0.483 156 M N 5.619 125.017 119.600 -0.336 0.000 2.114 156 M HA 0.395 4.883 4.480 0.013 0.000 0.332 156 M C -0.796 175.423 176.300 -0.135 0.000 1.014 156 M CA -0.060 55.143 55.300 -0.162 0.000 0.956 156 M CB 1.467 34.008 32.600 -0.099 0.000 1.551 156 M HN 0.376 nan 8.290 nan 0.000 0.427 157 V N 5.424 125.284 119.914 -0.090 0.000 2.612 157 V HA 0.797 4.925 4.120 0.013 0.000 0.301 157 V C -1.318 174.780 176.094 0.007 0.000 1.046 157 V CA -0.676 61.596 62.300 -0.048 0.000 0.946 157 V CB 2.017 33.800 31.823 -0.067 0.000 1.003 157 V HN 0.821 nan 8.190 nan 0.000 0.459 158 L N 4.865 126.122 121.223 0.057 0.000 2.415 158 L HA 0.644 4.992 4.340 0.013 0.000 0.256 158 L C -0.818 176.144 176.870 0.153 0.000 1.010 158 L CA -0.314 54.585 54.840 0.098 0.000 0.826 158 L CB 2.486 44.623 42.059 0.129 0.000 1.405 158 L HN 0.596 nan 8.230 nan 0.000 0.410 159 N N 1.906 120.717 118.700 0.185 0.000 2.446 159 N HA 0.617 5.365 4.740 0.013 0.000 0.265 159 N C -1.488 174.301 175.510 0.465 0.000 0.975 159 N CA -0.098 53.111 53.050 0.265 0.000 0.928 159 N CB 1.820 40.401 38.487 0.156 0.000 1.160 159 N HN 0.484 nan 8.380 nan 0.000 0.495 160 V N 1.472 121.654 119.914 0.447 0.000 2.656 160 V HA 0.712 4.840 4.120 0.013 0.000 0.307 160 V C -2.615 173.595 176.094 0.193 0.000 1.051 160 V CA -2.258 60.292 62.300 0.418 0.000 0.893 160 V CB 2.319 34.339 31.823 0.328 0.000 0.999 160 V HN 0.418 nan 8.190 nan 0.000 0.426 161 P HA 0.351 nan 4.420 nan 0.000 0.280 161 P C -0.582 176.526 177.300 -0.320 0.000 1.244 161 P CA -0.339 62.448 63.100 -0.522 0.000 0.784 161 P CB 1.526 32.791 31.700 -0.726 0.000 0.913 162 R N 2.286 122.597 120.500 -0.314 0.000 2.649 162 R HA 0.544 4.892 4.340 0.013 0.000 0.270 162 R C -0.706 175.395 176.300 -0.331 0.000 1.105 162 R CA -0.305 55.615 56.100 -0.300 0.000 1.193 162 R CB 0.195 30.274 30.300 -0.369 0.000 1.120 162 R HN 0.365 nan 8.270 nan 0.000 0.561 163 L N 1.647 122.674 121.223 -0.326 0.000 2.505 163 L HA 0.368 4.716 4.340 0.013 0.000 0.259 163 L C -0.407 176.303 176.870 -0.267 0.000 0.952 163 L CA -0.371 54.278 54.840 -0.320 0.000 0.840 163 L CB 2.014 43.818 42.059 -0.426 0.000 1.358 163 L HN 0.635 nan 8.230 nan 0.000 0.409 164 M N 0.352 119.816 119.600 -0.226 0.000 2.198 164 M HA 0.182 4.670 4.480 0.013 0.000 0.315 164 M C 1.077 177.285 176.300 -0.154 0.000 1.134 164 M CA -0.058 55.135 55.300 -0.178 0.000 1.171 164 M CB 0.584 33.094 32.600 -0.150 0.000 1.413 164 M HN 0.716 nan 8.290 nan 0.000 0.467 165 T N -0.132 114.357 114.554 -0.108 0.000 2.867 165 T HA -0.153 4.205 4.350 0.013 0.000 0.268 165 T C 1.648 176.305 174.700 -0.071 0.000 1.057 165 T CA 1.294 63.346 62.100 -0.079 0.000 1.136 165 T CB -0.133 68.713 68.868 -0.037 0.000 0.874 165 T HN 0.620 nan 8.240 nan 0.000 0.466 166 Q N 0.555 120.314 119.800 -0.069 0.000 2.124 166 Q HA -0.172 4.176 4.340 0.013 0.000 0.202 166 Q C 1.618 177.582 176.000 -0.059 0.000 0.977 166 Q CA 1.524 57.296 55.803 -0.052 0.000 0.850 166 Q CB 0.017 28.725 28.738 -0.051 0.000 0.901 166 Q HN 0.470 nan 8.270 nan 0.000 0.429 167 D N -0.247 120.096 120.400 -0.096 0.000 2.123 167 D HA -0.145 4.503 4.640 0.013 0.000 0.200 167 D C 1.962 178.189 176.300 -0.123 0.000 0.976 167 D CA 0.812 54.748 54.000 -0.106 0.000 0.831 167 D CB -0.674 40.037 40.800 -0.149 0.000 0.974 167 D HN 0.318 nan 8.370 nan 0.000 0.469 168 c N 1.095 119.578 118.600 -0.195 0.000 2.413 168 c HA -0.074 4.505 4.570 0.013 0.000 0.276 168 c C 1.236 175.330 174.090 0.007 0.000 1.236 168 c CA 0.017 56.213 56.329 -0.222 0.000 1.735 168 c CB -1.062 41.314 42.510 -0.223 0.000 2.031 168 c HN 0.154 nan 8.230 nan 0.000 0.474 169 L N 2.457 123.683 121.223 0.005 0.000 2.453 169 L HA 0.272 4.620 4.340 0.013 0.000 0.272 169 L C -1.067 175.830 176.870 0.046 0.000 1.182 169 L CA -1.091 53.776 54.840 0.045 0.000 0.858 169 L CB -0.668 41.411 42.059 0.033 0.000 1.120 169 L HN 0.349 nan 8.230 nan 0.000 0.474 176 I N 1.569 122.292 120.570 0.256 0.000 2.337 176 I HA 0.201 4.379 4.170 0.013 0.000 0.285 176 I C 0.727 176.937 176.117 0.155 0.000 1.041 176 I CA -0.130 61.326 61.300 0.260 0.000 1.199 176 I CB 1.024 39.119 38.000 0.158 0.000 1.370 176 I HN 0.492 nan 8.210 nan 0.000 0.470 177 T N 0.955 115.609 114.554 0.166 0.000 2.824 177 T HA 0.273 4.631 4.350 0.013 0.000 0.277 177 T C 0.925 175.627 174.700 0.004 0.000 0.975 177 T CA -0.633 61.529 62.100 0.103 0.000 0.966 177 T CB 0.766 69.740 68.868 0.177 0.000 1.054 177 T HN 0.679 nan 8.240 nan 0.000 0.533 178 E N -0.724 119.388 120.200 -0.146 0.000 2.505 178 E HA -0.016 4.342 4.350 0.013 0.000 0.197 178 E C -0.072 176.170 176.600 -0.598 0.000 1.111 178 E CA 0.448 56.645 56.400 -0.339 0.000 0.887 178 E CB -0.522 28.923 29.700 -0.425 0.000 0.913 178 E HN 0.745 nan 8.360 nan 0.000 0.517 179 Y N 0.270 120.549 120.300 -0.035 0.000 2.481 179 Y HA 0.383 4.940 4.550 0.013 0.000 0.247 179 Y C 0.500 176.409 175.900 0.016 0.000 1.151 179 Y CA -0.220 57.839 58.100 -0.067 0.000 1.238 179 Y CB 0.403 38.735 38.460 -0.213 0.000 1.179 179 Y HN 0.031 nan 8.280 nan 0.000 0.524 180 M N -0.548 119.110 119.600 0.096 0.000 2.745 180 M HA 0.604 5.092 4.480 0.013 0.000 0.290 180 M C -1.544 174.799 176.300 0.071 0.000 1.262 180 M CA -1.090 54.237 55.300 0.046 0.000 0.795 180 M CB 2.934 35.605 32.600 0.119 0.000 1.758 180 M HN -0.081 nan 8.290 nan 0.000 0.461 181 F N -1.490 118.435 119.950 -0.042 0.000 2.703 181 F HA 0.755 5.290 4.527 0.013 0.000 0.308 181 F C -1.672 174.048 175.800 -0.133 0.000 1.126 181 F CA -1.652 56.278 58.000 -0.116 0.000 0.959 181 F CB 0.324 39.228 39.000 -0.161 0.000 1.297 181 F HN 0.638 nan 8.300 nan 0.000 0.441 182 c N 1.829 120.519 118.600 0.150 0.000 2.335 182 c HA 0.992 5.570 4.570 0.013 0.000 0.363 182 c C 0.197 174.313 174.090 0.042 0.000 1.198 182 c CA -0.003 56.345 56.329 0.032 0.000 2.279 182 c CB 0.758 43.166 42.510 -0.170 0.000 2.334 182 c HN 1.303 nan 8.230 nan 0.000 0.559 183 A N 0.572 123.423 122.820 0.051 0.000 2.483 183 A HA 0.508 4.836 4.320 0.013 0.000 0.298 183 A C -1.362 176.320 177.584 0.162 0.000 1.052 183 A CA -0.510 51.523 52.037 -0.006 0.000 0.978 183 A CB -0.311 18.609 19.000 -0.132 0.000 1.506 183 A HN 0.764 nan 8.150 nan 0.000 0.388 184 Y N 2.216 122.655 120.300 0.232 0.000 2.674 184 Y HA 0.199 4.757 4.550 0.014 0.000 0.354 184 Y C 1.770 177.646 175.900 -0.041 0.000 1.089 184 Y CA 0.719 58.898 58.100 0.131 0.000 1.444 184 Y CB 0.629 39.153 38.460 0.107 0.000 1.187 184 Y HN 0.809 nan 8.280 