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 3q7n_1_A DATA FIRST_RESID 29 DATA SEQUENCE VVKXSPLPTV ENQFTPTTAW STSVGSGIGN FYSNLHPALA DNVVYAADRA DATA SEQUENCE GLVKALNADD GKEIWSVSLA EKDGWFSKEP ALLSGGVTVS GGHVYIGSEK DATA SEQUENCE AQVYALNTSD GTVAWQTKVA GEALSRPVVS DGLVLIHTSN GQLQALNEAD DATA SEQUENCE GAVKWTVNLD XPSLSLRGES APTTAFGAAV VGGDNGRVSA VLXEQGQXIW DATA SEQUENCE QQRISQAXXX XXXXXXSDVD TTPVVVNGVV FALAYNGNLT ALDLRSGQIX DATA SEQUENCE WKRELGSVND FIVDGNRIYL VDQNDRVXAL TIDGGVTLWT QSDLLHRLLT DATA SEQUENCE SPVLYNGNLV VGDSEGYLHW INVEDGRFVA QQKVDSSGFQ TEPVAADGKL DATA SEQUENCE LIQAKDGTVY SITR 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.057 176.094 -0.062 0.000 1.182 29 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 29 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 30 V N 4.734 124.579 119.914 -0.116 0.000 2.521 30 V HA 0.208 3.984 4.120 -0.573 0.000 0.286 30 V C 1.012 177.032 176.094 -0.123 0.000 1.034 30 V CA -0.304 61.873 62.300 -0.205 0.000 1.045 30 V CB 0.718 32.220 31.823 -0.535 0.000 0.974 30 V HN 0.957 nan 8.190 nan 0.000 0.480 34 P HA 0.256 nan 4.420 nan 0.000 0.271 34 P C -0.559 176.694 177.300 -0.078 0.000 1.233 34 P CA -0.640 62.439 63.100 -0.035 0.000 0.789 34 P CB 0.283 31.968 31.700 -0.026 0.000 0.951 35 L N 3.593 124.741 121.223 -0.125 0.000 2.534 35 L HA 0.171 4.167 4.340 -0.573 0.000 0.271 35 L C -1.948 174.819 176.870 -0.173 0.000 1.178 35 L CA -1.294 53.415 54.840 -0.217 0.000 0.907 35 L CB -0.851 41.015 42.059 -0.321 0.000 1.164 35 L HN 0.282 nan 8.230 nan 0.000 0.482 36 P HA 0.093 nan 4.420 nan 0.000 0.269 36 P C -0.817 176.389 177.300 -0.156 0.000 1.209 36 P CA -0.352 62.653 63.100 -0.158 0.000 0.776 36 P CB 0.294 31.847 31.700 -0.245 0.000 0.876 37 T N 0.103 114.606 114.554 -0.084 0.000 2.749 37 T HA 0.398 4.404 4.350 -0.573 0.000 0.295 37 T C -0.240 174.427 174.700 -0.055 0.000 0.936 37 T CA -0.466 61.593 62.100 -0.070 0.000 1.060 37 T CB -0.139 68.705 68.868 -0.040 0.000 0.904 37 T HN 0.117 nan 8.240 nan 0.000 0.500 38 V N 5.294 125.161 119.914 -0.078 0.000 2.540 38 V HA 0.402 4.178 4.120 -0.573 0.000 0.302 38 V C 0.234 176.294 176.094 -0.056 0.000 1.035 38 V CA -1.080 61.188 62.300 -0.053 0.000 0.873 38 V CB 1.738 33.499 31.823 -0.103 0.000 0.992 38 V HN 1.032 nan 8.190 nan 0.000 0.428 39 E N 3.516 123.695 120.200 -0.035 0.000 1.996 39 E HA 0.239 4.245 4.350 -0.573 0.000 0.280 39 E C -0.420 176.128 176.600 -0.087 0.000 1.092 39 E CA -0.677 55.692 56.400 -0.052 0.000 0.862 39 E CB 0.277 29.958 29.700 -0.031 0.000 1.066 39 E HN 0.553 nan 8.360 nan 0.000 0.396 40 N N 3.734 122.352 118.700 -0.136 0.000 2.411 40 N HA -0.067 4.329 4.740 -0.573 0.000 0.265 40 N C 0.574 175.960 175.510 -0.207 0.000 1.266 40 N CA 0.101 53.005 53.050 -0.244 0.000 0.889 40 N CB 0.819 39.141 38.487 -0.276 0.000 1.069 40 N HN 0.561 nan 8.380 nan 0.000 0.476 41 Q N 1.358 121.006 119.800 -0.255 0.000 2.389 41 Q HA 0.099 4.095 4.340 -0.573 0.000 0.204 41 Q C -0.029 176.012 176.000 0.067 0.000 0.944 41 Q CA 0.803 56.577 55.803 -0.050 0.000 0.908 41 Q CB -0.009 28.779 28.738 0.084 0.000 1.002 41 Q HN 0.693 nan 8.270 nan 0.000 0.493 42 F N -3.626 116.242 119.950 -0.136 0.000 2.779 42 F HA 0.553 5.067 4.527 -0.022 0.000 0.316 42 F C -0.812 174.864 175.800 -0.207 0.000 1.164 42 F CA -1.283 56.619 58.000 -0.162 0.000 0.924 42 F CB 1.003 39.889 39.000 -0.191 0.000 1.348 42 F HN -0.447 nan 8.300 nan 0.000 0.467 43 T N 2.645 117.188 114.554 -0.019 0.000 3.053 43 T HA 0.403 4.409 4.350 -0.573 0.000 0.363 43 T C -2.801 171.855 174.700 -0.072 0.000 1.239 43 T CA -1.117 60.910 62.100 -0.122 0.000 1.071 43 T CB 0.596 69.421 68.868 -0.070 0.000 1.089 43 T HN 0.376 nan 8.240 nan 0.000 0.527 44 P HA 0.373 nan 4.420 nan 0.000 0.275 44 P C -0.212 177.073 177.300 -0.025 0.000 1.228 44 P CA -0.197 62.842 63.100 -0.102 0.000 0.786 44 P CB 0.996 32.513 31.700 -0.305 0.000 0.927 45 T N -1.744 112.827 114.554 0.028 0.000 2.716 45 T HA 0.479 4.485 4.350 -0.573 0.000 0.286 45 T C -0.412 174.312 174.700 0.040 0.000 1.052 45 T CA -0.679 61.437 62.100 0.026 0.000 1.024 45 T CB 0.715 69.596 68.868 0.022 0.000 1.349 45 T HN 0.208 nan 8.240 nan 0.000 0.525 46 T N 1.279 115.855 114.554 0.036 0.000 2.749 46 T HA 0.593 4.599 4.350 -0.573 0.000 0.287 46 T C 1.409 176.134 174.700 0.041 0.000 0.970 46 T CA -0.170 61.956 62.100 0.043 0.000 0.980 46 T CB 1.128 70.059 68.868 0.104 0.000 0.924 46 T HN 0.836 nan 8.240 nan 0.000 0.456 47 A N 4.573 127.381 122.820 -0.021 0.000 1.854 47 A HA 0.198 4.174 4.320 -0.573 0.000 0.214 47 A C 0.633 178.315 177.584 0.163 0.000 1.192 47 A CA 0.540 52.596 52.037 0.032 0.000 0.611 47 A CB 0.025 19.007 19.000 -0.030 0.000 0.832 47 A HN 0.903 nan 8.150 nan 0.000 0.442 48 W N -2.338 118.992 121.300 0.050 0.000 3.153 48 W HA 0.573 4.896 4.660 -0.562 0.000 0.316 48 W C -1.198 175.301 176.519 -0.034 0.000 1.255 48 W CA -0.253 57.095 57.345 0.004 0.000 1.192 48 W CB 0.415 29.856 29.460 -0.032 0.000 1.400 48 W HN 0.444 nan 8.180 nan 0.000 0.568 49 S N 0.777 116.653 115.700 0.293 0.000 2.549 49 S HA 0.840 4.966 4.470 -0.573 0.000 0.280 49 S C -1.202 173.450 174.600 0.087 0.000 1.109 49 S CA -0.530 57.645 58.200 -0.042 0.000 0.905 49 S CB 2.516 65.429 63.200 -0.478 0.000 1.081 49 S HN 0.470 nan 8.310 nan 0.000 0.477 50 T N 2.077 116.649 114.554 0.031 0.000 2.971 50 T HA 0.514 4.520 4.350 -0.573 0.000 0.304 50 T C -0.416 174.248 174.700 -0.060 0.000 1.038 50 T CA -0.608 61.488 62.100 -0.007 0.000 1.007 50 T CB 1.679 70.541 68.868 -0.010 0.000 1.055 50 T HN 0.685 nan 8.240 nan 0.000 0.451 51 S N 1.638 117.300 115.700 -0.063 0.000 2.572 51 S HA 0.380 4.506 4.470 -0.573 0.000 0.279 51 S C 0.103 174.679 174.600 -0.041 0.000 1.341 51 S CA -0.617 57.553 58.200 -0.050 0.000 1.043 51 S CB 0.511 63.688 63.200 -0.038 0.000 0.887 51 S HN 0.534 nan 8.310 nan 0.000 0.516 52 V N 2.913 122.812 119.914 -0.026 0.000 2.380 52 V HA 0.553 4.329 4.120 -0.573 0.000 0.268 52 V C 0.916 177.002 176.094 -0.012 0.000 1.008 52 V CA 0.054 62.340 62.300 -0.023 0.000 0.823 52 V CB -0.120 31.693 31.823 -0.018 0.000 1.053 52 V HN 1.236 nan 8.190 nan 0.000 0.446 53 G N 4.544 113.336 108.800 -0.014 0.000 2.611 53 G HA2 -0.312 3.304 3.960 -0.573 0.000 0.301 53 G HA3 -0.312 3.304 3.960 -0.573 0.000 0.301 53 G C 0.859 175.759 174.900 0.000 0.000 1.233 53 G CA 0.764 45.859 45.100 -0.008 0.000 0.993 53 G HN 1.526 nan 8.290 nan 0.000 0.553 54 S N 0.585 116.289 115.700 0.007 0.000 2.593 54 S HA 0.532 4.658 4.470 -0.573 0.000 0.236 54 S C 1.803 176.422 174.600 0.032 0.000 0.991 54 S CA 0.844 59.056 58.200 0.019 0.000 0.963 54 S CB 0.252 63.466 63.200 0.024 0.000 0.865 54 S HN 2.782 nan 8.310 nan 0.000 0.488 55 G N 3.543 112.359 108.800 0.027 0.000 2.550 55 G HA2 -0.335 3.281 3.960 -0.573 0.000 0.277 55 G HA3 -0.335 3.281 3.960 -0.573 0.000 0.277 55 G C 0.521 175.450 174.900 0.050 0.000 1.190 55 G CA 0.323 45.446 45.100 0.038 0.000 0.971 55 G HN 1.177 nan 8.290 nan 0.000 0.559 56 I N -0.619 119.994 120.570 0.072 0.000 4.018 56 I HA 0.541 4.367 4.170 -0.573 0.000 0.337 56 I C 1.629 177.866 176.117 0.199 0.000 1.327 56 I CA 0.798 62.163 61.300 0.109 0.000 1.100 56 I CB -0.162 37.887 38.000 0.081 0.000 1.025 56 I HN 2.088 nan 8.210 nan 0.000 0.396 57 G N 3.306 112.191 108.800 0.142 0.000 2.622 57 G HA2 -0.372 3.244 3.960 -0.573 0.000 0.307 57 G HA3 -0.372 3.244 3.960 -0.573 0.000 0.307 57 G C 0.481 175.430 174.900 0.082 0.000 1.226 57 G CA 0.759 45.937 45.100 0.130 0.000 0.997 57 G HN 0.487 nan 8.290 nan 0.000 0.551 58 N N 0.539 119.238 118.700 -0.001 0.000 2.236 58 N HA 0.223 4.619 4.740 -0.573 0.000 0.196 58 N C 0.233 175.666 175.510 -0.129 0.000 1.114 58 N CA 0.136 53.126 53.050 -0.101 0.000 0.859 58 N CB 0.214 38.588 38.487 -0.188 0.000 0.982 58 N HN 0.315 nan 8.380 nan 0.000 0.493 59 F N 0.553 120.534 119.950 0.052 0.000 2.410 59 F HA 0.138 4.321 4.527 -0.574 0.000 0.334 59 F C 0.895 176.755 175.800 0.100 0.000 1.134 59 F CA -0.779 57.268 58.000 0.079 0.000 1.227 59 F CB 0.292 39.328 39.000 0.060 0.000 1.194 59 F HN -0.004 nan 8.300 nan 0.000 0.571 60 Y N 1.712 122.147 120.300 0.224 0.000 2.411 60 Y HA 0.389 4.595 4.550 -0.573 0.000 0.333 60 Y C 0.179 176.171 175.900 0.154 0.000 1.186 60 Y CA 0.246 58.438 58.100 0.152 0.000 1.381 60 Y CB 0.752 39.281 38.460 0.115 0.000 1.273 60 Y HN 0.562 nan 8.280 nan 0.000 0.546 61 S N 3.134 118.432 115.700 -0.671 0.000 2.552 61 S HA 0.329 4.455 4.470 -0.573 0.000 0.272 61 S C -0.890 173.448 174.600 -0.436 0.000 1.150 61 S CA -0.790 57.207 58.200 -0.338 0.000 0.849 61 S CB 0.907 64.044 63.200 -0.104 0.000 1.113 61 S HN 0.823 nan 8.310 nan 0.000 0.458 62 N N 1.101 119.720 118.700 -0.136 0.000 2.205 62 N HA 0.238 4.634 4.740 -0.573 0.000 0.201 62 N C -0.503 175.099 175.510 0.152 0.000 1.128 62 N CA -0.321 52.728 53.050 -0.002 0.000 0.867 62 N CB 0.346 38.888 38.487 0.091 0.000 0.996 62 N HN 0.362 nan 8.380 nan 0.000 0.503 63 L N 2.326 123.587 121.223 0.062 0.000 2.513 63 L HA 0.092 4.088 4.340 -0.573 0.000 0.272 63 L C -0.048 176.881 176.870 0.098 0.000 1.187 63 L CA 0.564 55.426 54.840 0.036 0.000 0.895 63 L CB -0.525 41.531 42.059 -0.005 0.000 1.147 63 L HN 0.347 nan 8.230 nan 0.000 0.483 64 H N 2.408 121.481 119.070 0.005 0.000 2.990 64 H HA 0.735 4.947 4.556 -0.573 0.000 0.336 64 H C -2.891 172.449 175.328 0.020 0.000 1.306 64 H CA -2.222 53.830 56.048 0.005 0.000 1.118 64 H CB 0.763 30.520 29.762 -0.009 0.000 1.856 64 H HN 0.290 nan 8.280 nan 0.000 0.538 65 P HA 0.464 nan 4.420 nan 0.000 0.276 65 P C -0.950 176.399 177.300 0.082 0.000 1.244 65 P CA -0.387 62.743 63.100 0.050 0.000 0.801 65 P CB 1.116 32.854 31.700 0.064 0.000 1.006 66 A N 1.488 124.365 122.820 0.095 0.000 2.423 66 A HA 0.788 4.764 4.320 -0.573 0.000 0.304 66 A C -1.628 176.065 177.584 0.181 0.000 1.104 66 A CA -0.581 51.539 52.037 0.139 0.000 0.757 66 A CB 0.959 20.034 19.000 0.125 0.000 1.313 66 A HN 0.516 nan 8.150 nan 0.000 0.423 67 L N 0.837 122.158 121.223 0.163 0.000 2.409 67 L HA 0.864 4.860 4.340 -0.573 0.000 0.272 67 L C -0.444 176.524 176.870 0.164 0.000 0.980 67 L CA -0.019 54.907 54.840 0.143 0.000 0.826 67 L CB 1.665 43.777 42.059 0.088 0.000 1.268 67 L HN 1.334 nan 8.230 nan 0.000 0.407 68 A N 3.124 126.066 122.820 0.202 0.000 2.465 68 A HA 0.613 4.589 4.320 -0.573 0.000 0.292 68 A C -0.716 176.954 177.584 0.143 0.000 1.041 68 A CA -0.320 51.822 52.037 0.173 0.000 0.718 68 A CB 0.783 19.900 19.000 0.194 0.000 1.266 68 A HN 0.820 nan 8.150 nan 0.000 0.403 69 D N 1.366 121.821 120.400 0.091 0.000 2.723 69 D HA -0.199 4.097 4.640 -0.573 0.000 0.236 69 D C 0.403 176.726 176.300 0.039 0.000 1.138 69 D CA 1.896 55.936 54.000 0.066 0.000 0.676 69 D CB -0.798 40.048 40.800 0.076 0.000 1.069 69 D HN 1.019 nan 8.370 nan 0.000 0.430 70 N N -1.580 117.137 118.700 0.029 0.000 2.818 70 N HA -0.204 4.192 4.740 -0.573 0.000 0.250 70 N C -1.369 