nan 0.000 0.523 185 S N -0.206 115.403 115.700 -0.152 0.000 2.660 185 S HA -0.129 4.349 4.470 0.013 0.000 0.223 185 S C 1.043 175.556 174.600 -0.145 0.000 0.963 185 S CA 0.540 58.493 58.200 -0.411 0.000 0.932 185 S CB -0.289 62.390 63.200 -0.869 0.000 0.775 185 S HN 0.769 nan 8.310 nan 0.000 0.531 186 D N 0.902 121.303 120.400 0.002 0.000 2.323 186 D HA 0.171 4.819 4.640 0.013 0.000 0.209 186 D C 1.154 177.467 176.300 0.023 0.000 0.973 186 D CA 0.630 54.644 54.000 0.024 0.000 0.874 186 D CB -0.989 39.855 40.800 0.074 0.000 0.930 186 D HN 0.669 nan 8.370 nan 0.000 0.521 187 G N 1.512 110.333 108.800 0.035 0.000 2.884 187 G HA2 -0.216 3.752 3.960 0.013 0.000 0.261 187 G HA3 -0.216 3.752 3.960 0.013 0.000 0.261 187 G C -0.237 174.682 174.900 0.032 0.000 1.025 187 G CA -0.430 44.689 45.100 0.032 0.000 1.228 187 G HN 0.283 nan 8.290 nan 0.000 0.558 188 K N 0.867 121.259 120.400 -0.013 0.000 2.455 188 K HA 0.395 4.723 4.320 0.013 0.000 0.269 188 K C 0.128 176.825 176.600 0.161 0.000 0.972 188 K CA 0.356 56.645 56.287 0.002 0.000 0.938 188 K CB 0.634 33.013 32.500 -0.203 0.000 0.931 188 K HN 0.587 nan 8.250 nan 0.000 0.507 189 D N -0.777 119.720 120.400 0.161 0.000 2.983 189 D HA 0.007 4.655 4.640 0.013 0.000 0.269 189 D C -1.146 175.245 176.300 0.151 0.000 1.121 189 D CA -0.274 53.841 54.000 0.191 0.000 0.724 189 D CB 0.868 41.748 40.800 0.134 0.000 1.381 189 D HN 0.492 nan 8.370 nan 0.000 0.442 190 S N -0.024 115.769 115.700 0.156 0.000 2.681 190 S HA 0.794 5.272 4.470 0.013 0.000 0.270 190 S C 0.218 174.847 174.600 0.048 0.000 1.209 190 S CA -0.410 57.851 58.200 0.101 0.000 0.988 190 S CB 1.656 64.908 63.200 0.087 0.000 1.006 190 S HN 0.696 nan 8.310 nan 0.000 0.558 191 c N 0.043 118.664 118.600 0.036 0.000 3.311 191 c HA 0.752 5.330 4.570 0.013 0.000 0.366 191 c C -1.139 172.971 174.090 0.033 0.000 1.694 191 c CA -0.755 55.592 56.329 0.030 0.000 1.244 191 c CB 1.273 43.806 42.510 0.038 0.000 2.038 191 c HN 1.210 nan 8.230 nan 0.000 0.436 192 K N 0.588 121.010 120.400 0.037 0.000 2.326 192 K HA 0.533 4.861 4.320 0.013 0.000 0.275 192 K C 0.595 177.228 176.600 0.055 0.000 1.018 192 K CA 1.130 57.447 56.287 0.049 0.000 0.962 192 K CB 0.282 32.807 32.500 0.042 0.000 0.953 192 K HN 1.819 nan 8.250 nan 0.000 0.475 193 G N 1.913 110.749 108.800 0.060 0.000 2.176 193 G HA2 -0.205 3.763 3.960 0.013 0.000 0.232 193 G HA3 -0.205 3.763 3.960 0.013 0.000 0.232 193 G C 0.360 175.316 174.900 0.093 0.000 0.986 193 G CA 0.275 45.413 45.100 0.063 0.000 0.643 193 G HN 0.701 nan 8.290 nan 0.000 0.522 194 D N 0.417 120.866 120.400 0.082 0.000 2.379 194 D HA 0.170 4.818 4.640 0.013 0.000 0.218 194 D C 1.508 177.857 176.300 0.081 0.000 1.006 194 D CA 0.774 54.827 54.000 0.089 0.000 0.893 194 D CB -0.015 40.824 40.800 0.065 0.000 1.019 194 D HN 0.311 nan 8.370 nan 0.000 0.503 195 S N -0.200 115.542 115.700 0.069 0.000 2.657 195 S HA 0.062 4.540 4.470 0.013 0.000 0.318 195 S C 1.528 176.151 174.600 0.038 0.000 1.244 195 S CA 1.158 59.398 58.200 0.067 0.000 1.024 195 S CB 0.193 63.436 63.200 0.071 0.000 0.714 195 S HN 0.532 nan 8.310 nan 0.000 0.478 196 G N 1.598 110.426 108.800 0.048 0.000 2.216 196 G HA2 -0.246 3.722 3.960 0.013 0.000 0.269 