174.101 175.510 -0.066 0.000 1.108 70 N CA 1.138 54.188 53.050 -0.000 0.000 0.745 70 N CB -0.655 37.832 38.487 -0.000 0.000 1.104 70 N HN 0.278 nan 8.380 nan 0.000 0.557 71 V N 0.034 119.885 119.914 -0.105 0.000 2.686 71 V HA 0.538 4.314 4.120 -0.573 0.000 0.306 71 V C 0.117 175.963 176.094 -0.414 0.000 1.065 71 V CA -0.915 61.191 62.300 -0.323 0.000 0.894 71 V CB 2.192 33.748 31.823 -0.444 0.000 1.004 71 V HN -0.055 nan 8.190 nan 0.000 0.424 72 V N 4.895 124.553 119.914 -0.426 0.000 2.439 72 V HA 0.477 4.253 4.120 -0.573 0.000 0.282 72 V C -1.013 174.770 176.094 -0.518 0.000 1.039 72 V CA -0.555 61.580 62.300 -0.275 0.000 0.913 72 V CB 1.300 33.118 31.823 -0.008 0.000 0.983 72 V HN 0.750 nan 8.190 nan 0.000 0.460 73 Y N 2.958 123.196 120.300 -0.103 0.000 2.335 73 Y HA 0.778 4.984 4.550 -0.574 0.000 0.338 73 Y C 0.340 176.178 175.900 -0.104 0.000 0.977 73 Y CA -0.402 57.603 58.100 -0.160 0.000 1.114 73 Y CB 1.965 40.359 38.460 -0.109 0.000 1.182 73 Y HN 0.766 nan 8.280 nan 0.000 0.463 74 A N 1.728 124.550 122.820 0.004 0.000 2.587 74 A HA 0.995 4.971 4.320 -0.573 0.000 0.293 74 A C -1.474 176.102 177.584 -0.013 0.000 1.087 74 A CA -0.306 51.729 52.037 -0.003 0.000 0.692 74 A CB 1.422 20.420 19.000 -0.004 0.000 1.291 74 A HN 0.930 nan 8.150 nan 0.000 0.407 75 A N 0.427 123.238 122.820 -0.015 0.000 2.564 75 A HA 0.881 4.857 4.320 -0.573 0.000 0.288 75 A C -1.612 175.961 177.584 -0.017 0.000 1.164 75 A CA -0.005 52.020 52.037 -0.020 0.000 0.712 75 A CB 1.374 20.355 19.000 -0.033 0.000 1.303 75 A HN 1.279 nan 8.150 nan 0.000 0.418 76 D N -1.045 119.341 120.400 -0.024 0.000 2.450 76 D HA 0.376 4.672 4.640 -0.573 0.000 0.238 76 D C 0.624 176.905 176.300 -0.033 0.000 1.020 76 D CA -0.779 53.211 54.000 -0.016 0.000 1.010 76 D CB 1.260 42.055 40.800 -0.009 0.000 1.342 76 D HN 0.506 nan 8.370 nan 0.000 0.530 77 R N 0.118 120.600 120.500 -0.029 0.000 2.115 77 R HA -0.038 3.958 4.340 -0.573 0.000 0.230 77 R C 1.816 178.072 176.300 -0.074 0.000 1.111 77 R CA 1.506 57.571 56.100 -0.057 0.000 0.976 77 R CB -0.456 29.801 30.300 -0.072 0.000 0.870 77 R HN 0.543 nan 8.270 nan 0.000 0.445 78 A N -0.704 122.081 122.820 -0.059 0.000 2.015 78 A HA 0.070 4.046 4.320 -0.573 0.000 0.219 78 A C 1.572 179.117 177.584 -0.066 0.000 1.163 78 A CA 1.460 53.461 52.037 -0.060 0.000 0.646 78 A CB -0.203 18.774 19.000 -0.039 0.000 0.806 78 A HN 0.597 nan 8.150 nan 0.000 0.448 79 G N -2.698 106.056 108.800 -0.075 0.000 2.370 79 G HA2 -0.002 3.614 3.960 -0.573 0.000 0.174 79 G HA3 -0.002 3.614 3.960 -0.573 0.000 0.174 79 G C -0.080 174.760 174.900 -0.100 0.000 1.002 79 G CA -0.042 44.991 45.100 -0.112 0.000 0.730 79 G HN 0.697 nan 8.290 nan 0.000 0.497 80 L N 2.292 123.481 121.223 -0.058 0.000 2.367 80 L HA 0.694 4.690 4.340 -0.573 0.000 0.275 80 L C 0.073 176.932 176.870 -0.018 0.000 1.129 80 L CA -0.386 54.435 54.840 -0.030 0.000 0.839 80 L CB 1.446 43.494 42.059 -0.018 0.000 1.133 80 L HN 0.070 nan 8.230 nan 0.000 0.453 81 V N 5.348 125.280 119.914 0.029 0.000 2.540 81 V HA 0.557 4.333 4.120 -0.573 0.000 0.302 81 V C -0.207 175.954 176.094 0.112 0.000 1.035 81 V CA -0.935 61.413 62.300 0.080 0.000 0.873 81 V CB 1.670 33.587 31.823 0.157 0.000 0.992 81 V HN 0.684 nan 8.190 nan 0.000 0.428 82 K N 2.520 122.888 120.400 -0.054 0.000 2.316 82 K HA 0.835 4.811 4.320 -0.573 0.000 0.251 82 K C -0.683 175.563 176.600 -0.591 0.000 0.934 82 K CA -0.641 55.501 56.287 -0.242 0.000 0.802 82 K CB 2.761 35.154 32.500 -0.178 0.000 1.171 82 K HN 0.796 nan 8.250 nan 0.000 0.426 83 A N 3.934 126.100 122.820 -1.090 0.000 2.288 83 A HA 0.644 4.620 4.320 -0.573 0.000 0.320 83 A C -0.695 176.412 177.584 -0.794 0.000 1.217 83 A CA -0.685 50.599 52.037 -1.255 0.000 0.840 83 A CB 0.221 17.992 19.000 -2.048 0.000 1.179 83 A HN 0.620 nan 8.150 nan 0.000 0.504 84 L N 2.317 123.141 121.223 -0.665 0.000 2.381 84 L HA 0.425 4.421 4.340 -0.573 0.000 0.268 84 L C 0.346 176.926 176.870 -0.484 0.000 0.997 84 L CA -1.030 53.499 54.840 -0.519 0.000 0.818 84 L CB 1.689 43.461 42.059 -0.479 0.000 1.310 84 L HN 0.773 nan 8.230 nan 0.000 0.416 85 N N 1.479 119.911 118.700 -0.446 0.000 2.447 85 N HA 0.013 4.409 4.740 -0.573 0.000 0.263 85 N C 0.661 175.939 175.510 -0.385 0.000 1.226 85 N CA 0.400 53.234 53.050 -0.360 0.000 0.906 85 N CB 1.794 40.086 38.487 -0.325 0.000 1.060 85 N HN 0.856 nan 8.380 nan 0.000 0.468 86 A N 3.687 126.406 122.820 -0.168 0.000 2.168 86 A HA -0.075 3.901 4.320 -0.573 0.000 0.215 86 A C 1.403 179.117 177.584 0.215 0.000 1.152 86 A CA 0.860 52.940 52.037 0.072 0.000 0.716 86 A CB 0.109 19.166 19.000 0.096 0.000 0.794 86 A HN 0.733 nan 8.150 nan 0.000 0.465 87 D N 0.046 120.452 120.400 0.010 0.000 2.240 87 D HA -0.054 4.242 4.640 -0.573 0.000 0.206 87 D C 0.590 176.876 176.300 -0.023 0.000 0.963 87 D CA 1.501 55.547 54.000 0.076 0.000 0.863 87 D CB 0.017 40.825 40.800 0.013 0.000 0.973 87 D HN 0.722 nan 8.370 nan 0.000 0.501 88 D N -2.328 117.814 120.400 -0.431 0.000 2.525 88 D HA 0.171 4.467 4.640 -0.573 0.000 0.231 88 D C 1.424 177.055 176.300 -1.115 0.000 1.216 88 D CA 0.502 54.178 54.000 -0.539 0.000 0.813 88 D CB 0.172 40.819 40.800 -0.256 0.000 1.108 88 D HN 0.076 nan 8.370 nan 0.000 0.524 89 G N 0.632 108.344 108.800 -1.813 0.000 2.162 89 G HA2 -0.345 3.271 3.960 -0.573 0.000 0.260 89 G HA3 -0.345 3.271 3.960 -0.573 0.000 0.260 89 G C 0.096 174.480 174.900 -0.860 0.000 0.976 89 G CA 0.316 44.214 45.100 -2.002 0.000 0.655 89 G HN 0.445 nan 8.290 nan 0.000 0.533 90 K N 0.792 120.837 120.400 -0.592 0.000 2.270 90 K HA 0.346 4.322 4.320 -0.573 0.000 0.276 90 K C 0.634 177.036 176.600 -0.329 0.000 1.023 90 K CA -0.328 55.743 56.287 -0.360 0.000 0.955 90 K CB 0.874 33.219 32.500 -0.260 0.000 0.975 90 K HN 0.406 nan 8.250 nan 0.000 0.471 91 E N 2.773 122.824 120.200 -0.249 0.000 2.376 91 E HA -0.048 3.958 4.350 -0.573 0.000 0.266 91 E C 0.084 176.563 176.600 -0.201 0.000 1.009 91 E CA 0.075 56.336 56.400 -0.232 0.000 0.902 91 E CB 0.513 30.120 29.700 -0.154 0.000 0.972 91 E HN 0.486 nan 8.360 nan 0.000 0.439 92 I N 4.769 125.185 120.570 -0.257 0.000 2.947 92 I HA 0.160 3.986 4.170 -0.573 0.000 0.263 92 I C 0.517 176.628 176.117 -0.011 0.000 1.130 92 I CA 0.079 61.276 61.300 -0.172 0.000 1.448 92 I CB 0.160 38.006 38.000 -0.256 0.000 1.222 92 I HN 0.567 nan 8.210 nan 0.000 0.453 93 W N 0.582 121.840 121.300 -0.070 0.000 3.042 93 W HA 0.678 4.996 4.660 -0.570 0.000 0.342 93 W C -1.181 175.309 176.519 -0.048 0.000 1.240 93 W CA -1.024 56.293 57.345 -0.048 0.000 1.166 93 W CB 0.806 30.250 29.460 -0.026 0.000 1.469 93 W HN -0.089 nan 8.180 nan 0.000 0.579 94 S N 0.552 116.561 115.700 0.515 0.000 2.550 94 S HA 0.745 4.871 4.470 -0.573 0.000 0.270 94 S C -1.735 173.043 174.600 0.297 0.000 1.145 94 S CA -0.781 57.650 58.200 0.386 0.000 0.852 94 S CB 2.129 65.405 63.200 0.127 0.000 1.119 94 S HN 1.152 nan 8.310 nan 0.000 0.465 95 V N 0.610 120.656 119.914 0.220 0.000 2.969 95 V HA 0.796 4.572 4.120 -0.573 0.000 0.304 95 V C -1.010 175.095 176.094 0.018 0.000 1.192 95 V CA -0.205 62.133 62.300 0.064 0.000 0.962 95 V CB 2.187 33.990 31.823 -0.033 0.000 1.045 95 V HN 1.250 nan 8.190 nan 0.000 0.428 96 S N 5.185 120.871 115.700 -0.022 0.000 2.442 96 S HA 0.572 4.698 4.470 -0.573 0.000 0.297 96 S C 0.350 174.900 174.600 -0.085 0.000 1.131 96 S CA -0.637 57.535 58.200 -0.046 0.000 1.092 96 S CB 1.085 64.268 63.200 -0.028 0.000 0.998 96 S HN 0.711 nan 8.310 nan 0.000 0.478 97 L N 3.751 124.887 121.223 -0.145 0.000 2.628 97 L HA 0.355 4.351 4.340 -0.573 0.000 0.229 97 L C 1.306 178.104 176.870 -0.119 0.000 1.137 97 L CA -0.336 54.376 54.840 -0.214 0.000 0.909 97 L CB -0.564 41.172 42.059 -0.538 0.000 1.137 97 L HN 0.721 nan 8.230 nan 0.000 0.470 98 A N 0.695 123.472 122.820 -0.070 0.000 2.555 98 A HA 0.065 4.041 4.320 -0.573 0.000 0.233 98 A C 0.213 177.800 177.584 0.005 0.000 1.060 98 A CA -0.009 52.012 52.037 -0.027 0.000 0.759 98 A CB 0.027 19.017 19.000 -0.017 0.000 0.995 98 A HN 0.297 nan 8.150 nan 0.000 0.506 99 E N 0.906 121.121 120.200 0.025 0.000 2.338 99 E HA 0.458 4.464 4.350 -0.573 0.000 0.272 99 E C 0.977 177.598 176.600 0.036 0.000 1.029 99 E CA 0.677 57.098 56.400 0.035 0.000 0.872 99 E CB 0.784 30.504 29.700 0.034 0.000 1.015 99 E HN 0.665 nan 8.360 nan 0.000 0.417 100 K N 2.938 123.356 120.400 0.030 0.000 2.372 100 K HA -0.008 3.968 4.320 -0.573 0.000 0.200 100 K C 0.457 177.075 176.600 0.029 0.000 1.022 100 K CA 0.864 57.171 56.287 0.034 0.000 1.125 100 K CB -0.250 32.264 32.500 0.024 0.000 0.855 100 K HN 0.675 nan 8.250 nan 0.000 0.524 101 D N -1.618 118.791 120.400 0.015 0.000 2.423 101 D HA 0.057 4.353 4.640 -0.573 0.000 0.208 101 D C 1.066 177.340 176.300 -0.042 0.000 1.068 101 D CA 0.419 54.412 54.000 -0.012 0.000 0.860 101 D CB 0.071 40.854 40.800 -0.028 0.000 0.992 101 D HN 0.237 nan 8.370 nan 0.000 0.504 102 G N 0.587 109.373 108.800 -0.022 0.000 2.529 102 G HA2 0.027 3.643 3.960 -0.573 0.000 0.277 102 G HA3 0.027 3.643 3.960 -0.573 0.000 0.277 102 G C 0.565 175.468 174.900 0.004 0.000 1.383 102 G CA -0.437 44.619 45.100 -0.072 0.000 1.050 102 G HN 0.218 nan 8.290 nan 0.000 0.526 103 W N -0.743 120.597 121.300 0.067 0.000 2.315 103 W HA 0.004 4.320 4.660 -0.573 0.000 0.323 103 W C 0.951 177.399 176.519 -0.118 0.000 1.233 103 W CA -0.102 57.217 57.345 -0.044 0.000 1.267 103 W CB -0.258 29.167 29.460 -0.058 0.000 1.160 103 W HN 0.122 nan 8.180 nan 0.000 0.474 104 F N 0.867 120.978 119.950 0.268 0.000 2.380 104 F HA 0.027 4.210 4.527 -0.573 0.000 0.325 104 F C 1.710 177.567 175.800 0.094 0.000 1.136 104 F CA -0.070 58.019 58.000 0.147 0.000 1.171 104 F CB 0.703 39.772 39.000 0.115 0.000 1.230 104 F HN -0.254 nan 8.300 nan 0.000 0.554 105 S N -0.321 115.528 115.700 0.248 0.000 2.453 105 S HA -0.053 4.073 4.470 -0.573 0.000 0.231 105 S C 0.424 175.098 174.600 0.124 0.000 1.005 105 S CA 0.488 58.773 58.200 0.142 0.000 0.949 105 S CB -0.213 63.050 63.200 0.105 0.000 0.774 105 S HN 0.543 nan 8.310 nan 0.000 0.510 106 K N 0.666 121.157 120.400 0.152 0.000 2.471 106 K HA 0.589 4.565 4.320 -0.573 0.000 0.252 106 K C -1.805 174.845 176.600 0.083 0.000 0.938 106 K CA -0.318 56.022 56.287 0.088 0.000 0.796 106 K CB 1.914 34.448 32.500 0.056 0.000 1.161 106 K HN 0.069 nan 8.250 nan 0.000 0.425 107 E N 4.508 124.740 120.200 0.053 0.000 2.263 107 E HA 0.395 4.401 4.350 -0.573 0.000 0.268 107 E C -2.625 173.977 176.600 0.003 0.000 0.884 107 E CA -2.392 54.029 56.400 0.035 0.000 0.766 107 E CB 1.715 31.453 29.700 0.065 0.000 1.196 107 E HN 0.315 nan 8.360 nan 0.000 0.416 108 P HA 0.031 nan 4.420 nan 0.000 0.268 108 P C -0.251 177.031 177.300 -0.030 0.000 1.205 108 P CA 0.097 63.173 63.100 -0.040 0.000 0.771 108 P CB 1.471 33.130 31.700 -0.068 0.000 0.858 109 A N 3.822 126.620 122.820 -0.036 0.000 2.067 109 A HA 0.033 4.009 4.320 -0.573 0.000 0.217 109 A C 1.255 178.841 177.584 0.003 0.000 1.156 109 A CA 0.329 52.363 52.037 -0.004 0.000 0.683 109 A CB -0.958 17.999 19.000 -0.072 0.000 0.808 109 A HN 0.645 nan 8.150 nan 0.000 0.455 110 L N -1.062 120.133 121.223 -0.048 0.000 3.608 110 L HA -0.166 3.830 4.340 -0.573 0.000 0.422 110 L C -0.534 176.320 176.870 -0.027 0.000 1.260 110 L CA -0.515 54.285 54.840 -0.067 0.000 0.889 110 L CB -2.123 39.894 42.059 -0.070 0.000 1.821 110 L HN 0.365 nan 8.230 nan 0.000 0.884 111 L N -0.674 120.530 121.223 -0.032 0.000 2.559 111 L HA -0.014 3.982 4.340 -0.573 0.000 0.282 111 L C 1.240 178.104 176.870 -0.010 0.000 1.232 111 L CA 1.066 55.898 54.840 -0.014 0.000 0.885 111 L CB 0.935 42.960 42.059 -0.057 0.000 1.131 111 L HN 0.405 nan 8.230 nan 0.000 0.498 112 S N 0.812 116.521 115.700 0.015 0.000 3.984 112 S HA 0.205 4.331 4.470 -0.573 0.000 0.221 112 S C 0.466 175.085 174.600 0.032 0.000 1.149 112 S CA 0.394 58.606 58.200 0.020 0.000 0.950 112 S CB 0.192 63.411 63.200 0.032 0.000 1.216 112 S HN 0.766 nan 8.310 nan 0.000 0.547 113 G N 0.619 109.446 108.800 0.046 0.000 2.353 113 G HA2 0.565 4.181 3.960 -0.573 0.000 0.284 113 G HA3 0.565 4.181 3.960 -0.573 0.000 0.284 113 G C 0.386 175.300 174.900 0.023 0.000 1.172 113 G CA 0.293 45.426 45.100 0.054 0.000 0.854 113 G HN 1.158 nan 8.290 nan 0.000 0.485 114 G N -0.284 108.505 108.800 -0.019 0.000 2.352 114 G HA2 0.151 3.767 3.960 -0.573 0.000 0.324 114 G HA3 0.151 3.767 3.960 -0.573 0.000 0.324 114 G C -0.703 173.917 174.900 -0.468 0.000 1.249 114 G CA -0.330 44.688 45.100 -0.137 0.000 1.053 114 G HN 1.186 nan 8.290 nan 0.000 0.492 115 V N 0.758 120.409 119.914 -0.437 0.000 2.649 115 V HA 0.610 4.386 4.120 -0.573 0.000 0.292 115 V C 0.716 176.743 176.094 -0.112 0.000 1.055 115 V CA 0.398 62.593 62.300 -0.175 0.000 1.023 115 V CB 1.339 33.107 31.823 -0.090 0.000 0.992 115 V HN 0.912 nan 8.190 nan 0.000 0.480 116 T N 3.980 118.535 114.554 0.002 0.000 2.829 116 T HA 0.625 4.631 4.350 -0.573 0.000 0.280 116 T C -0.611 174.139 174.700 0.084 0.000 0.999 116 T CA -0.363 61.783 62.100 0.076 0.000 0.983 116 T CB 1.698 70.647 68.868 0.134 0.000 0.968 116 T HN 0.369 nan 8.240 nan 0.000 0.446 117 V N 2.362 122.311 119.914 0.058 0.000 2.540 117 V HA 0.852 4.628 4.120 -0.573 0.000 0.302 117 V C -0.287 175.849 176.094 0.070 0.000 1.035 117 V CA -0.570 61.715 62.300 -0.026 0.000 0.873 117 V CB 1.921 33.662 31.823 -0.136 0.000 0.992 117 V HN 0.910 nan 8.190 nan 0.000 0.428 118 S N 2.637 118.391 115.700 0.090 0.000 2.548 118 S HA 0.586 4.712 4.470 -0.573 0.000 0.278 118 S C 0.260 174.906 174.600 0.076 0.000 1.150 118 S CA 0.314 58.591 58.200 0.127 0.000 0.907 118 S CB 1.398 64.727 63.200 0.216 0.000 1.108 118 S HN 2.225 nan 8.310 nan 0.000 0.459 119 G N 2.457 111.267 108.800 0.018 0.000 2.395 119 G HA2 0.091 3.707 3.960 -0.573 0.000 0.300 119 G HA3 0.091 3.707 3.960 -0.573 0.000 0.300 119 G C 1.416 176.210 174.900 -0.177 0.000 0.998 119 G CA 1.174 46.242 45.100 -0.052 0.000 1.046 119 G HN 2.307 nan 8.290 nan 0.000 0.513 120 G N -1.530 107.193 108.800 -0.128 0.000 2.184 120 G HA2 -0.252 3.364 3.960 -0.573 0.000 0.264 120 G HA3 -0.252 3.364 3.960 -0.573 0.000 0.264 120 G C 0.220 175.026 174.900 -0.157 0.000 0.975 120 G CA 1.032 46.046 45.100 -0.144 0.000 0.642 120 G HN 1.346 nan 8.290 nan 0.000 0.536 121 H N -1.020 117.893 119.070 -0.262 0.000 2.569 121 H HA 0.656 4.868 4.556 -0.574 0.000 0.357 121 H C -0.258 174.650 175.328 -0.700 0.000 1.153 121 H CA -0.857 54.852 56.048 -0.564 0.000 1.193 121 H CB 1.977 31.207 29.762 -0.887 0.000 1.602 121 H HN 0.123 nan 8.280 nan 0.000 0.523 122 V N 4.371 123.936 119.914 -0.582 0.000 2.347 122 V HA 0.208 3.984 4.120 -0.573 0.000 0.280 122 V C -0.805 174.967 176.094 -0.536 0.000 1.021 122 V CA -0.679 61.330 62.300 -0.485 0.000 0.847 122 V CB 0.140 31.778 31.823 -0.310 0.000 0.990 122 V HN 0.554 nan 8.190 nan 0.000 0.444 123 Y N 5.307 125.527 120.300 -0.133 0.000 2.341 123 Y HA 0.752 4.957 4.550 -0.574 0.000 0.337 123 Y C 0.120 175.980 175.900 -0.068 0.000 1.014 123 Y CA -0.831 57.191 58.100 -0.130 0.000 1.111 123 Y CB 1.552 39.968 38.460 -0.074 0.000 1.194 123 Y HN 0.448 nan 8.280 nan 0.000 0.462 124 I N 2.048 122.691 120.570 0.122 0.000 2.656 124 I HA 0.622 4.448 4.170 -0.573 0.000 0.292 124 I C 0.095 176.324 176.117 0.186 0.000 1.144 124 I CA -0.878 60.489 61.300 0.111 0.000 1.038 124 I CB 2.479 40.510 38.000 0.051 0.000 1.244 124 I HN 0.741 nan 8.210 nan 0.000 0.420 125 G N 2.447 111.328 108.800 0.134 0.000 2.441 125 G HA2 0.737 4.353 3.960 -0.573 0.000 0.334 125 G HA3 0.737 4.353 3.960 -0.573 0.000 0.334 125 G C -0.778 174.200 174.900 0.130 0.000 1.161 125 G CA -0.401 44.777 45.100 0.130 0.000 0.935 125 G HN 0.676 nan 8.290 nan 0.000 0.488 126 S N -0.896 114.877 115.700 0.123 0.000 2.667 126 S HA 0.419 4.545 4.470 -0.573 0.000 0.292 126 S C 0.346 174.980 174.600 0.056 0.000 1.126 126 S CA -0.681 57.581 58.200 0.105 0.000 0.881 126 S CB 2.165 65.473 63.200 0.180 0.000 1.132 126 S HN 0.560 nan 8.310 nan 0.000 0.492 127 E N 0.094 120.314 120.200 0.034 0.000 2.511 127 E HA 0.058 4.064 4.350 -0.573 0.000 0.196 127 E C 0.532 177.141 176.600 0.014 0.000 1.066 127 E CA 0.323 56.733 56.400 0.017 0.000 0.871 127 E CB -0.056 29.641 29.700 -0.004 0.000 0.863 127 E HN 0.502 nan 8.360 nan 0.000 0.520 128 K N 0.317 120.731 120.400 0.024 0.000 2.446 128 K HA 0.249 4.225 4.320 -0.573 0.000 0.203 128 K C 0.278 176.880 176.600 0.004 0.000 1.027 128 K CA 0.258 56.554 56.287 0.015 0.000 1.166 128 K CB 0.749 33.264 32.500 0.025 0.000 0.869 128 K HN 0.048 nan 8.250 nan 0.000 0.504 129 A N 1.460 124.284 122.820 0.006 0.000 2.791 129 A HA -0.184 3.792 4.320 -0.573 0.000 0.292 129 A C -0.207 177.356 177.584 -0.035 0.000 1.487 129 A CA 0.945 52.978 52.037 -0.007 0.000 0.760 129 A CB -1.217 17.777 19.000 -0.010 0.000 1.031 129 A HN 0.338 nan 8.150 nan 0.000 0.503 130 Q N -0.961 118.810 119.800 -0.049 0.000 2.348 130 Q HA 0.707 4.702 4.340 -0.573 0.000 0.271 130 Q C -0.454 175.454 176.000 -0.154 0.000 1.067 130 Q CA -0.585 55.116 55.803 -0.170 0.000 0.839 130 Q CB 2.314 30.851 28.738 -0.334 0.000 1.354 130 Q HN 0.583 nan 8.270 nan 0.000 0.447 131 V N 2.326 122.132 119.914 -0.180 0.000 2.531 131 V HA 0.415 4.191 4.120 -0.573 0.000 0.301 131 V C -1.229 174.770 176.094 -0.158 0.000 1.034 131 V CA -0.769 61.512 62.300 -0.032 0.000 0.865 131 V CB 1.117 33.029 31.823 0.148 0.000 0.995 131 V HN 0.608 nan 8.190 nan 0.000 0.424 132 Y N 2.242 122.510 120.300 -0.054 0.000 2.387 132 Y HA 0.762 4.968 4.550 -0.573 0.000 0.336 132 Y C 0.445 176.036 175.900 -0.516 0.000 1.067 132 Y CA -0.689 57.273 58.100 -0.229 0.000 1.114 132 Y CB 1.955 40.314 38.460 -0.169 0.000 1.208 132 Y HN 0.691 nan 8.280 nan 0.000 0.458 133 A N 3.779 126.118 122.820 -0.802 0.000 2.319 133 A HA 0.731 4.707 4.320 -0.573 0.000 0.310 133 A C -1.642 175.451 177.584 -0.818 0.000 1.152 133 A CA -0.555 50.782 52.037 -1.166 0.000 0.783 133 A CB 0.459 18.114 19.000 -2.241 0.000 1.184 133 A HN 0.561 nan 8.150 nan 0.000 0.474 134 L N 1.919 122.768 121.223 -0.623 0.000 2.334 134 L HA 0.377 4.372 4.340 -0.573 0.000 0.276 134 L C 0.165 176.807 176.870 -0.381 0.000 1.014 134 L CA -0.460 54.115 54.840 -0.442 0.000 0.815 134 L CB 1.429 43.304 42.059 -0.307 0.000 1.268 134 L HN 0.773 nan 8.230 nan 0.000 0.428 135 N N -0.067 118.440 118.700 -0.321 0.000 2.497 135 N HA 0.121 4.517 4.740 -0.573 0.000 0.268 135 N C 1.001 176.433 175.510 -0.131 0.000 1.171 135 N CA 0.353 53.306 53.050 -0.161 0.000 0.948 135 N CB 0.842 39.236 38.487 -0.155 0.000 1.069 135 N HN 0.772 nan 8.380 nan 0.000 0.460 136 T N -1.499 113.068 114.554 0.021 0.000 2.881 136 T HA -0.220 3.786 4.350 -0.573 0.000 0.270 136 T C 1.942 176.884 174.700 0.402 0.000 1.068 136 T CA 1.329 63.585 62.100 0.259 0.000 1.131 136 T CB -0.356 68.603 68.868 0.151 0.000 0.871 136 T HN 0.522 nan 8.240 nan 0.000 0.479 137 S N 2.958 118.740 115.700 0.137 0.000 2.356 137 S HA -0.150 3.976 4.470 -0.573 0.000 0.223 137 S C 1.437 176.074 174.600 0.060 0.000 1.032 137 S CA 1.389 59.654 58.200 0.110 0.000 1.005 137 S CB -0.397 62.812 63.200 0.016 0.000 0.867 137 S HN 0.810 nan 8.310 nan 0.000 0.449 138 D N -2.197 118.012 120.400 -0.318 0.000 2.523 138 D HA 0.271 4.567 4.640 -0.573 0.000 0.269 138 D C 1.103 176.652 176.300 -1.252 0.000 1.374 138 D CA 0.343 54.002 54.000 -0.570 0.000 0.820 138 D CB -0.363 40.289 40.800 -0.248 0.000 1.211 138 D HN 0.659 nan 8.370 nan 0.000 0.502 139 G N 0.761 108.437 108.800 -1.872 0.000 2.184 139 G HA2 -0.292 3.324 3.960 -0.573 0.000 0.264 139 G HA3 -0.292 3.324 3.960 -0.573 0.000 0.264 139 G C 0.553 174.938 174.900 -0.858 0.000 0.975 139 G CA 0.673 44.542 45.100 -2.052 0.000 0.642 139 G HN 0.888 nan 8.290 nan 0.000 0.536 140 T N -1.272 112.938 114.554 -0.572 0.000 2.900 140 T HA 0.514 4.520 4.350 -0.573 0.000 0.307 140 T C 0.593 175.111 174.700 -0.302 0.000 1.065 140 T CA -0.161 61.738 62.100 -0.335 0.000 1.105 140 T CB 2.310 71.041 68.868 -0.228 0.000 0.979 140 T HN 0.784 nan 8.240 nan 0.000 0.544 141 V N 2.999 122.784 119.914 -0.214 0.000 2.470 141 V HA 0.385 4.160 4.120 -0.573 0.000 0.276 141 V C 1.405 177.390 176.094 -0.182 0.000 1.040 141 V CA 0.255 62.440 62.300 -0.192 0.000 1.008 141 V CB -0.004 31.767 31.823 -0.087 0.000 0.990 141 V HN 1.197 nan 8.190 nan 0.000 0.477 142 A N 6.504 129.147 122.820 -0.296 0.000 1.903 142 A HA 0.209 4.185 4.320 -0.573 0.000 0.213 142 A C 0.678 178.235 177.584 -0.046 0.000 1.185 142 A CA 0.711 52.610 52.037 -0.231 0.000 0.628 142 A CB 0.279 19.007 19.000 -0.454 0.000 0.830 142 A HN 0.948 nan 8.150 nan 0.000 0.446 143 W N -2.628 118.581 121.300 -0.152 0.000 3.057 143 W HA 0.626 4.942 4.660 -0.573 0.000 0.328 143 W C -1.629 174.832 176.519 -0.096 0.000 1.232 143 W CA -0.661 56.622 57.345 -0.103 0.000 1.187 143 W CB 0.545 29.951 29.460 -0.090 0.000 1.417 143 W HN 0.115 nan 8.180 nan 0.000 0.569 144 Q N 1.619 121.633 119.800 0.358 0.000 2.271 144 Q HA 0.537 4.533 4.340 -0.573 0.000 0.268 144 Q C -1.630 174.454 176.000 0.140 0.000 1.021 144 Q CA -0.145 55.735 55.803 0.129 0.000 0.802 144 Q CB 2.815 31.499 28.738 -0.090 0.000 1.282 144 Q HN 0.422 nan 8.270 nan 0.000 0.431 145 T N 2.910 117.530 114.554 0.111 0.000 2.848 145 T HA 0.294 4.300 4.350 -0.573 0.000 0.285 145 T C -1.082 173.581 174.700 -0.061 0.000 0.995 145 T CA -0.672 61.431 62.100 0.005 0.000 0.970 145 T CB 1.322 70.167 68.868 -0.038 0.000 0.976 145 T HN 0.435 nan 8.240 nan 0.000 0.441 146 K N 3.617 123.973 120.400 -0.073 0.000 2.349 146 K HA 0.415 4.391 4.320 -0.573 0.000 0.288 146 K C -0.043 176.523 176.600 -0.057 0.000 1.058 146 K CA -0.410 55.836 56.287 -0.068 0.000 0.953 146 K CB -0.256 32.208 32.500 -0.059 0.000 0.997 146 K HN 0.457 nan 8.250 nan 0.000 0.477 147 V N 1.241 121.127 119.914 -0.045 0.000 3.345 147 V HA 0.661 4.437 4.120 -0.573 0.000 0.308 147 V C 1.085 177.165 