196 G HA3 -0.246 3.722 3.960 0.013 0.000 0.269 196 G C 0.454 175.425 174.900 0.118 0.000 0.981 196 G CA 0.476 45.616 45.100 0.066 0.000 0.658 196 G HN 1.229 nan 8.290 nan 0.000 0.539 197 G N -0.045 108.831 108.800 0.127 0.000 2.569 197 G HA2 0.531 4.499 3.960 0.013 0.000 0.249 197 G HA3 0.531 4.499 3.960 0.013 0.000 0.249 197 G C -2.239 172.785 174.900 0.206 0.000 1.216 197 G CA -0.647 44.551 45.100 0.164 0.000 0.845 197 G HN 0.234 nan 8.290 nan 0.000 0.568 198 P HA 0.108 nan 4.420 nan 0.000 0.282 198 P C -0.393 177.081 177.300 0.290 0.000 1.274 198 P CA -0.058 63.190 63.100 0.246 0.000 0.770 198 P CB 0.613 32.471 31.700 0.263 0.000 0.867 199 H N 3.706 122.915 119.070 0.232 0.000 2.638 199 H HA 0.478 5.042 4.556 0.013 0.000 0.242 199 H C -0.781 174.673 175.328 0.210 0.000 1.610 199 H CA -0.604 55.592 56.048 0.247 0.000 1.275 199 H CB -0.046 29.882 29.762 0.277 0.000 1.583 199 H HN 0.343 nan 8.280 nan 0.000 0.556 200 A N 3.709 126.586 122.820 0.095 0.000 2.363 200 A HA 0.392 4.720 4.320 0.013 0.000 0.270 200 A C 0.095 177.848 177.584 0.281 0.000 1.121 200 A CA -0.368 51.753 52.037 0.141 0.000 0.800 200 A CB 0.415 19.425 19.000 0.017 0.000 1.052 200 A HN 0.619 nan 8.150 nan 0.000 0.493 201 T N 2.246 116.990 114.554 0.317 0.000 2.771 201 T HA 0.351 4.710 4.350 0.013 0.000 0.281 201 T C -0.261 174.598 174.700 0.266 0.000 0.982 201 T CA -0.008 62.247 62.100 0.259 0.000 0.978 201 T CB 0.426 69.377 68.868 0.137 0.000 0.930 201 T HN 0.730 nan 8.240 nan 0.000 0.447 202 H N 1.925 120.872 119.070 -0.205 0.000 2.525 202 H HA 0.510 5.074 4.556 0.014 0.000 0.339 202 H C -1.395 173.858 175.328 -0.125 0.000 1.109 202 H CA -0.634 55.000 56.048 -0.691 0.000 1.352 202 H CB 0.649 29.608 29.762 -1.337 0.000 1.461 202 H HN 0.661 nan 8.280 nan 0.000 0.533 203 Y N 3.085 123.454 120.300 0.114 0.000 2.424 203 Y HA 0.132 4.689 4.550 0.013 0.000 0.323 203 Y C -0.449 175.531 175.900 0.133 0.000 1.174 203 Y CA -1.073 57.076 58.100 0.081 0.000 1.060 203 Y CB 0.825 39.381 38.460 0.161 0.000 1.314 203 Y HN 0.823 nan 8.280 nan 0.000 0.439 204 R N 4.123 124.335 120.500 -0.480 0.000 3.211 204 R HA -0.248 4.100 4.340 0.013 0.000 0.240 204 R C 0.991 177.273 176.300 -0.031 0.000 0.915 204 R CA 1.421 57.343 56.100 -0.297 0.000 0.621 204 R CB -1.826 28.273 30.300 -0.335 0.000 1.008 204 R HN 1.569 nan 8.270 nan 0.000 0.471 205 G N -1.574 107.228 108.800 0.003 0.000 2.179 205 G HA2 -0.315 3.653 3.960 0.013 0.000 0.260 205 G HA3 -0.315 3.653 3.960 0.013 0.000 0.260 205 G C 0.127 175.124 174.900 0.163 0.000 0.977 205 G CA 0.552 45.742 45.100 0.150 0.000 0.641 205 G HN 0.441 nan 8.290 nan 0.000 0.533 206 T N -0.333 114.303 114.554 0.137 0.000 2.886 206 T HA 0.529 4.887 4.350 0.013 0.000 0.292 206 T C -0.853 173.749 174.700 -0.164 0.000 1.012 206 T CA -0.480 61.610 62.100 -0.017 0.000 0.982 206 T CB 1.396 70.227 68.868 -0.062 0.000 1.018 206 T HN 0.319 nan 8.240 nan 0.000 0.451 207 W N 2.357 123.441 121.300 -0.359 0.000 2.390 207 W HA 0.640 5.309 4.660 0.016 0.000 0.312 207 W C -0.523 175.625 176.519 -0.619 0.000 1.123 207 W CA -0.506 56.608 57.345 -0.386 0.000 1.202 207 W CB 0.583 29.768 29.460 -0.459 0.000 1.251 207 W HN 0.610 nan 8.180 nan 0.000 0.511 208 