176.094 -0.023 0.000 1.168 147 V CA -0.051 62.227 62.300 -0.037 0.000 1.024 147 V CB 1.039 32.846 31.823 -0.027 0.000 1.211 147 V HN 0.675 nan 8.190 nan 0.000 0.461 148 A N -0.306 122.506 122.820 -0.013 0.000 2.119 148 A HA 0.586 4.562 4.320 -0.573 0.000 0.217 148 A C 1.191 178.777 177.584 0.003 0.000 1.153 148 A CA 1.326 53.361 52.037 -0.002 0.000 0.692 148 A CB -0.894 18.112 19.000 0.009 0.000 0.799 148 A HN 1.940 nan 8.150 nan 0.000 0.458 149 G N -1.534 107.268 108.800 0.004 0.000 2.488 149 G HA2 0.445 4.061 3.960 -0.573 0.000 0.301 149 G HA3 0.445 4.061 3.960 -0.573 0.000 0.301 149 G C -1.406 173.497 174.900 0.005 0.000 1.339 149 G CA -0.821 44.282 45.100 0.005 0.000 0.803 149 G HN 0.161 nan 8.290 nan 0.000 0.482 150 E N -0.299 119.904 120.200 0.005 0.000 2.442 150 E HA 0.370 4.376 4.350 -0.573 0.000 0.262 150 E C 0.121 176.727 176.600 0.010 0.000 1.004 150 E CA 0.521 56.926 56.400 0.009 0.000 0.928 150 E CB 1.095 30.802 29.700 0.012 0.000 0.937 150 E HN 0.649 nan 8.360 nan 0.000 0.446 151 A N 4.470 127.303 122.820 0.023 0.000 2.801 151 A HA 0.255 4.231 4.320 -0.573 0.000 0.344 151 A C 0.494 178.102 177.584 0.040 0.000 1.322 151 A CA -0.446 51.609 52.037 0.030 0.000 0.913 151 A CB -0.191 18.834 19.000 0.042 0.000 1.140 151 A HN 0.616 nan 8.150 nan 0.000 0.487 152 L N 0.384 121.626 121.223 0.032 0.000 2.567 152 L HA 0.138 4.134 4.340 -0.573 0.000 0.225 152 L C 0.600 177.513 176.870 0.072 0.000 1.119 152 L CA 0.343 55.216 54.840 0.055 0.000 0.871 152 L CB 0.115 42.211 42.059 0.063 0.000 1.036 152 L HN 0.490 nan 8.230 nan 0.000 0.459 153 S N -0.039 115.699 115.700 0.064 0.000 2.607 153 S HA 0.438 4.564 4.470 -0.573 0.000 0.303 153 S C -0.187 174.472 174.600 0.098 0.000 1.086 153 S CA -0.832 57.422 58.200 0.091 0.000 0.995 153 S CB 1.758 65.012 63.200 0.091 0.000 1.084 153 S HN 0.240 nan 8.310 nan 0.000 0.507 154 R N 0.694 121.268 120.500 0.125 0.000 2.570 154 R HA 0.215 4.211 4.340 -0.573 0.000 0.277 154 R C -2.944 173.407 176.300 0.085 0.000 1.039 154 R CA -0.947 55.223 56.100 0.117 0.000 1.065 154 R CB -0.827 29.583 30.300 0.182 0.000 0.964 154 R HN 0.169 nan 8.270 nan 0.000 0.428 155 P HA 0.002 nan 4.420 nan 0.000 0.268 155 P C -0.950 176.358 177.300 0.013 0.000 1.205 155 P CA -0.254 62.858 63.100 0.021 0.000 0.771 155 P CB 0.882 32.588 31.700 0.010 0.000 0.858 156 V N 4.262 124.164 119.914 -0.019 0.000 2.444 156 V HA 0.242 4.018 4.120 -0.573 0.000 0.294 156 V C -0.050 176.011 176.094 -0.054 0.000 1.022 156 V CA -0.641 61.654 62.300 -0.009 0.000 0.850 156 V CB 2.103 33.935 31.823 0.016 0.000 0.992 156 V HN 0.198 nan 8.190 nan 0.000 0.426 157 V N 4.013 123.902 119.914 -0.041 0.000 2.394 157 V HA 0.746 4.522 4.120 -0.573 0.000 0.282 157 V C 0.118 176.202 176.094 -0.017 0.000 1.031 157 V CA 0.000 62.264 62.300 -0.061 0.000 0.881 157 V CB 1.527 33.329 31.823 -0.034 0.000 0.982 157 V HN 0.893 nan 8.190 nan 0.000 0.451 158 S N 2.824 118.512 115.700 -0.019 0.000 2.535 158 S HA 0.436 4.562 4.470 -0.573 0.000 0.272 158 S C -0.641 173.966 174.600 0.011 0.000 1.149 158 S CA -0.536 57.665 58.200 0.002 0.000 0.888 158 S CB 1.398 64.603 63.200 0.009 0.000 1.110 158 S HN 0.896 nan 8.310 nan 0.000 0.463 159 D N 2.470 122.882 120.400 0.019 0.000 2.751 159 D HA -0.173 4.123 4.640 -0.573 0.000 0.233 159 D C 0.923 177.239 176.300 0.027 0.000 1.149 159 D CA 1.978 55.996 54.000 0.030 0.000 0.682 159 D CB -1.516 39.313 40.800 0.049 0.000 1.068 159 D HN 1.586 nan 8.370 nan 0.000 0.429 160 G N -1.196 107.616 108.800 0.020 0.000 2.162 160 G HA2 -0.307 3.309 3.960 -0.573 0.000 0.260 160 G HA3 -0.307 3.309 3.960 -0.573 0.000 0.260 160 G C 0.236 175.133 174.900 -0.005 0.000 0.976 160 G CA 0.589 45.701 45.100 0.021 0.000 0.655 160 G HN 0.490 nan 8.290 nan 0.000 0.533 161 L N -0.218 120.983 121.223 -0.036 0.000 2.370 161 L HA 0.726 4.722 4.340 -0.573 0.000 0.266 161 L C -0.010 176.771 176.870 -0.148 0.000 1.002 161 L CA -1.439 53.336 54.840 -0.109 0.000 0.818 161 L CB 2.458 44.436 42.059 -0.136 0.000 1.325 161 L HN -0.102 nan 8.230 nan 0.000 0.418 162 V N 3.623 123.409 119.914 -0.213 0.000 2.328 162 V HA 0.360 4.136 4.120 -0.573 0.000 0.278 162 V C 0.036 175.993 176.094 -0.228 0.000 1.021 162 V CA -0.422 61.719 62.300 -0.265 0.000 0.838 162 V CB 1.395 33.012 31.823 -0.344 0.000 0.999 162 V HN 0.467 nan 8.190 nan 0.000 0.447 163 L N 6.077 127.196 121.223 -0.174 0.000 2.276 163 L HA 0.525 4.521 4.340 -0.573 0.000 0.286 163 L C -0.607 176.216 176.870 -0.077 0.000 1.061 163 L CA -0.321 54.429 54.840 -0.151 0.000 0.807 163 L CB 1.105 43.118 42.059 -0.077 0.000 1.177 163 L HN 0.408 nan 8.230 nan 0.000 0.429 164 I N 3.060 123.588 120.570 -0.069 0.000 2.411 164 I HA 0.185 4.011 4.170 -0.573 0.000 0.284 164 I C -0.058 176.110 176.117 0.085 0.000 1.012 164 I CA -0.326 60.979 61.300 0.008 0.000 1.119 164 I CB 1.350 39.343 38.000 -0.011 0.000 1.261 164 I HN 0.638 nan 8.210 nan 0.000 0.448 165 H N 5.725 124.799 119.070 0.006 0.000 2.782 165 H HA 0.319 4.531 4.556 -0.574 0.000 0.285 165 H C 0.007 175.351 175.328 0.027 0.000 1.093 165 H CA -0.340 55.723 56.048 0.024 0.000 1.410 165 H CB 0.759 30.544 29.762 0.039 0.000 1.439 165 H HN 0.687 nan 8.280 nan 0.000 0.469 166 T N 1.348 116.008 114.554 0.176 0.000 2.922 166 T HA 0.062 4.068 4.350 -0.573 0.000 0.285 166 T C 1.446 176.126 174.700 -0.034 0.000 1.005 166 T CA -0.399 61.725 62.100 0.040 0.000 1.061 166 T CB 1.595 70.492 68.868 0.048 0.000 1.007 166 T HN 0.603 nan 8.240 nan 0.000 0.502 167 S N 0.843 116.512 115.700 -0.052 0.000 2.607 167 S HA -0.088 4.038 4.470 -0.573 0.000 0.224 167 S C 1.326 175.911 174.600 -0.024 0.000 0.969 167 S CA 0.081 58.238 58.200 -0.071 0.000 0.927 167 S CB -0.650 62.523 63.200 -0.045 0.000 0.772 167 S HN 0.871 nan 8.310 nan 0.000 0.533 168 N N 1.434 120.137 118.700 0.004 0.000 2.322 168 N HA 0.168 4.564 4.740 -0.573 0.000 0.194 168 N C 0.947 176.480 175.510 0.037 0.000 1.126 168 N CA 0.610 53.670 53.050 0.017 0.000 0.845 168 N CB -0.275 38.222 38.487 0.017 0.000 0.976 168 N HN 0.603 nan 8.380 nan 0.000 0.475 169 G N 0.180 109.018 108.800 0.064 0.000 2.270 169 G HA2 -0.204 3.412 3.960 -0.573 0.000 0.224 169 G HA3 -0.204 3.412 3.960 -0.573 0.000 0.224 169 G C -0.760 174.212 174.900 0.120 0.000 1.079 169 G CA -0.323 44.842 45.100 0.108 0.000 0.807 169 G HN 0.490 nan 8.290 nan 0.000 0.492 170 Q N -1.490 118.404 119.800 0.156 0.000 2.456 170 Q HA 0.735 4.731 4.340 -0.573 0.000 0.283 170 Q C -1.153 174.948 176.000 0.168 0.000 1.084 170 Q CA -1.127 54.753 55.803 0.128 0.000 0.801 170 Q CB 2.625 31.414 28.738 0.084 0.000 1.434 170 Q HN 0.391 nan 8.270 nan 0.000 0.419 171 L N 1.462 122.753 121.223 0.114 0.000 2.325 171 L HA 0.411 4.407 4.340 -0.573 0.000 0.281 171 L C -1.360 175.567 176.870 0.096 0.000 1.004 171 L CA 0.175 55.075 54.840 0.099 0.000 0.823 171 L CB 1.590 43.700 42.059 0.086 0.000 1.236 171 L HN 0.550 nan 8.230 nan 0.000 0.415 172 Q N 3.624 123.397 119.800 -0.045 0.000 2.365 172 Q HA 0.824 4.820 4.340 -0.573 0.000 0.269 172 Q C -1.126 174.588 176.000 -0.477 0.000 1.061 172 Q CA -0.957 54.722 55.803 -0.207 0.000 0.816 172 Q CB 2.344 31.008 28.738 -0.124 0.000 1.325 172 Q HN 0.801 nan 8.270 nan 0.000 0.446 173 A N 3.500 125.798 122.820 -0.871 0.000 2.287 173 A HA 0.633 4.609 4.320 -0.573 0.000 0.317 173 A C -0.849 176.365 177.584 -0.615 0.000 1.220 173 A CA -0.567 50.892 52.037 -0.964 0.000 0.835 173 A CB 0.513 18.377 19.000 -1.893 0.000 1.180 173 A HN 0.655 nan 8.150 nan 0.000 0.500 174 L N 2.661 123.636 121.223 -0.413 0.000 2.317 174 L HA 0.347 4.343 4.340 -0.573 0.000 0.281 174 L C -0.288 176.400 176.870 -0.304 0.000 1.024 174 L CA -1.150 53.478 54.840 -0.354 0.000 0.810 174 L CB 1.357 43.236 42.059 -0.299 0.000 1.240 174 L HN 0.633 nan 8.230 nan 0.000 0.427 175 N N 2.255 120.765 118.700 -0.317 0.000 2.454 175 N HA -0.053 4.343 4.740 -0.573 0.000 0.260 175 N C 1.081 176.525 175.510 -0.110 0.000 1.218 175 N CA 0.091 53.017 53.050 -0.206 0.000 0.904 175 N CB 0.998 39.360 38.487 -0.208 0.000 1.065 175 N HN 0.659 nan 8.380 nan 0.000 0.462 176 E N 1.506 121.755 120.200 0.081 0.000 2.204 176 E HA -0.155 3.851 4.350 -0.573 0.000 0.194 176 E C 1.214 178.151 176.600 0.560 0.000 0.989 176 E CA 1.127 57.766 56.400 0.398 0.000 0.824 176 E CB -0.022 29.883 29.700 0.341 0.000 0.756 176 E HN 0.567 nan 8.360 nan 0.000 0.477 177 A N 2.160 125.130 122.820 0.249 0.000 1.897 177 A HA -0.148 3.828 4.320 -0.573 0.000 0.215 177 A C 1.746 179.440 177.584 0.184 0.000 1.181 177 A CA 1.637 53.825 52.037 0.251 0.000 0.620 177 A CB -0.071 18.991 19.000 0.104 0.000 0.821 177 A HN 0.482 nan 8.150 nan 0.000 0.443 178 D N -4.602 115.678 120.400 -0.200 0.000 2.525 178 D HA 0.267 4.563 4.640 -0.573 0.000 0.231 178 D C 1.043 176.680 176.300 -1.107 0.000 1.216 178 D CA 1.012 54.757 54.000 -0.425 0.000 0.813 178 D CB -0.416 40.261 40.800 -0.206 0.000 1.108 178 D HN 0.873 nan 8.370 nan 0.000 0.524 179 G N 0.514 108.272 108.800 -1.738 0.000 2.179 179 G HA2 -0.180 3.436 3.960 -0.573 0.000 0.260 179 G HA3 -0.180 3.436 3.960 -0.573 0.000 0.260 179 G C 0.656 174.989 174.900 -0.945 0.000 0.977 179 G CA 0.323 44.080 45.100 -2.239 0.000 0.641 179 G HN 0.918 nan 8.290 nan 0.000 0.533 180 A N 0.029 122.491 122.820 -0.597 0.000 2.498 180 A HA 0.570 4.546 4.320 -0.573 0.000 0.239 180 A C 0.855 178.249 177.584 -0.317 0.000 1.068 180 A CA 0.490 52.314 52.037 -0.355 0.000 0.766 180 A CB 0.670 19.523 19.000 -0.246 0.000 1.003 180 A HN 1.202 nan 8.150 nan 0.000 0.497 181 V N 4.143 123.914 119.914 -0.239 0.000 2.421 181 V HA 0.009 3.785 4.120 -0.573 0.000 0.271 181 V C 1.516 177.501 176.094 -0.182 0.000 1.031 181 V CA 0.465 62.633 62.300 -0.219 0.000 1.032 181 V CB 0.365 32.096 31.823 -0.153 0.000 1.009 181 V HN 1.119 nan 8.190 nan 0.000 0.477 182 K N 5.729 125.985 120.400 -0.241 0.000 2.044 182 K HA 0.038 4.014 4.320 -0.573 0.000 0.204 182 K C 0.421 177.028 176.600 0.012 0.000 1.049 182 K CA 0.864 57.066 56.287 -0.143 0.000 0.945 182 K CB 0.362 32.750 32.500 -0.187 0.000 0.724 182 K HN 0.824 nan 8.250 nan 0.000 0.440 183 W N -1.009 120.256 121.300 -0.059 0.000 3.074 183 W HA 0.431 4.747 4.660 -0.574 0.000 0.332 183 W C -1.694 174.797 176.519 -0.047 0.000 1.253 183 W CA -0.890 56.425 57.345 -0.050 0.000 1.180 183 W CB 0.731 30.163 29.460 -0.046 0.000 1.445 183 W HN -0.368 nan 8.180 nan 0.000 0.573 184 T N 1.498 116.323 114.554 0.452 0.000 2.893 184 T HA 0.499 4.505 4.350 -0.573 0.000 0.293 184 T C -1.111 173.775 174.700 0.311 0.000 1.027 184 T CA -0.439 61.844 62.100 0.305 0.000 0.988 184 T CB 2.466 71.409 68.868 0.125 0.000 1.043 184 T HN 0.321 nan 8.240 nan 0.000 0.461 185 V N 3.518 123.595 119.914 0.271 0.000 2.487 185 V HA 0.396 4.172 4.120 -0.573 0.000 0.298 185 V C -0.266 175.874 176.094 0.076 0.000 1.028 185 V CA -1.131 61.244 62.300 0.125 0.000 0.860 185 V CB 1.729 33.608 31.823 0.093 0.000 0.991 185 