Y N 1.416 121.788 120.300 0.119 0.000 2.686 208 Y HA 0.592 5.150 4.550 0.014 0.000 0.330 208 Y C -0.249 175.663 175.900 0.019 0.000 1.082 208 Y CA -1.527 56.607 58.100 0.058 0.000 1.158 208 Y CB 1.106 39.639 38.460 0.121 0.000 1.333 208 Y HN 0.081 nan 8.280 nan 0.000 0.519 209 L N 1.538 122.892 121.223 0.217 0.000 2.305 209 L HA 0.341 4.689 4.340 0.013 0.000 0.284 209 L C 0.174 177.180 176.870 0.226 0.000 1.013 209 L CA 0.046 54.988 54.840 0.170 0.000 0.819 209 L CB 1.519 43.651 42.059 0.121 0.000 1.227 209 L HN 1.044 nan 8.230 nan 0.000 0.417 210 T N -0.326 114.401 114.554 0.288 0.000 2.958 210 T HA 0.366 4.724 4.350 0.013 0.000 0.256 210 T C 0.474 175.443 174.700 0.448 0.000 0.983 210 T CA 0.239 62.525 62.100 0.309 0.000 0.924 210 T CB 0.904 69.924 68.868 0.254 0.000 1.136 210 T HN 0.625 nan 8.240 nan 0.000 0.506 211 G N 0.388 109.458 108.800 0.450 0.000 2.692 211 G HA2 0.678 4.646 3.960 0.013 0.000 0.291 211 G HA3 0.678 4.646 3.960 0.013 0.000 0.291 211 G C -2.101 172.965 174.900 0.277 0.000 1.423 211 G CA -0.886 44.384 45.100 0.282 0.000 0.843 211 G HN 0.311 nan 8.290 nan 0.000 0.486 212 I N 0.502 121.173 120.570 0.169 0.000 2.533 212 I HA 0.238 4.416 4.170 0.013 0.000 0.290 212 I C 0.107 176.249 176.117 0.042 0.000 1.056 212 I CA -0.962 60.426 61.300 0.147 0.000 1.057 212 I CB 2.602 40.655 38.000 0.088 0.000 1.240 212 I HN 0.231 nan 8.210 nan 0.000 0.423 213 V N 5.679 125.597 119.914 0.007 0.000 2.456 213 V HA -0.069 4.059 4.120 0.013 0.000 0.247 213 V C 1.153 177.158 176.094 -0.148 0.000 1.056 213 V CA 0.602 62.741 62.300 -0.267 0.000 1.203 213 V CB -0.506 31.223 31.823 -0.157 0.000 1.185 213 V HN 0.963 nan 8.190 nan 0.000 0.477 214 S N 5.867 121.443 115.700 -0.206 0.000 2.365 214 S HA 0.065 4.543 4.470 0.013 0.000 0.194 214 S C 0.838 175.428 174.600 -0.016 0.000 1.093 214 S CA 0.946 59.142 58.200 -0.007 0.000 1.224 214 S CB 0.152 63.388 63.200 0.061 0.000 0.961 214 S HN 0.862 nan 8.310 nan 0.000 0.412 215 W N 0.112 121.252 121.300 -0.268 0.000 3.229 215 W HA 0.646 5.313 4.660 0.013 0.000 0.594 215 W C 0.004 176.419 176.519 -0.172 0.000 1.525 215 W CA -0.122 57.076 57.345 -0.245 0.000 0.876 215 W CB -0.317 29.024 29.460 -0.199 0.000 3.046 215 W HN 0.952 nan 8.180 nan 0.000 0.703 216 G N 1.329 110.303 108.800 0.289 0.000 2.801 216 G HA2 0.130 4.098 3.960 0.013 0.000 0.648 216 G HA3 0.130 4.098 3.960 0.013 0.000 0.648 216 G C -1.132 173.845 174.900 0.127 0.000 1.415 216 G CA -0.367 44.742 45.100 0.014 0.000 0.887 216 G HN 0.818 nan 8.290 nan 0.000 0.627 220 c N 1.033 119.639 118.600 0.011 0.000 3.246 220 c HA 0.776 5.354 4.570 0.013 0.000 0.204 220 c C -0.108 174.002 174.090 0.034 0.000 1.879 220 c CA -0.172 56.173 56.329 0.027 0.000 1.318 220 c CB -0.861 41.665 42.510 0.026 0.000 2.288 220 c HN 0.836 nan 8.230 nan 0.000 0.530 221 T N 0.117 114.696 114.554 0.042 0.000 3.802 221 T HA 0.152 4.511 4.350 0.013 0.000 0.397 221 T C -0.532 174.203 174.700 0.059 0.000 1.404 221 T CA -0.487 61.647 62.100 0.057 0.000 1.151 221 T CB 1.131 70.032 68.868 0.055 0.000 1.329 221 T HN -0.058 nan 8.240 nan 0.000 0.474 222 V N 2.994 122.934 119.914 0.043 0.000 2.458 222 V HA 0.426 4.554 4.120 0.013 0.000 0.287 222 V C 1.546 177.620 176.094 -0.032 0.000 1.009 222 V CA 1.759 64.055 62.300 -0.006 0.000 1.091 222 V CB 0.218 32.044 31.823 0.005 0.000 0.960 222 V HN 1.419 nan 8.190 nan 0.000 0.476 223 G N 3.713 112.395 108.800 -0.195 0.000 2.179 223 G HA2 -0.150 3.818 3.960 0.013 0.000 0.220 223 G HA3 -0.150 3.818 3.960 0.013 0.000 0.220 223 G C -0.020 174.431 174.900 -0.748 0.000 0.990 223 G CA -0.167 44.695 45.100 -0.398 0.000 0.646 223 G HN 0.740 nan 8.290 nan 0.000 0.517 224 H N -1.077 117.793 119.070 -0.334 0.000 2.851 224 H HA 0.648 5.212 4.556 0.013 0.000 0.372 224 H C -0.786 174.248 175.328 -0.490 0.000 1.158 224 H CA -0.609 55.250 56.048 -0.315 0.000 1.159 224 H CB 1.576 31.280 29.762 -0.096 0.000 1.757 224 H HN 0.084 nan 8.280 nan 0.000 0.546 225 F N -0.478 119.530 119.950 0.096 0.000 2.557 225 F HA 0.478 5.013 4.527 0.013 0.000 0.336 225 F C 1.243 177.046 175.800 0.005 0.000 1.058 225 F CA -0.948 57.081 58.000 0.049 0.000 0.988 225 F CB 1.088 40.090 39.000 0.004 0.000 1.275 225 F HN 0.535 nan 8.300 nan 0.000 0.488 226 G N 0.765 109.728 108.800 0.271 0.000 2.355 226 G HA2 0.481 4.449 3.960 0.013 0.000 0.276 226 G HA3 0.481 4.449 3.960 0.013 0.000 0.276 226 G C -0.987 173.941 174.900 0.047 0.000 1.198 226 G CA -0.376 44.794 45.100 0.117 0.000 0.876 226 G HN 0.425 nan 8.290 nan 0.000 0.478 227 V N 2.822 122.492 119.914 -0.406 0.000 2.509 227 V HA 0.439 4.567 4.120 0.013 0.000 0.284 227 V C -0.440 175.343 176.094 -0.518 0.000 1.047 227 V CA -0.385 61.561 62.300 -0.589 0.000 0.952 227 V CB 0.627 31.520 31.823 -1.549 0.000 0.988 227 V HN 0.634 nan 8.190 nan 0.000 0.469 228 Y N 0.790 120.689 120.300 -0.669 0.000 2.693 228 Y HA 0.586 5.143 4.550 0.013 0.000 0.331 228 Y C 0.560 176.037 175.900 -0.705 0.000 1.092 228 Y CA -1.087 56.563 58.100 -0.749 0.000 1.131 228 Y CB 1.705 39.453 38.460 -1.187 0.000 1.318 228 Y HN 0.479 nan 8.280 nan 0.000 0.510 229 T N 1.662 116.018 114.554 -0.330 0.000 2.829 229 T HA 0.374 4.732 4.350 0.013 0.000 0.282 229 T C -0.141 174.537 174.700 -0.037 0.000 0.990 229 T CA -0.894 61.138 62.100 -0.113 0.000 1.028 229 T CB 0.458 69.343 68.868 0.029 0.000 0.951 229 T HN 0.289 nan 8.240 nan 0.000 0.460 230 R N 2.787 123.375 120.500 0.146 0.000 2.609 230 R HA 0.139 4.488 4.340 0.013 0.000 0.271 230 R C 0.984 177.466 176.300 0.303 0.000 1.403 230 R CA -0.177 56.090 56.100 0.278 0.000 1.138 230 R CB -0.200 30.207 30.300 0.179 0.000 1.142 230 R HN 0.439 nan 8.270 nan 0.000 0.559 231 V N 1.288 121.392 119.914 0.316 0.000 2.982 231 V HA -0.233 3.895 4.120 0.013 0.000 0.265 231 V C 2.189 178.444 176.094 0.269 0.000 1.122 231 V CA 2.198 64.698 62.300 0.334 0.000 1.143 231 V CB -0.360 31.626 31.823 0.272 0.000 0.726 231 V HN 0.713 nan 8.190 nan 0.000 0.507 232 S N -0.726 115.082 115.700 0.180 0.000 2.561 232 S HA -0.070 4.408 4.470 0.013 0.000 0.225 232 S C 1.557 176.194 174.600 0.062 0.000 0.977 232 S CA 0.464 58.725 58.200 0.101 0.000 0.926 232 S CB -0.112 63.106 63.200 0.030 0.000 0.769 232 S HN 0.677 nan 8.310 nan 0.000 0.533 233 Q N -0.549 119.255 119.800 0.008 0.000 2.282 233 Q HA 0.191 4.539 4.340 0.013 0.000 0.206 233 Q C -0.201 175.716 176.000 -0.139 0.000 0.878 233 Q CA 0.314 56.050 55.803 -0.113 0.000 0.944 233 Q CB 0.213 