V HN 0.867 nan 8.190 nan 0.000 0.427 186 N N 4.909 123.631 118.700 0.037 0.000 2.488 186 N HA 0.589 4.985 4.740 -0.573 0.000 0.274 186 N C -0.561 174.960 175.510 0.018 0.000 1.111 186 N CA -0.396 52.672 53.050 0.030 0.000 0.974 186 N CB 1.074 39.572 38.487 0.019 0.000 1.089 186 N HN 0.516 nan 8.380 nan 0.000 0.465 187 L N 0.046 121.289 121.223 0.033 0.000 2.464 187 L HA 0.488 4.484 4.340 -0.573 0.000 0.264 187 L C 0.577 177.468 176.870 0.035 0.000 1.062 187 L CA -1.110 53.748 54.840 0.030 0.000 0.935 187 L CB 0.492 42.581 42.059 0.050 0.000 1.603 187 L HN 0.428 nan 8.230 nan 0.000 0.528 191 S N -0.016 115.675 115.700 -0.016 0.000 3.419 191 S HA 0.238 4.364 4.470 -0.573 0.000 0.350 191 S C 0.594 175.182 174.600 -0.021 0.000 1.128 191 S CA 1.856 60.047 58.200 -0.015 0.000 0.999 191 S CB -2.329 60.862 63.200 -0.015 0.000 0.923 191 S HN 1.635 nan 8.310 nan 0.000 0.522 192 L N -1.888 119.321 121.223 -0.024 0.000 2.849 192 L HA 0.948 4.944 4.340 -0.573 0.000 0.256 192 L C 0.144 176.999 176.870 -0.024 0.000 0.951 192 L CA 0.335 55.158 54.840 -0.027 0.000 1.003 192 L CB 0.205 42.237 42.059 -0.046 0.000 1.408 192 L HN 1.803 nan 8.230 nan 0.000 0.463 193 S N 2.849 118.541 115.700 -0.013 0.000 2.506 193 S HA 0.677 4.802 4.470 -0.573 0.000 0.291 193 S C 0.013 174.604 174.600 -0.015 0.000 1.230 193 S CA 0.158 58.353 58.200 -0.008 0.000 1.107 193 S CB -0.174 63.030 63.200 0.006 0.000 0.942 193 S HN 0.961 nan 8.310 nan 0.000 0.502 194 L N 3.261 124.472 121.223 -0.020 0.000 2.317 194 L HA 0.492 4.488 4.340 -0.573 0.000 0.281 194 L C 1.267 178.124 176.870 -0.021 0.000 1.024 194 L CA -0.791 54.032 54.840 -0.028 0.000 0.810 194 L CB 1.785 43.833 42.059 -0.019 0.000 1.240 194 L HN 0.743 nan 8.230 nan 0.000 0.427 195 R N 1.614 122.074 120.500 -0.067 0.000 2.206 195 R HA 0.135 4.131 4.340 -0.573 0.000 0.198 195 R C 0.939 177.281 176.300 0.070 0.000 0.986 195 R CA 0.165 56.245 56.100 -0.033 0.000 1.029 195 R CB 0.097 30.238 30.300 -0.264 0.000 0.966 195 R HN 0.758 nan 8.270 nan 0.000 0.487 196 G N 1.980 110.764 108.800 -0.026 0.000 2.391 196 G HA2 -0.120 3.496 3.960 -0.573 0.000 0.234 196 G HA3 -0.120 3.496 3.960 -0.573 0.000 0.234 196 G C -0.484 174.504 174.900 0.148 0.000 1.284 196 G CA -0.236 44.922 45.100 0.097 0.000 0.873 196 G HN 0.213 nan 8.290 nan 0.000 0.549 197 E N 0.179 120.490 120.200 0.186 0.000 2.398 197 E HA 0.294 4.300 4.350 -0.573 0.000 0.263 197 E C 0.029 176.701 176.600 0.120 0.000 1.046 197 E CA 0.093 56.578 56.400 0.141 0.000 0.908 197 E CB 0.461 30.237 29.700 0.128 0.000 0.963 197 E HN 0.253 nan 8.360 nan 0.000 0.431 198 S N 2.628 118.398 115.700 0.115 0.000 2.486 198 S HA 0.443 4.569 4.470 -0.573 0.000 0.144 198 S C -0.870 173.883 174.600 0.256 0.000 1.542 198 S CA -0.252 58.056 58.200 0.181 0.000 1.262 198 S CB 0.161 63.472 63.200 0.184 0.000 1.462 198 S HN 0.645 nan 8.310 nan 0.000 0.381 199 A N 3.975 126.898 122.820 0.172 0.000 2.351 199 A HA 0.718 4.694 4.320 -0.573 0.000 0.257 199 A C -2.399 175.264 177.584 0.132 0.000 1.087 199 A CA -1.186 50.941 52.037 0.151 0.000 0.798 199 A CB -0.021 19.041 19.000 0.105 0.000 1.033 199 A HN 0.519 nan 8.150 nan 0.000 0.488 200 P HA 0.307 nan 4.420 nan 0.000 0.276 200 P C -0.391 176.940 177.300 0.051 0.000 1.244 200 P CA -0.034 63.093 63.100 0.045 0.000 0.801 200 P CB 0.843 32.554 31.700 0.018 0.000 1.006 201 T N 0.567 115.149 114.554 0.047 0.000 2.925 201 T HA 0.580 4.586 4.350 -0.573 0.000 0.285 201 T C -0.084 174.641 174.700 0.043 0.000 1.021 201 T CA -0.310 61.823 62.100 0.054 0.000 1.042 201 T CB 0.952 69.868 68.868 0.081 0.000 1.037 201 T HN 0.542 nan 8.240 nan 0.000 0.481 202 T N -1.274 113.302 114.554 0.037 0.000 2.876 202 T HA 0.831 4.837 4.350 -0.573 0.000 0.289 202 T C -0.992 173.712 174.700 0.006 0.000 1.014 202 T CA -0.999 61.116 62.100 0.025 0.000 0.986 202 T CB 1.688 70.565 68.868 0.015 0.000 1.021 202 T HN 0.901 nan 8.240 nan 0.000 0.458 203 A N 1.964 124.792 122.820 0.015 0.000 2.532 203 A HA 0.627 4.603 4.320 -0.573 0.000 0.296 203 A C -0.414 177.213 177.584 0.072 0.000 1.058 203 A CA -0.981 51.030 52.037 -0.043 0.000 0.729 203 A CB 0.162 19.233 19.000 0.119 0.000 1.285 203 A HN 1.159 nan 8.150 nan 0.000 0.396 204 F N 0.879 120.858 119.950 0.048 0.000 3.004 204 F HA -0.161 4.022 4.527 -0.573 0.000 0.264 204 F C 1.653 177.472 175.800 0.033 0.000 0.979 204 F CA 1.966 59.991 58.000 0.042 0.000 0.896 204 F CB -1.281 37.747 39.000 0.046 0.000 0.813 204 F HN 2.247 nan 8.300 nan 0.000 0.804 205 G N -1.561 107.310 108.800 0.118 0.000 2.143 205 G HA2 0.139 3.755 3.960 -0.573 0.000 0.249 205 G HA3 0.139 3.755 3.960 -0.573 0.000 0.249 205 G C 0.125 175.066 174.900 0.068 0.000 0.981 205 G CA -0.014 45.138 45.100 0.088 0.000 0.665 205 G HN 1.676 nan 8.290 nan 0.000 0.528 206 A N -0.922 121.941 122.820 0.072 0.000 2.423 206 A HA 1.086 5.062 4.320 -0.573 0.000 0.304 206 A C 0.046 177.644 177.584 0.024 0.000 1.104 206 A CA 0.347 52.400 52.037 0.026 0.000 0.757 206 A CB 1.702 20.712 19.000 0.016 0.000 1.313 206 A HN 2.047 nan 8.150 nan 0.000 0.423 207 A N 0.278 123.091 122.820 -0.011 0.000 2.350 207 A HA 0.708 4.684 4.320 -0.573 0.000 0.324 207 A C -0.969 176.561 177.584 -0.090 0.000 1.118 207 A CA -0.477 51.558 52.037 -0.004 0.000 0.783 207 A CB 1.202 20.242 19.000 0.067 0.000 1.236 207 A HN 1.249 nan 8.150 nan 0.000 0.457 208 V N 2.398 122.274 119.914 -0.063 0.000 2.487 208 V HA 0.555 4.331 4.120 -0.573 0.000 0.298 208 V C -0.559 175.496 176.094 -0.066 0.000 1.028 208 V CA -0.483 61.750 62.300 -0.112 0.000 0.860 208 V CB 1.517 33.330 31.823 -0.018 0.000 0.991 208 V HN 0.675 nan 8.190 nan 0.000 0.427 209 V N 3.646 123.494 119.914 -0.111 0.000 2.588 209 V HA 0.863 4.639 4.120 -0.573 0.000 0.304 209 V C 0.608 176.683 176.094 -0.031 0.000 1.042 209 V CA -0.013 62.226 62.300 -0.100 0.000 0.877 209 V CB 1.526 33.209 31.823 -0.233 0.000 0.996 209 V HN 0.952 nan 8.190 nan 0.000 0.425 210 G N 1.843 110.674 108.800 0.052 0.000 3.008 210 G HA2 0.582 4.198 3.960 -0.573 0.000 0.181 210 G HA3 0.582 4.198 3.960 -0.573 0.000 0.181 210 G C 0.816 175.820 174.900 0.173 0.000 1.309 210 G CA -0.265 44.903 45.100 0.113 0.000 1.009 210 G HN 1.786 nan 8.290 nan 0.000 0.584 211 G N -0.597 108.319 108.800 0.193 0.000 2.283 211 G HA2 -0.217 3.399 3.960 -0.573 0.000 0.280 211 G HA3 -0.217 3.399 3.960 -0.573 0.000 0.280 211 G C 0.195 175.210 174.900 0.192 0.000 1.029 211 G CA 1.003 46.228 45.100 0.208 0.000 0.840 211 G HN 0.814 nan 8.290 nan 0.000 0.505 212 D N 0.351 120.844 120.400 0.154 0.000 3.018 212 D HA 0.203 4.499 4.640 -0.573 0.000 0.331 212 D C 0.803 177.151 176.300 0.080 0.000 1.334 212 D CA -0.236 53.832 54.000 0.113 0.000 0.900 212 D CB -1.114 39.736 40.800 0.083 0.000 1.059 212 D HN 0.415 nan 8.370 nan 0.000 0.498 213 N N 1.338 120.065 118.700 0.046 0.000 2.714 213 N HA -0.262 4.134 4.740 -0.573 0.000 0.253 213 N C 0.789 176.366 175.510 0.112 0.000 1.024 213 N CA 0.685 53.719 53.050 -0.027 0.000 0.726 213 N CB -0.928 37.528 38.487 -0.053 0.000 0.908 213 N HN 0.625 nan 8.380 nan 0.000 0.542 214 G N -0.065 108.897 108.800 0.271 0.000 2.159 214 G HA2 -0.330 3.286 3.960 -0.573 0.000 0.256 214 G HA3 -0.330 3.286 3.960 -0.573 0.000 0.256 214 G C -0.056 174.941 174.900 0.161 0.000 0.977 214 G CA 0.722 46.003 45.100 0.302 0.000 0.652 214 G HN 0.784 nan 8.290 nan 0.000 0.531 215 R N -0.419 120.161 120.500 0.133 0.000 2.711 215 R HA 0.723 4.719 4.340 -0.573 0.000 0.284 215 R C -0.875 175.490 176.300 0.108 0.000 0.968 215 R CA -0.626 55.538 56.100 0.107 0.000 0.924 215 R CB 1.954 32.304 30.300 0.083 0.000 1.162 215 R HN 0.137 nan 8.270 nan 0.000 0.465 216 V N 2.519 122.513 119.914 0.133 0.000 2.604 216 V HA 0.514 4.290 4.120 -0.573 0.000 0.305 216 V C -0.732 175.425 176.094 0.106 0.000 1.043 216 V CA -0.560 61.822 62.300 0.137 0.000 0.888 216 V CB 2.071 34.029 31.823 0.225 0.000 0.995 216 V HN 0.890 nan 8.190 nan 0.000 0.429 217 S N 2.326 117.954 115.700 -0.120 0.000 2.548 217 S HA 0.879 5.005 4.470 -0.573 0.000 0.286 217 S C -0.423 173.755 174.600 -0.703 0.000 1.098 217 S CA -0.547 57.436 58.200 -0.361 0.000 0.930 217 S CB 2.008 65.083 63.200 -0.208 0.000 1.070 217 S HN 1.087 nan 8.310 nan 0.000 0.480 218 A N 1.691 123.831 122.820 -1.134 0.000 2.331 218 A HA 0.851 4.827 4.320 -0.573 0.000 0.320 218 A C -0.360 176.871 177.584 -0.588 0.000 1.138 218 A CA -0.796 50.645 52.037 -0.993 0.000 0.790 218 A CB 0.673 18.697 19.000 -1.627 0.000 1.206 218 A HN 1.184 nan 8.150 nan 0.000 0.470 219 V N 0.820 120.511 119.914 -0.371 0.000 2.962 219 V HA 0.800 4.576 4.120 -0.573 0.000 0.313 219 V C -0.501 175.443 176.094 -0.250 0.000 1.099 219 V CA -1.038 61.073 62.300 -0.314 0.000 0.971 219 V CB 1.211 32.832 31.823 -0.336 0.000 1.028 219 V HN 0.717 nan 8.190 nan 0.000 0.430 223 Q N -0.607 118.990 119.800 -0.339 0.000 2.064 223 Q HA 0.589 4.585 4.340 -0.573 0.000 0.213 223 Q C 1.917 177.231 176.000 -1.144 0.000 0.779 223 Q CA 1.196 56.697 55.803 -0.503 0.000 1.032 223 Q CB 0.268 28.874 28.738 -0.220 0.000 1.203 223 Q HN 2.173 nan 8.270 nan 0.000 0.457 224 G N 0.667 108.423 108.800 -1.739 0.000 2.153 224 G HA2 -0.322 3.294 3.960 -0.573 0.000 0.252 224 G HA3 -0.322 3.294 3.960 -0.573 0.000 0.252 224 G C 0.428 174.868 174.900 -0.766 0.000 0.994 224 G CA 0.591 44.620 45.100 -1.785 0.000 0.698 224 G HN 0.915 nan 8.290 nan 0.000 0.521 228 W N 3.446 124.720 121.300 -0.043 0.000 3.137 228 W HA 0.671 4.986 4.660 -0.575 0.000 0.324 228 W C -1.725 174.773 176.519 -0.035 0.000 1.253 228 W CA -0.861 56.461 57.345 -0.038 0.000 1.183 228 W CB 1.032 30.470 29.460 -0.037 0.000 1.424 228 W HN 0.108 nan 8.180 nan 0.000 0.566 229 Q N 1.672 121.718 119.800 0.410 0.000 2.359 229 Q HA 0.606 4.602 4.340 -0.573 0.000 0.274 229 Q C -1.568 174.631 176.000 0.332 0.000 1.074 229 Q CA -0.876 55.115 55.803 0.314 0.000 0.810 229 Q CB 2.899 31.703 28.738 0.111 0.000 1.342 229 Q HN 0.350 nan 8.270 nan 0.000 0.427 230 Q N 0.821 120.805 119.800 0.307 0.000 2.289 230 Q HA 0.447 4.443 4.340 -0.573 0.000 0.270 230 Q C -1.718 174.345 176.000 0.104 0.000 1.038 230 Q CA -0.562 55.331 55.803 0.150 0.000 0.812 230 Q CB 2.076 30.852 28.738 0.062 0.000 1.300 230 Q HN 0.736 nan 8.270 nan 0.000 0.427 231 R N 4.213 124.748 120.500 0.058 0.000 2.347 231 R HA 0.305 4.301 4.340 -0.573 0.000 0.304 231 R C 0.606 176.921 176.300 0.026 0.000 1.072 231 R CA 0.218 56.349 56.100 0.053 0.000 0.980 231 R CB 0.216 30.543 30.300 0.045 0.000 0.986 231 R HN 0.886 nan 8.270 nan 0.000 0.448 232 I N 0.163 120.753 120.570 0.032 0.000 4.057 232 I HA 0.275 4.101 4.170 -0.573 0.000 0.334 232 I C -0.340 175.767 176.117 -0.017 0.000 1.308 232 I CA -0.392 60.903 61.300 -0.009 0.000 1.125 232 I CB 0.487 38.474 38.000 -0.021 0.000 1.034 232 I HN 0.485 nan 8.210 nan 0.000 0.401 233 S N -0.314 115.398 115.700 0.020 0.000 2.587 233 S HA 0.614 4.740 4.470 -0.573 0.000 0.269 233 S C -0.259 174.396 174.600 0.092 0.000 1.154 233 S CA -0.187 58.016 58.200 0.006 0.000 0.824 233 S CB 1.125 64.256 63.200 -0.115 0.000 1.118 233 S HN 0.509 nan 8.310 nan 0.000 0.462 234 Q N 0.622 120.477 119.800 0.090 0.000 2.793 234 Q HA 0.675 4.671 4.340 -0.573 0.000 0.220 234 Q C 0.911 177.045 176.000 0.222 0.000 1.123 234 Q CA 0.274 56.152 55.803 0.126 0.000 1.073 234 Q CB -0.790 28.007 28.738 0.098 0.000 1.315 234 Q HN 2.147 nan 8.270 nan 0.000 0.619 246 D N 2.401 122.805 120.400 0.007 0.000 2.772 246 D HA 0.471 4.767 4.640 -0.573 0.000 0.326 246 D C -0.780 175.551 176.300 0.052 0.000 1.207 246 D CA 0.033 54.018 54.000 -0.025 0.000 0.777 246 D CB 0.773 41.558 40.800 -0.025 0.000 1.169 246 D HN 0.357 nan 8.370 nan 0.000 0.506 247 V N 1.426 121.382 119.914 0.069 0.000 2.432 247 V HA 0.258 4.034 4.120 -0.573 0.000 0.275 247 V C 0.303 176.473 176.094 0.127 0.000 1.043 247 V CA -0.752 61.613 62.300 0.109 0.000 0.925 247 V CB 1.526 33.420 31.823 0.118 0.000 0.985 247 V HN 0.339 nan 8.190 nan 0.000 0.466 248 D N 3.761 124.247 120.400 0.143 0.000 2.393 248 D HA 0.096 4.392 4.640 -0.573 0.000 0.232 248 D C 1.195 177.595 176.300 0.167 0.000 1.192 248 D CA -0.096 53.986 54.000 0.137 0.000 0.882 248 D CB 1.395 42.253 40.800 0.096 0.000 1.038 248 D HN 0.731 nan 8.370 nan 0.000 0.499 249 T N -0.150 114.503 114.554 0.166 0.000 3.188 249 T HA 0.049 4.055 4.350 -0.573 0.000 0.250 249 T C 0.738 175.550 174.700 0.187 0.000 1.077 249 T CA -0.393 61.821 62.100 0.191 0.000 0.967 249 T CB -0.412 68.568 68.868 0.185 0.000 1.006 249 T HN 0.183 nan 8.240 nan 0.000 0.552 250 T N 5.227 119.870 114.554 0.150 0.000 2.831 250 T HA 0.196 4.202 4.350 -0.573 0.000 0.291 250 T C -2.375 172.411 174.700 0.143 0.000 0.981 250 T CA -0.580 61.592 62.100 0.120 0.000 1.174 250 T CB 0.405 69.305 68.868 0.054 0.000 0.929 250 T HN 0.285 nan 8.240 nan 0.000 0.532 251 P HA 0.335 nan 4.420 nan 0.000 0.274 251 P C -0.939 176.477 177.300 0.194 0.000 1.231 251 P CA -0.507 62.723 63.100 0.217 0.000 0.790 251 P CB 0.625 32.429 31.700 0.173 0.000 0.951 252 V N 2.847 122.945 119.914 0.307 0.000 2.444 252 V HA 0.251 4.027 4.120 -0.573 0.000 0.294 252 V C -0.120 176.192 176.094 0.363 0.000 1.022 252 V CA -0.674 61.785 62.300 0.265 0.000 0.850 252 V CB 2.074 34.034 31.823 0.227 0.000 0.992 252 V HN 0.198 nan 8.190 nan 0.000 0.426 253 V N 5.829 125.897 119.914 0.256 0.000 2.370 253 V HA 0.519 4.295 4.120 -0.573 0.000 0.279 253 V C -0.248 176.011 176.094 0.274 0.000 1.029 253 V CA -0.406 62.050 62.300 0.259 0.000 0.870 253 V CB 1.642 33.581 31.823 0.193 0.000 0.984 253 V HN 0.621 nan 8.190 nan 0.000 0.451 254 V N 4.114 124.245 119.914 0.362 0.000 2.482 254 V HA 0.401 4.177 4.120 -0.573 0.000 0.295 254 V C 0.197 176.465 176.094 0.289 0.000 1.026 254 V CA -1.067 61.427 62.300 0.324 0.000 0.856 254 V CB 1.270 33.311 31.823 0.364 0.000 1.001 254 V HN 1.022 nan 8.190 nan 0.000 0.424 255 N N 3.751 122.587 118.700 0.226 0.000 2.688 255 N HA -0.218 4.178 4.740 -0.573 0.000 0.258 255 N C 1.093 176.698 175.510 0.157 0.000 1.016 255 N CA 0.644 53.809 53.050 0.191 0.000 0.747 255 N CB -0.632 37.953 38.487 0.164 0.000 0.895 255 N HN 1.514 nan 8.380 nan 0.000 0.543 256 G N -2.027 106.877 108.800 0.173 0.000 2.155 256 G HA2 -0.297 3.319 3.960 -0.573 0.000 0.257 256 G HA3 -0.297 3.319 3.960 -0.573 0.000 0.257 256 G C 0.022 174.940 174.900 0.030 0.000 0.983 256 G CA 0.383 45.542 45.100 0.098 0.000 0.676 256 G HN 0.472 nan 8.290 nan 0.000 0.528 257 V N 0.101 120.030 119.914 0.024 0.000 2.604 257 V HA 0.634 4.410 4.120 -0.573 0.000 0.305 257 V C 0.324 176.287 176.094 -0.218 0.000 1.043 257 V CA -0.946 61.241 62.300 -0.188 0.000 0.888 257 V CB 2.168 33.795 31.823 -0.326 0.000 0.995 257 V HN 0.201 nan 8.190 nan 0.000 0.429 258 V N 5.098 124.838 119.914 -0.290 0.000 2.370 258 V HA 0.457 4.233 4.120 -0.573 0.000 0.279 258 V C -0.552 175.324 176.094 -0.364 0.000 1.029 258 V CA -0.268 61.952 62.300 -0.135 0.000 0.870 258 V CB 0.940 32.787 31.823 0.040 0.000 0.984 258 V HN 0.645 nan 8.190 nan 0.000 0.451 259 F N 3.426 123.421 119.950 0.074 0.000 2.420 259 F HA 0.774 4.959 4.527 -0.569 0.000 0.342 259 F C 0.488 176.359 175.800 0.118 0.000 1.113 259 F CA -0.348 57.653 58.000 0.003 0.000 1.059 259 F CB 1.666 40.725 39.000 0.098 0.000 1.128 259 F HN 0.543 nan 8.300 nan 0.000 0.475 260 A N 4.264 127.128 122.820 0.073 0.000 2.455 260 A HA 0.786 4.762 4.320 -0.573 0.000 0.300 260 A C -1.387 176.199 177.584 0.003 0.000 1.040 260 A CA -0.670 51.443 52.037 0.127 0.000 0.697 260 A CB 1.132 20.187 19.000 0.092 0.000 1.265 260 A HN 0.746 nan 8.150 nan 0.000 0.407 261 L N 1.690 122.983 121.223 0.116 0.000 2.325 261 L HA 0.707 4.703 4.340 -0.573 0.000 0.279 261 L C 0.723 177.632 176.870 0.064 0.000 1.054 261 L CA -0.475 54.397 54.840 0.054 0.000 0.804 261 L CB 1.784 43.931 42.059 0.147 0.000 1.200 261 L HN 0.856 nan 8.230 nan 0.000 0.436 262 A N 1.457 124.271 122.820 -0.010 0.000 2.282 262 A HA 0.362 4.338 4.320 -0.573 0.000 0.319 262 A C 0.467 178.016 177.584 -0.059 0.000 1.121 262 A CA -0.520 51.496 52.037 -0.035 0.000 0.836 262 A CB 0.412 19.308 19.000 -0.173 0.000 1.146 262 A HN 0.814 nan 8.150 nan 0.000 0.494 263 Y N 1.642 121.972 120.300 0.049 0.000 2.181 263 Y HA -0.345 3.861 4.550 -0.573 0.000 0.284 263 Y C 1.811 177.732 175.900 0.035 0.000 1.179 263 Y CA 2.089 60.215 58.100 0.043 0.000 1.179 263 Y CB -0.868 37.614 38.460 0.037 0.000 0.973 263 Y HN 0.691 nan 8.280 nan 0.000 0.519 264 N N 0.678 118.940 118.700 -0.731 0.000 2.171 264 N HA 0.045 4.441 4.740 -0.573 0.000 0.184 264 N C 1.623 177.027 175.510 -0.176 0.000 1.021 264 N CA 1.697 54.478 53.050 -0.448 0.000 0.854 264 N CB -0.733 37.391 38.487 -0.605 0.000 0.994 264 N HN 0.641 nan 8.380 nan 0.000 0.426 265 G N -0.829 107.875 108.800 -0.159 0.000 2.456 265 G HA2 -0.142 3.474 3.960 -0.573 0.000 0.208 265 G HA3 -0.142 3.474 3.960 -0.573 0.000 0.208 265 G C -0.823 174.037 174.900 -0.067 0.000 1.004 265 G CA -0.112 44.944 45.100 -0.072 0.000 0.791 265 G HN 0.706 nan 8.290 nan 0.000 0.537 266 N N 0.098 118.741 118.700 -0.095 0.000 2.492 266 N HA 0.663 5.059 4.740 -0.573 0.000 0.289 266 N C -0.804 174.656 175.510 -0.083 0.000 1.133 266 N CA -0.698 52.309 53.050 -0.071 0.000 0.961 266 N CB 2.663 41.109 38.487 -0.069 0.000 1.186 266 N HN 0.187 nan 8.380 nan 0.000 0.493 267 L N 0.716 121.895 121.223 -0.073 0.000 2.307 267 L HA 0.473 4.468 4.340 -0.573 0.000 0.284 267 L C -0.779 175.962 176.870 -0.216 0.000 1.023 267 L CA 0.121 54.874 54.840 -0.145 0.000 0.810 267 L CB 1.524 43.515 42.059 -0.114 0.000 1.231 267 L HN 0.652 nan 8.230 nan 0.000 0.423 268 T N 4.277 118.631 114.554 -0.334 0.000 2.876 268 T HA 0.813 4.819 4.350 -0.573 0.000 0.289 268 T C -0.713 173.554 174.700 -0.721 0.000 1.014 268 T CA -0.394 61.416 62.100 -0.483 0.000 0.986 268 T CB 1.646 70.346 68.868 -0.281 0.000 1.021 268 T HN 0.799 nan 8.240 nan 0.000 0.458 269 A N 3.492 125.629 122.820 -1.138 0.000 2.288 269 A HA 0.826 4.802 4.320 -0.573 0.000 0.320 269 A C -0.704 176.446 177.584 -0.724 0.000 1.217 269 A CA -0.639 50.708 52.037 -1.149 0.000 0.840 269 A CB 0.266 18.249 19.000 -1.695 0.000 1.179 269 A HN 0.801 nan 8.150 nan 0.000 0.504 270 L N 1.389 122.279 121.223 -0.554 0.000 2.354 270 L HA 0.397 4.393 4.340 -0.573 0.000 0.269 270 L C -0.367 176.279 176.870 -0.375 0.000 1.005 270 L CA -1.000 53.589 54.840 -0.418 0.000 0.819 270 L CB 2.040 43.888 42.059 -0.351 0.000 1.311 270 L HN 0.802 nan 8.230 nan 0.000 0.423 271 D N 0.943 121.125 120.400 -0.362 0.000 2.417 271 D HA 0.057 4.353 4.640 -0.573 0.000 0.250 271 D C 0.846 176.986 176.300 -0.267 0.000 1.166 271 D CA -0.291 53.540 54.000 -0.282 0.000 0.881 271 D CB 1.144 41.785 40.800 -0.266 0.000 1.164 271 D HN 0.431 nan 8.370 nan 0.000 0.467 272 L N 4.717 125.888 121.223 -0.087 0.000 2.042 272 L HA -0.135 3.861 4.340 -0.573 0.000 0.210 272 L C 1.823 178.822 176.870 0.215 0.000 1.076 272 L CA 1.729 56.637 54.840 0.113 0.000 0.749 272 L CB -0.153 41.994 42.059 0.148 0.000 0.893 272 L HN 0.494 nan 8.230 nan 0.000 0.432 273 R N -1.274 119.251 120.500 0.042 0.000 2.210 273 R HA 0.088 4.084 4.340 -0.573 0.000 0.203 273 R C 1.961 178.253 176.300 -0.013 0.000 1.010 273 R CA 0.968 57.125 56.100 0.095 0.000 1.008 273 R CB -0.080 30.222 30.300 0.004 0.000 0.923 273 R HN 0.621 nan 8.270 nan 0.000 0.469 274 S N -1.818 113.672 115.700 -0.349 0.000 2.549 274 S HA 0.189 4.315 4.470 -0.573 0.000 0.225 274 S C 1.407 175.358 174.600 -1.082 0.000 1.039 274 S CA 0.331 58.242 58.200 -0.481 0.000 0.942 274 S CB 1.174 64.201 63.200 -0.289 0.000 0.881 274 S HN 0.356 nan 8.310 nan 0.000 0.503 275 G N 1.439 109.267 108.800 -1.620 0.000 2.162 275 G HA2 -0.282 3.334 3.960 -0.573 0.000 0.260 275 G HA3 -0.282 3.334 3.960 -0.573 0.000 0.260 275 G C -0.132 174.262 174.900 -0.843 0.000 0.976 275 G CA 0.306 44.221 45.100 -1.976 0.000 0.655 275 G HN 0.639 nan 8.290 nan 0.000 0.533 276 Q N -0.129 119.336 119.800 -0.557 0.000 2.330 276 Q HA 0.480 4.476 4.340 -0.573 0.000 0.279 276 Q C 1.336 177.155 176.000 -0.303 0.000 1.024 276 Q CA -0.071 55.532 55.803 -0.334 0.000 0.900 276 Q CB 0.910 29.505 28.738 -0.239 0.000 1.221 276 Q HN 0.564 nan 8.270 nan 0.000 0.396 280 K N 1.715 122.314 120.400 0.332 0.000 2.498 280 K HA 0.613 4.589 4.320 -0.573 0.000 0.254 280 K C -1.453 175.335 176.600 0.313 0.000 0.933 280 K CA -0.864 55.528 56.287 0.175 0.000 0.806 280 K CB 2.911 35.427 32.500 0.027 0.000 1.301 280 K HN 0.522 nan 8.250 nan 0.000 0.432 281 R N 2.365 123.026 120.500 0.268 0.000 2.513 281 R HA 0.225 4.221 4.340 -0.573 0.000 0.301 281 R C -1.268 175.071 176.300 0.064 0.000 0.968 281 R CA -0.384 55.818 56.100 0.171 0.000 0.872 281 R CB 1.302 31.727 30.300 0.210 0.000 1.177 281 R HN 0.563 nan 8.270 nan 0.000 0.444 282 E N 4.739 124.956 120.200 0.028 0.000 2.223 282 E HA 0.147 4.153 4.350 -0.573 0.000 0.282 282 E C 0.014 176.610 176.600 -0.006 0.000 1.046 282 E CA 0.025 56.425 56.400 -0.000 0.000 0.857 282 E CB 1.066 30.763 29.700 -0.005 0.000 1.055 282 E HN 0.582 nan 8.360 nan 0.000 0.409 283 L N 2.146 123.360 121.223 -0.013 0.000 2.854 283 L HA 0.269 4.265 4.340 -0.573 0.000 0.249 283 L C 0.759 177.623 176.870 -0.011 0.000 1.091 283 L CA 0.138 54.970 54.840 -0.013 0.000 0.935 283 L CB 0.605 42.655 42.059 -0.016 0.000 1.367 283 L HN 0.786 nan 8.230 nan 0.000 0.524 284 G N 1.135 109.926 108.800 -0.015 0.000 2.977 284 G HA2 -0.246 3.370 3.960 -0.573 0.000 0.686 284 G HA3 -0.246 3.370 3.960 -0.573 0.000 0.686 284 G C 0.029 174.929 174.900 0.001 0.000 1.088 284 G CA 0.007 45.102 45.100 -0.008 0.000 0.845 284 G HN 0.133 nan 8.290 nan 0.000 0.565 285 S N -0.242 115.461 115.700 0.006 0.000 4.448 285 S HA 0.052 4.178 4.470 -0.573 0.000 0.534 285 S C 0.815 175.434 174.600 0.032 0.000 1.024 285 S CA 0.619 58.831 58.200 0.020 0.000 0.994 285 S CB -0.269 62.952 63.200 0.036 0.000 