28.801 28.738 -0.249 0.000 1.100 233 Q HN 0.775 nan 8.270 nan 0.000 0.509 234 Y N -0.791 119.657 120.300 0.246 0.000 2.682 234 Y HA 0.161 4.719 4.550 0.014 0.000 0.251 234 Y C 1.553 177.652 175.900 0.331 0.000 1.172 234 Y CA -0.472 57.795 58.100 0.278 0.000 1.186 234 Y CB 0.581 39.101 38.460 0.101 0.000 1.216 234 Y HN -0.005 nan 8.280 nan 0.000 0.540 235 I N -0.042 120.733 120.570 0.341 0.000 2.202 235 I HA -0.189 3.989 4.170 0.013 0.000 0.242 235 I C 1.869 178.134 176.117 0.247 0.000 1.091 235 I CA 1.388 62.845 61.300 0.262 0.000 1.368 235 I CB -0.775 37.329 38.000 0.174 0.000 1.058 235 I HN 0.196 nan 8.210 nan 0.000 0.410 236 E N -0.142 120.202 120.200 0.240 0.000 2.077 236 E HA -0.242 4.116 4.350 0.013 0.000 0.193 236 E C 1.806 178.563 176.600 0.262 0.000 0.989 236 E CA 1.236 57.752 56.400 0.194 0.000 0.800 236 E CB -0.433 29.356 29.700 0.148 0.000 0.746 236 E HN 0.528 nan 8.360 nan 0.000 0.452 237 W N 0.874 122.277 121.300 0.171 0.000 2.338 237 W HA -0.185 4.483 4.660 0.013 0.000 0.325 237 W C 1.725 178.303 176.519 0.098 0.000 1.206 237 W CA 1.700 59.160 57.345 0.192 0.000 1.257 237 W CB -0.719 28.986 29.460 0.409 0.000 1.184 237 W HN 0.023 nan 8.180 nan 0.000 0.456 238 L N 0.657 122.160 121.223 0.466 0.000 2.151 238 L HA -0.366 3.982 4.340 0.013 0.000 0.215 238 L C 2.591 179.386 176.870 -0.125 0.000 1.084 238 L CA 1.907 56.797 54.840 0.084 0.000 0.764 238 L CB -0.932 41.267 42.059 0.234 0.000 0.891 238 L HN 0.290 nan 8.230 nan 0.000 0.435 239 Q N -0.787 118.999 119.800 -0.023 0.000 2.163 239 Q HA -0.184 4.164 4.340 0.013 0.000 0.198 239 Q C 2.183 178.103 176.000 -0.133 0.000 0.954 239 Q CA 0.940 56.692 55.803 -0.084 0.000 0.851 239 Q CB 0.099 28.838 28.738 0.001 0.000 0.928 239 Q HN 0.248 nan 8.270 nan 0.000 0.459 240 K N 0.925 121.271 120.400 -0.091 0.000 2.025 240 K HA -0.097 4.231 4.320 0.013 0.000 0.207 240 K C 1.748 178.226 176.600 -0.203 0.000 1.049 240 K CA 1.104 57.330 56.287 -0.102 0.000 0.933 240 K CB -0.192 32.285 32.500 -0.038 0.000 0.714 240 K HN 0.069 nan 8.250 nan 0.000 0.438 241 L N 0.426 121.444 121.223 -0.340 0.000 2.291 241 L HA 0.006 4.354 4.340 0.013 0.000 0.214 241 L C 2.087 178.624 176.870 -0.554 0.000 1.120 241 L CA 1.320 55.891 54.840 -0.447 0.000 0.799 241 L CB -0.721 40.916 42.059 -0.705 0.000 0.925 241 L HN 0.375 nan 8.230 nan 0.000 0.446 242 M N -1.294 117.883 119.600 -0.704 0.000 2.558 242 M HA -0.047 4.441 4.480 0.013 0.000 0.255 242 M C 1.856 177.909 176.300 -0.412 0.000 1.113 242 M CA 0.835 55.465 55.300 -1.116 0.000 1.097 242 M CB -0.032 31.844 32.600 -1.206 0.000 1.426 242 M HN 0.110 nan 8.290 nan 0.000 0.488 243 R N 0.067 120.425 120.500 -0.236 0.000 2.300 243 R HA 0.084 4.432 4.340 0.013 0.000 0.199 243 R C 0.886 177.170 176.300 -0.026 0.000 0.920 243 R CA 0.058 56.110 56.100 -0.081 0.000 1.046 243 R CB 0.092 30.351 30.300 -0.068 0.000 0.984 243 R HN 0.292 nan 8.270 nan 0.000 0.493 244 S N 0.933 116.605 115.700 -0.047 0.000 2.572 244 S HA 0.048 4.526 4.470 0.013 0.000 0.279 244 S C 0.035 174.678 174.600 0.071 0.000 1.341 244 S CA -0.625 57.575 58.200 0.001 0.000 1.043 244 S CB 1.290 64.472 63.200 -0.029 0.000 0.887 244 S HN -0.049 nan 8.310 nan 0.000 0.516 245 E N 2.662 