0.900 285 S HN 1.656 nan 8.310 nan 0.000 0.467 286 V N 6.766 126.703 119.914 0.039 0.000 2.513 286 V HA 0.341 4.117 4.120 -0.573 0.000 0.299 286 V C 0.852 177.003 176.094 0.095 0.000 1.035 286 V CA -0.807 61.530 62.300 0.062 0.000 0.889 286 V CB 2.077 33.934 31.823 0.057 0.000 0.988 286 V HN 0.853 nan 8.190 nan 0.000 0.440 287 N N 1.672 120.435 118.700 0.105 0.000 2.278 287 N HA 0.113 4.509 4.740 -0.573 0.000 0.181 287 N C -0.056 175.540 175.510 0.142 0.000 1.023 287 N CA 0.789 53.909 53.050 0.116 0.000 0.862 287 N CB 0.326 38.876 38.487 0.106 0.000 1.003 287 N HN 0.711 nan 8.380 nan 0.000 0.431 288 D N -1.078 119.417 120.400 0.158 0.000 2.736 288 D HA 0.270 4.566 4.640 -0.573 0.000 0.223 288 D C -1.180 175.259 176.300 0.232 0.000 1.231 288 D CA -0.464 53.625 54.000 0.147 0.000 0.818 288 D CB 2.344 43.187 40.800 0.073 0.000 1.587 288 D HN 0.036 nan 8.370 nan 0.000 0.463 289 F N -0.112 119.865 119.950 0.044 0.000 2.645 289 F HA 0.735 4.918 4.527 -0.574 0.000 0.310 289 F C -1.443 174.380 175.800 0.038 0.000 1.102 289 F CA -1.018 57.005 58.000 0.038 0.000 0.952 289 F CB 1.312 40.324 39.000 0.021 0.000 1.326 289 F HN 0.307 nan 8.300 nan 0.000 0.456 290 I N 0.204 120.812 120.570 0.063 0.000 3.108 290 I HA 0.913 4.739 4.170 -0.573 0.000 0.312 290 I C -1.692 174.516 176.117 0.152 0.000 1.095 290 I CA -1.549 59.739 61.300 -0.020 0.000 1.000 290 I CB 2.310 40.326 38.000 0.027 0.000 1.229 290 I HN 0.532 nan 8.210 nan 0.000 0.454 291 V N 2.025 121.977 119.914 0.064 0.000 2.577 291 V HA 0.562 4.338 4.120 -0.573 0.000 0.303 291 V C -1.085 175.034 176.094 0.042 0.000 1.042 291 V CA -0.255 62.034 62.300 -0.018 0.000 0.872 291 V CB 1.481 33.191 31.823 -0.189 0.000 0.998 291 V HN 0.878 nan 8.190 nan 0.000 0.423 292 D N 2.884 123.325 120.400 0.067 0.000 2.927 292 D HA 0.520 4.816 4.640 -0.573 0.000 0.219 292 D C 0.488 176.844 176.300 0.093 0.000 1.248 292 D CA 0.727 54.798 54.000 0.119 0.000 0.861 292 D CB 2.651 43.574 40.800 0.205 0.000 1.677 292 D HN 0.886 nan 8.370 nan 0.000 0.511 293 G N 4.063 112.910 108.800 0.078 0.000 2.622 293 G HA2 -0.335 3.281 3.960 -0.573 0.000 0.307 293 G HA3 -0.335 3.281 3.960 -0.573 0.000 0.307 293 G C 0.605 175.522 174.900 0.029 0.000 1.226 293 G CA 0.378 45.517 45.100 0.065 0.000 0.997 293 G HN 0.616 nan 8.290 nan 0.000 0.551 294 N N 2.056 120.762 118.700 0.010 0.000 2.276 294 N HA 0.171 4.567 4.740 -0.573 0.000 0.212 294 N C 0.715 176.159 175.510 -0.110 0.000 1.127 294 N CA 0.420 53.454 53.050 -0.026 0.000 0.834 294 N CB 0.366 38.846 38.487 -0.012 0.000 1.014 294 N HN 0.478 nan 8.380 nan 0.000 0.491 295 R N 0.028 120.418 120.500 -0.183 0.000 2.807 295 R HA 0.556 4.552 4.340 -0.573 0.000 0.276 295 R C -0.446 175.530 176.300 -0.540 0.000 0.979 295 R CA -0.663 55.178 56.100 -0.432 0.000 0.928 295 R CB 2.173 32.059 30.300 -0.690 0.000 1.191 295 R HN -0.068 nan 8.270 nan 0.000 0.471 296 I N 2.548 122.777 120.570 -0.568 0.000 2.354 296 I HA 0.303 4.129 4.170 -0.573 0.000 0.292 296 I C -0.978 174.805 176.117 -0.557 0.000 0.989 296 I CA -0.707 60.340 61.300 -0.421 0.000 1.188 296 I CB 0.940 38.783 38.000 -0.261 0.000 1.342 296 I HN 0.395 nan 8.210 nan 0.000 0.457 297 Y N 6.918 127.201 120.300 -0.029 0.000 2.335 297 Y HA 0.629 4.845 4.550 -0.557 0.000 0.338 297 Y C -0.192 175.728 175.900 0.035 0.000 0.977 297 Y CA -1.028 57.040 58.100 -0.052 0.000 1.114 297 Y CB 1.442 39.908 38.460 0.010 0.000 1.182 297 Y HN 0.363 nan 8.280 nan 0.000 0.463 298 L N 0.519 121.817 121.223 0.125 0.000 2.359 298 L HA 1.008 5.004 4.340 -0.573 0.000 0.256 298 L C -1.528 175.405 176.870 0.106 0.000 1.026 298 L CA -1.289 53.637 54.840 0.144 0.000 0.828 298 L CB 1.758 43.885 42.059 0.114 0.000 1.406 298 L HN 0.246 nan 8.230 nan 0.000 0.413 299 V N 1.612 121.592 119.914 0.111 0.000 2.483 299 V HA 0.502 4.278 4.120 -0.573 0.000 0.297 299 V C -0.796 175.342 176.094 0.074 0.000 1.027 299 V CA -0.337 62.015 62.300 0.086 0.000 0.855 299 V CB 1.301 33.178 31.823 0.089 0.000 0.995 299 V HN 1.049 nan 8.190 nan 0.000 0.424 300 D N 3.176 123.604 120.400 0.047 0.000 2.466 300 D HA 0.138 4.434 4.640 -0.573 0.000 0.262 300 D C 1.156 177.479 176.300 0.038 0.000 1.177 300 D CA -0.475 53.549 54.000 0.039 0.000 1.035 300 D CB 0.773 41.584 40.800 0.020 0.000 1.105 300 D HN 0.588 nan 8.370 nan 0.000 0.551 301 Q N -0.699 119.126 119.800 0.042 0.000 2.364 301 Q HA -0.110 3.886 4.340 -0.573 0.000 0.209 301 Q C 0.263 176.294 176.000 0.052 0.000 0.977 301 Q CA 1.057 56.895 55.803 0.059 0.000 0.885 301 Q CB -0.351 28.427 28.738 0.067 0.000 0.941 301 Q HN 0.310 nan 8.270 nan 0.000 0.464 302 N N 1.118 119.807 118.700 -0.019 0.000 2.270 302 N HA -0.003 4.393 4.740 -0.573 0.000 0.198 302 N C -0.702 174.645 175.510 -0.273 0.000 1.117 302 N CA 0.603 53.526 53.050 -0.213 0.000 0.845 302 N CB 0.428 38.774 38.487 -0.234 0.000 0.980 302 N HN 0.267 nan 8.380 nan 0.000 0.486 303 D N 0.218 120.567 120.400 -0.085 0.000 2.870 303 D HA -0.199 4.097 4.640 -0.573 0.000 0.228 303 D C 0.150 176.430 176.300 -0.034 0.000 1.147 303 D CA 0.541 54.519 54.000 -0.036 0.000 0.757 303 D CB -1.135 39.649 40.800 -0.026 0.000 1.091 303 D HN 0.387 nan 8.370 nan 0.000 0.429 304 R N 0.661 121.141 120.500 -0.033 0.000 2.340 304 R HA 0.389 4.385 4.340 -0.573 0.000 0.300 304 R C 0.239 176.567 176.300 0.048 0.000 1.069 304 R CA -0.382 55.719 56.100 0.003 0.000 0.984 304 R CB 0.929 31.225 30.300 -0.007 0.000 1.003 304 R HN -0.126 nan 8.270 nan 0.000 0.459 308 L N 1.498 122.409 121.223 -0.519 0.000 2.354 308 L HA 0.717 4.713 4.340 -0.573 0.000 0.264 308 L C 0.876 177.542 176.870 -0.339 0.000 1.008 308 L CA -0.906 53.717 54.840 -0.361 0.000 0.819 308 L CB 2.359 44.260 42.059 -0.263 0.000 1.339 308 L HN 0.934 nan 8.230 nan 0.000 0.420 309 T N -1.825 112.553 114.554 -0.293 0.000 2.930 309 T HA 0.148 4.154 4.350 -0.573 0.000 0.306 309 T C 1.010 175.564 174.700 -0.243 0.000 1.045 309 T CA -0.264 61.682 62.100 -0.256 0.000 1.134 309 T CB 1.108 69.828 68.868 -0.246 0.000 0.961 309 T HN 0.610 nan 8.240 nan 0.000 0.545 310 I N 1.080 121.567 120.570 -0.138 0.000 2.676 310 I HA -0.019 3.807 4.170 -0.573 0.000 0.259 310 I C 0.141 176.362 176.117 0.173 0.000 1.194 310 I CA 0.675 61.995 61.300 0.033 0.000 1.473 310 I CB -0.021 37.997 38.000 0.029 0.000 1.096 310 I HN 0.824 nan 8.210 nan 0.000 0.443 311 D N -0.133 120.221 120.400 -0.077 0.000 2.514 311 D HA 0.483 4.779 4.640 -0.573 0.000 0.267 311 D C 0.515 176.465 176.300 -0.583 0.000 1.165 311 D CA -0.134 53.770 54.000 -0.161 0.000 0.958 311 D CB 0.878 41.656 40.800 -0.037 0.000 0.992 311 D HN 0.227 nan 8.370 nan 0.000 0.506 312 G N 0.183 108.113 108.800 -1.451 0.000 2.738 312 G HA2 0.114 3.730 3.960 -0.573 0.000 0.195 312 G HA3 0.114 3.730 3.960 -0.573 0.000 0.195 312 G C 1.060 175.073 174.900 -1.478 0.000 1.001 312 G CA -0.085 44.184 45.100 -1.386 0.000 0.759 312 G HN 1.336 nan 8.290 nan 0.000 0.494 313 G N -0.521 107.425 108.800 -1.424 0.000 2.221 313 G HA2 0.005 3.621 3.960 -0.573 0.000 0.265 313 G HA3 0.005 3.621 3.960 -0.573 0.000 0.265 313 G C 0.382 175.048 174.900 -0.389 0.000 1.041 313 G CA 0.599 45.236 45.100 -0.771 0.000 0.807 313 G HN 1.541 nan 8.290 nan 0.000 0.502 314 V N 0.864 120.559 119.914 -0.365 0.000 2.614 314 V HA 0.385 4.161 4.120 -0.573 0.000 0.291 314 V C 1.303 177.272 176.094 -0.208 0.000 1.049 314 V CA 0.272 62.430 62.300 -0.237 0.000 1.038 314 V CB 1.337 33.036 31.823 -0.206 0.000 0.980 314 V HN 0.385 nan 8.190 nan 0.000 0.481 315 T N 6.484 120.941 114.554 -0.162 0.000 2.888 315 T HA 0.260 4.266 4.350 -0.573 0.000 0.301 315 T C 1.062 175.672 174.700 -0.150 0.000 1.001 315 T CA 0.055 62.055 62.100 -0.167 0.000 1.147 315 T CB 0.595 69.394 68.868 -0.114 0.000 0.931 315 T HN 0.461 nan 8.240 nan 0.000 0.541 316 L N 1.942 123.037 121.223 -0.213 0.000 2.362 316 L HA 0.398 4.394 4.340 -0.573 0.000 0.204 316 L C 0.506 177.398 176.870 0.037 0.000 1.060 316 L CA 0.104 54.869 54.840 -0.125 0.000 0.827 316 L CB 0.296 42.244 42.059 -0.185 0.000 1.027 316 L HN 0.724 nan 8.230 nan 0.000 0.474 317 W N -0.700 120.585 121.300 -0.025 0.000 3.066 317 W HA 0.550 4.866 4.660 -0.573 0.000 0.330 317 W C -1.313 175.194 176.519 -0.020 0.000 1.253 317 W CA -0.833 56.499 57.345 -0.021 0.000 1.187 317 W CB 0.771 30.223 29.460 -0.014 0.000 1.434 317 W HN -0.209 nan 8.180 nan 0.000 0.572 318 T N -0.040 114.778 114.554 0.440 0.000 2.893 318 T HA 0.449 4.455 4.350 -0.573 0.000 0.293 318 T C -1.175 173.715 174.700 0.316 0.000 1.027 318 T CA -0.642 61.660 62.100 0.336 0.000 0.988 318 T CB 2.568 71.512 68.868 0.127 0.000 1.043 318 T HN 0.457 nan 8.240 nan 0.000 0.461 319 Q N 1.265 121.233 119.800 0.281 0.000 2.357 319 Q HA 0.603 4.599 4.340 -0.573 0.000 0.266 319 Q C -0.395 175.629 176.000 0.040 0.000 1.021 319 Q CA -0.385 55.444 55.803 0.044 0.000 0.784 319 Q CB 1.369 30.056 28.738 -0.086 0.000 1.243 319 Q HN 0.698 nan 8.270 nan 0.000 0.465 320 S N 3.132 118.842 115.700 0.016 0.000 2.593 320 S HA 0.104 4.230 4.470 -0.573 0.000 0.236 320 S C -0.058 174.560 174.600 0.030 0.000 0.991 320 S CA -0.277 57.936 58.200 0.021 0.000 0.963 320 S CB 0.346 63.557 63.200 0.018 0.000 0.865 320 S HN 0.624 nan 8.310 nan 0.000 0.488 321 D N 1.607 122.048 120.400 0.068 0.000 2.363 321 D HA 0.125 4.421 4.640 -0.573 0.000 0.220 321 D C 0.982 177.324 176.300 0.071 0.000 0.994 321 D CA 0.578 54.647 54.000 0.114 0.000 0.890 321 D CB 0.136 41.101 40.800 0.275 0.000 0.906 321 D HN 0.376 nan 8.370 nan 0.000 0.530 322 L N 0.108 121.356 121.223 0.041 0.000 2.769 322 L HA 0.163 4.159 4.340 -0.573 0.000 0.240 322 L C -0.019 176.829 176.870 -0.036 0.000 1.163 322 L CA -0.558 54.259 54.840 -0.038 0.000 0.962 322 L CB 0.324 42.331 42.059 -0.086 0.000 1.258 322 L HN -0.122 nan 8.230 nan 0.000 0.513 323 L N 1.675 122.870 121.223 -0.046 0.000 2.640 323 L HA -0.117 3.879 4.340 -0.573 0.000 0.280 323 L C 1.060 177.881 176.870 -0.082 0.000 1.229 323 L CA 1.108 55.858 54.840 -0.151 0.000 0.919 323 L CB -0.854 41.128 42.059 -0.129 0.000 1.168 323 L HN 0.315 nan 8.230 nan 0.000 0.496 324 H N 2.283 121.373 119.070 0.035 0.000 3.080 324 H HA -0.185 4.027 4.556 -0.572 0.000 0.254 324 H C 1.435 176.787 175.328 0.040 0.000 1.179 324 H CA 1.185 57.255 56.048 0.037 0.000 1.144 324 H CB -0.777 29.003 29.762 0.030 0.000 1.261 324 H HN 0.662 nan 8.280 nan 0.000 0.333 325 R N 0.800 121.362 120.500 0.102 0.000 2.313 325 R HA 0.213 4.209 4.340 -0.573 0.000 0.199 325 R C 0.667 177.036 176.300 0.115 0.000 0.958 325 R CA 0.394 56.552 56.100 0.097 0.000 1.047 325 R CB 0.450 30.787 30.300 0.062 0.000 0.955 325 R HN 0.226 nan 8.270 nan 0.000 0.481 326 L N 1.577 122.869 121.223 0.115 0.000 3.133 326 L HA -0.183 3.813 4.340 -0.573 0.000 0.697 326 L C -0.650 176.298 176.870 0.131 0.000 1.093 326 L CA 0.003 54.917 54.840 0.124 0.000 1.305 326 L CB -1.361 40.773 42.059 0.125 0.000 1.841 326 L HN 0.190 nan 8.230 nan 0.000 