122.890 120.200 0.046 0.000 2.289 245 E HA 0.409 4.768 4.350 0.013 0.000 0.278 245 E C -2.283 174.346 176.600 0.049 0.000 1.032 245 E CA -1.907 54.523 56.400 0.050 0.000 0.854 245 E CB 0.237 29.953 29.700 0.028 0.000 1.046 245 E HN 0.521 nan 8.360 nan 0.000 0.409 246 P HA -0.066 nan 4.420 nan 0.000 0.263 246 P C -0.821 176.485 177.300 0.008 0.000 1.168 246 P CA 0.659 63.778 63.100 0.031 0.000 0.759 246 P CB 0.451 32.159 31.700 0.012 0.000 0.782 247 R N 4.152 124.649 120.500 -0.004 0.000 2.599 247 R HA 0.390 4.738 4.340 0.013 0.000 0.295 247 R C -1.709 174.567 176.300 -0.040 0.000 0.963 247 R CA -1.729 54.358 56.100 -0.020 0.000 0.883 247 R CB 1.122 31.409 30.300 -0.021 0.000 1.171 247 R HN 0.377 nan 8.270 nan 0.000 0.450 248 P HA -0.326 nan 4.420 nan 0.000 0.271 248 P C 0.360 177.619 177.300 -0.068 0.000 1.272 248 P CA 1.227 64.297 63.100 -0.051 0.000 1.296 248 P CB -0.269 31.398 31.700 -0.054 0.000 0.698 249 G N -1.863 106.884 108.800 -0.088 0.000 2.680 249 G HA2 0.100 4.068 3.960 0.013 0.000 0.274 249 G HA3 0.100 4.068 3.960 0.013 0.000 0.274 249 G C 1.334 176.151 174.900 -0.139 0.000 1.292 249 G CA 0.149 45.181 45.100 -0.113 0.000 1.007 249 G HN 0.333 nan 8.290 nan 0.000 0.578 250 V N -0.253 119.565 119.914 -0.160 0.000 2.323 250 V HA -0.025 4.103 4.120 0.013 0.000 0.244 250 V C 1.341 177.257 176.094 -0.295 0.000 1.041 250 V CA 0.962 63.175 62.300 -0.145 0.000 1.025 250 V CB -0.658 31.181 31.823 0.026 0.000 0.656 250 V HN 0.420 nan 8.190 nan 0.000 0.451 251 L N 1.066 121.931 121.223 -0.596 0.000 2.305 251 L HA 0.567 4.915 4.340 0.013 0.000 0.281 251 L C -0.711 175.947 176.870 -0.353 0.000 1.085 251 L CA -0.114 54.328 54.840 -0.662 0.000 0.813 251 L CB 1.259 42.622 42.059 -1.159 0.000 1.157 251 L HN 0.185 nan 8.230 nan 0.000 0.436 252 L N 5.281 126.374 121.223 -0.216 0.000 2.410 252 L HA 0.576 4.924 4.340 0.013 0.000 0.270 252 L C -0.904 175.935 176.870 -0.052 0.000 0.983 252 L CA -0.395 54.377 54.840 -0.113 0.000 0.822 252 L CB 1.727 43.742 42.059 -0.073 0.000 1.285 252 L HN 0.647 nan 8.230 nan 0.000 0.409 253 R N 3.952 124.443 120.500 -0.015 0.000 2.247 253 R HA 0.760 5.108 4.340 0.013 0.000 0.329 253 R C -0.528 175.835 176.300 0.104 0.000 1.014 253 R CA -0.326 55.808 56.100 0.057 0.000 0.907 253 R CB 1.203 31.529 30.300 0.043 0.000 1.146 253 R HN 0.872 nan 8.270 nan 0.000 0.499 254 A N 5.257 128.192 122.820 0.193 0.000 2.354 254 A HA 0.475 4.803 4.320 0.013 0.000 0.269 254 A C -2.270 175.538 177.584 0.374 0.000 1.109 254 A CA -1.601 50.592 52.037 0.260 0.000 0.800 254 A CB 0.382 19.522 19.000 0.233 0.000 1.045 254 A HN 0.398 nan 8.150 nan 0.000 0.489 255 P HA 0.451 nan 4.420 nan 0.000 0.278 255 P C -1.045 176.486 177.300 0.385 0.000 1.238 255 P CA 0.132 63.386 63.100 0.256 0.000 0.794 255 P CB 0.427 32.216 31.700 0.148 0.000 0.955 256 F N 3.496 123.475 119.950 0.048 0.000 2.581 256 F HA 0.497 5.032 4.527 0.014 0.000 0.311 256 F C -2.194 173.559 175.800 -0.079 0.000 1.113 256 F CA -2.298 55.662 58.000 -0.066 0.000 0.935 256 F CB 1.233 40.050 39.000 -0.304 0.000 1.232 256 F HN 0.283 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.492 63.100 -1.014 0.000 0.800 257 P CB 0.000 31.377 31.700 -0.539 0.000 0.726