0.896 327 L N 0.957 122.250 121.223 0.116 0.000 2.399 327 L HA 0.507 4.503 4.340 -0.573 0.000 0.266 327 L C 1.355 178.293 176.870 0.114 0.000 1.114 327 L CA -0.171 54.742 54.840 0.123 0.000 0.804 327 L CB 1.486 43.605 42.059 0.099 0.000 1.146 327 L HN 0.576 nan 8.230 nan 0.000 0.451 328 T N -1.186 113.430 114.554 0.102 0.000 2.698 328 T HA 0.187 4.193 4.350 -0.573 0.000 0.295 328 T C 0.506 175.227 174.700 0.036 0.000 1.007 328 T CA -0.717 61.418 62.100 0.058 0.000 0.980 328 T CB 0.855 69.724 68.868 0.003 0.000 1.036 328 T HN 0.689 nan 8.240 nan 0.000 0.526 329 S N 1.355 117.057 115.700 0.004 0.000 2.584 329 S HA 0.385 4.511 4.470 -0.573 0.000 0.270 329 S C -2.352 172.229 174.600 -0.032 0.000 1.346 329 S CA -1.086 57.109 58.200 -0.008 0.000 1.018 329 S CB -0.150 63.025 63.200 -0.041 0.000 0.899 329 S HN 0.827 nan 8.310 nan 0.000 0.542 330 P HA 0.535 nan 4.420 nan 0.000 0.282 330 P C -0.995 176.265 177.300 -0.067 0.000 1.259 330 P CA -0.622 62.459 63.100 -0.031 0.000 0.826 330 P CB 1.434 33.148 31.700 0.024 0.000 1.064 331 V N 2.372 122.226 119.914 -0.100 0.000 3.049 331 V HA 0.418 4.194 4.120 -0.573 0.000 0.309 331 V C -0.942 175.099 176.094 -0.088 0.000 1.148 331 V CA -1.231 61.012 62.300 -0.094 0.000 0.990 331 V CB 2.176 33.922 31.823 -0.127 0.000 1.039 331 V HN 0.322 nan 8.190 nan 0.000 0.430 332 L N 5.044 126.242 121.223 -0.042 0.000 2.312 332 L HA 0.569 4.565 4.340 -0.573 0.000 0.281 332 L C -1.363 175.558 176.870 0.086 0.000 1.070 332 L CA -0.454 54.375 54.840 -0.018 0.000 0.805 332 L CB 1.351 43.403 42.059 -0.011 0.000 1.174 332 L HN 0.767 nan 8.230 nan 0.000 0.434 333 Y N 4.001 124.256 120.300 -0.074 0.000 2.358 333 Y HA 0.193 4.463 4.550 -0.467 0.000 0.324 333 Y C 0.243 176.172 175.900 0.048 0.000 1.123 333 Y CA -1.222 56.858 58.100 -0.033 0.000 1.067 333 Y CB 0.979 39.382 38.460 -0.095 0.000 1.230 333 Y HN 0.699 nan 8.280 nan 0.000 0.429 334 N N 3.881 122.294 118.700 -0.478 0.000 2.735 334 N HA -0.188 4.208 4.740 -0.573 0.000 0.248 334 N C 0.828 176.252 175.510 -0.144 0.000 1.083 334 N CA 2.398 55.216 53.050 -0.386 0.000 0.703 334 N CB -1.175 37.011 38.487 -0.501 0.000 1.005 334 N HN 1.816 nan 8.380 nan 0.000 0.550 335 G N -1.984 106.772 108.800 -0.074 0.000 2.234 335 G HA2 -0.350 3.266 3.960 -0.573 0.000 0.260 335 G HA3 -0.350 3.266 3.960 -0.573 0.000 0.260 335 G C 0.117 175.030 174.900 0.021 0.000 0.987 335 G CA 0.525 45.614 45.100 -0.019 0.000 0.625 335 G HN 0.736 nan 8.290 nan 0.000 0.532 336 N N -0.621 118.119 118.700 0.067 0.000 2.477 336 N HA 0.684 5.080 4.740 -0.573 0.000 0.284 336 N C -0.661 174.861 175.510 0.019 0.000 1.182 336 N CA -0.818 52.303 53.050 0.118 0.000 0.949 336 N CB 1.631 40.331 38.487 0.356 0.000 1.204 336 N HN 0.160 nan 8.380 nan 0.000 0.526 337 L N 1.495 122.703 121.223 -0.026 0.000 2.307 337 L HA 0.512 4.508 4.340 -0.573 0.000 0.282 337 L C -1.184 175.634 176.870 -0.087 0.000 1.051 337 L CA -0.400 54.377 54.840 -0.106 0.000 0.804 337 L CB 1.239 43.214 42.059 -0.140 0.000 1.197 337 L HN 0.247 nan 8.230 nan 0.000 0.431 338 V N 5.338 125.142 119.914 -0.184 0.000 2.588 338 V HA 0.712 4.488 4.120 -0.573 0.000 0.304 338 V C -0.686 175.286 176.094 -0.204 0.000 1.042 338 V CA -0.609 61.490 62.300 -0.335 0.000 0.877 338 V CB 2.021 33.449 31.823 -0.658 0.000 0.996 338 V HN 0.633 nan 8.190 nan 0.000 0.425 339 V N 1.367 121.215 119.914 -0.111 0.000 2.925 339 V HA 1.042 4.818 4.120 -0.573 0.000 0.311 339 V C 0.160 176.271 176.094 0.028 0.000 1.104 339 V CA -0.429 61.857 62.300 -0.024 0.000 0.954 339 V CB 1.647 33.520 31.823 0.083 0.000 1.022 339 V HN 0.934 nan 8.190 nan 0.000 0.427 340 G N 1.645 110.449 108.800 0.006 0.000 2.461 340 G HA2 0.730 4.346 3.960 -0.573 0.000 0.329 340 G HA3 0.730 4.346 3.960 -0.573 0.000 0.329 340 G C -1.239 173.840 174.900 0.298 0.000 1.170 340 G CA -0.065 45.117 45.100 0.136 0.000 0.935 340 G HN 1.151 nan 8.290 nan 0.000 0.492 341 D N -2.661 117.980 120.400 0.402 0.000 2.585 341 D HA 0.363 4.659 4.640 -0.573 0.000 0.254 341 D C 1.234 177.677 176.300 0.238 0.000 1.067 341 D CA -0.007 54.179 54.000 0.311 0.000 1.090 341 D CB 0.945 41.944 40.800 0.332 0.000 1.408 341 D HN 0.354 nan 8.370 nan 0.000 0.554 342 S N -1.360 114.440 115.700 0.167 0.000 2.515 342 S HA -0.083 4.043 4.470 -0.573 0.000 0.231 342 S C 0.894 175.519 174.600 0.042 0.000 0.987 342 S CA 0.434 58.690 58.200 0.094 0.000 0.936 342 S CB -0.488 62.767 63.200 0.091 0.000 0.766 342 S HN 0.537 nan 8.310 nan 0.000 0.528 343 E N 0.651 120.913 120.200 0.105 0.000 2.474 343 E HA 0.221 4.227 4.350 -0.573 0.000 0.194 343 E C 0.981 177.534 176.600 -0.077 0.000 1.041 343 E CA 0.305 56.763 56.400 0.098 0.000 0.874 343 E CB 0.192 30.068 29.700 0.293 0.000 0.914 343 E HN 0.726 nan 8.360 nan 0.000 0.498 344 G N 1.224 109.919 108.800 -0.176 0.000 2.130 344 G HA2 -0.253 3.363 3.960 -0.573 0.000 0.216 344 G HA3 -0.253 3.363 3.960 -0.573 0.000 0.216 344 G C -0.389 174.272 174.900 -0.398 0.000 0.999 344 G CA -0.227 44.526 45.100 -0.579 0.000 0.686 344 G HN 0.176 nan 8.290 nan 0.000 0.515 345 Y N -0.736 119.544 120.300 -0.033 0.000 2.419 345 Y HA 0.728 4.931 4.550 -0.579 0.000 0.328 345 Y C 0.967 176.812 175.900 -0.092 0.000 1.162 345 Y CA -0.963 57.075 58.100 -0.103 0.000 1.174 345 Y CB 1.327 39.636 38.460 -0.252 0.000 1.228 345 Y HN 0.099 nan 8.280 nan 0.000 0.473 346 L N 3.710 124.915 121.223 -0.031 0.000 2.317 346 L HA 0.433 4.429 4.340 -0.573 0.000 0.281 346 L C -0.681 176.037 176.870 -0.254 0.000 1.024 346 L CA -0.747 54.016 54.840 -0.127 0.000 0.810 346 L CB 1.047 43.066 42.059 -0.068 0.000 1.240 346 L HN 0.599 nan 8.230 nan 0.000 0.427 347 H N 1.797 120.901 119.070 0.057 0.000 2.505 347 H HA 0.229 4.440 4.556 -0.575 0.000 0.338 347 H C -1.411 173.990 175.328 0.123 0.000 1.057 347 H CA -0.564 55.569 56.048 0.143 0.000 1.202 347 H CB 1.383 31.221 29.762 0.128 0.000 1.466 347 H HN 0.452 nan 8.280 nan 0.000 0.499 348 W N 3.805 125.239 121.300 0.223 0.000 2.376 348 W HA 0.504 4.759 4.660 -0.675 0.000 0.312 348 W C -0.077 176.586 176.519 0.240 0.000 1.060 348 W CA -0.449 57.023 57.345 0.212 0.000 1.221 348 W CB 0.704 30.280 29.460 0.193 0.000 1.281 348 W HN 0.343 nan 8.180 nan 0.000 0.456 349 I N 3.684 124.439 120.570 0.309 0.000 2.465 349 I HA 0.156 3.982 4.170 -0.573 0.000 0.291 349 I C 0.123 176.254 176.117 0.023 0.000 1.014 349 I CA -1.181 60.182 61.300 0.106 0.000 1.093 349 I CB 1.457 39.460 38.000 0.006 0.000 1.267 349 I HN 0.307 nan 8.210 nan 0.000 0.431 350 N N 4.885 123.538 118.700 -0.077 0.000 2.452 350 N HA 0.007 4.403 4.740 -0.573 0.000 0.266 350 N C 0.986 176.410 175.510 -0.144 0.000 1.209 350 N CA 0.004 53.005 53.050 -0.083 0.000 0.929 350 N CB 1.588 40.004 38.487 -0.119 0.000 1.063 350 N HN 0.559 nan 8.380 nan 0.000 0.472 351 V N 1.525 121.450 119.914 0.019 0.000 2.913 351 V HA -0.056 3.720 4.120 -0.573 0.000 0.260 351 V C 1.603 177.936 176.094 0.398 0.000 1.098 351 V CA 1.178 63.620 62.300 0.238 0.000 1.121 351 V CB -0.308 31.628 31.823 0.187 0.000 0.714 351 V HN 0.469 nan 8.190 nan 0.000 0.487 352 E N 2.009 122.286 120.200 0.128 0.000 2.112 352 E HA -0.086 3.920 4.350 -0.573 0.000 0.190 352 E C 1.546 178.157 176.600 0.018 0.000 0.979 352 E CA 1.655 58.136 56.400 0.135 0.000 0.814 352 E CB -0.109 29.621 29.700 0.051 0.000 0.762 352 E HN 1.010 nan 8.360 nan 0.000 0.460 353 D N -2.671 117.485 120.400 -0.406 0.000 2.516 353 D HA 0.145 4.441 4.640 -0.573 0.000 0.241 353 D C 1.238 176.810 176.300 -1.214 0.000 1.246 353 D CA 0.649 54.298 54.000 -0.586 0.000 0.808 353 D CB 0.322 40.968 40.800 -0.258 0.000 1.147 353 D HN 0.142 nan 8.370 nan 0.000 0.527 354 G N 0.719 108.410 108.800 -1.849 0.000 2.205 354 G HA2 -0.313 3.303 3.960 -0.573 0.000 0.261 354 G HA3 -0.313 3.303 3.960 -0.573 0.000 0.261 354 G C 0.342 174.652 174.900 -0.983 0.000 0.980 354 G CA 0.078 43.946 45.100 -2.053 0.000 0.632 354 G HN 0.413 nan 8.290 nan 0.000 0.533 355 R N -0.522 119.577 120.500 -0.668 0.000 2.679 355 R HA 0.484 4.480 4.340 -0.573 0.000 0.269 355 R C 0.093 176.152 176.300 -0.402 0.000 1.076 355 R CA -0.298 55.505 56.100 -0.495 0.000 1.160 355 R CB 0.245 30.384 30.300 -0.269 0.000 1.054 355 R HN 0.109 nan 8.270 nan 0.000 0.507 356 F N 0.260 120.162 119.950 -0.080 0.000 2.429 356 F HA 0.019 4.195 4.527 -0.585 0.000 0.348 356 F C 1.559 177.349 175.800 -0.017 0.000 1.109 356 F CA -0.367 57.623 58.000 -0.016 0.000 1.232 356 F CB 0.746 39.751 39.000 0.008 0.000 1.157 356 F HN 0.298 nan 8.300 nan 0.000 0.564 357 V N -0.820 119.229 119.914 0.224 0.000 3.645 357 V HA 0.766 4.542 4.120 -0.573 0.000 0.275 357 V C 0.372 176.354 176.094 -0.186 0.000 1.356 357 V CA 0.431 62.775 62.300 0.073 0.000 1.051 357 V CB -0.364 31.568 31.823 0.183 0.000 0.828 357 V HN 0.831 nan 8.190 nan 0.000 0.441 358 A N -0.259 122.487 122.820 -0.122 0.000 2.586 358 A HA 0.767 4.742 4.320 -0.573 0.000 0.291 358 A C -1.398 176.145 177.584 -0.069 0.000 1.062 358 A CA -0.425 51.376 52.037 -0.393 0.000 0.666 358 A CB 1.760 20.027 19.000 -1.222 0.000 1.281 358 A HN 0.342 nan 8.150 nan 0.000 0.421 359 Q N 0.025 119.744 119.800 -0.135 0.000 2.391 359 Q HA 0.604 4.600 4.340 -0.573 0.000 0.279 359 Q C -1.787 174.201 176.000 -0.020 0.000 1.028 359 Q CA -0.505 55.285 55.803 -0.022 0.000 0.836 359 Q CB 2.044 30.717 28.738 -0.107 0.000 1.414 359 Q HN 0.969 nan 8.270 nan 0.000 0.397 360 Q N 1.950 121.790 119.800 0.067 0.000 2.340 360 Q HA 0.493 4.489 4.340 -0.573 0.000 0.276 360 Q C -1.745 174.284 176.000 0.049 0.000 1.048 360 Q CA -1.100 54.736 55.803 0.056 0.000 0.832 360 Q CB 1.993 30.765 28.738 0.058 0.000 1.373 360 Q HN 0.323 nan 8.270 nan 0.000 0.409 361 K N 1.565 121.928 120.400 -0.061 0.000 2.258 361 K HA 0.374 4.350 4.320 -0.573 0.000 0.284 361 K C -0.593 175.834 176.600 -0.288 0.000 1.051 361 K CA -0.098 55.960 56.287 -0.381 0.000 0.923 361 K CB 1.303 33.562 32.500 -0.401 0.000 1.046 361 K HN 0.607 nan 8.250 nan 0.000 0.474 362 V N 2.149 121.846 119.914 -0.361 0.000 2.948 362 V HA 0.218 3.994 4.120 -0.573 0.000 0.234 362 V C 0.120 175.914 176.094 -0.499 0.000 1.205 362 V CA 0.458 62.533 62.300 -0.375 0.000 1.234 362 V CB 0.135 31.786 31.823 -0.288 0.000 1.020 362 V HN 0.888 nan 8.190 nan 0.000 0.491 363 D N -0.439 119.626 120.400 -0.558 0.000 2.756 363 D HA 0.218 4.514 4.640 -0.573 0.000 0.226 363 D C 0.405 176.466 176.300 -0.397 0.000 1.186 363 D CA 0.611 54.343 54.000 -0.447 0.000 0.845 363 D CB 2.599 43.073 40.800 -0.544 0.000 1.610 363 D HN 0.141 nan 8.370 nan 0.000 0.465 364 S N 0.607 116.171 115.700 -0.227 0.000 2.486 364 S HA -0.080 4.046 4.470 -0.573 0.000 0.220 364 S C 1.724 176.228 174.600 -0.159 0.000 1.011 364 S CA 0.909 58.999 58.200 -0.183 0.000 0.921 364 S CB -0.105 63.031 63.200 -0.107 0.000 0.785 364 S HN 0.407 nan 8.310 nan 0.000 0.517 365 S N 1.074 116.681 115.700 -0.154 0.000 2.496 365 S HA 0.479 4.605 4.470 -0.573 0.000 0.224 365 S C 1.215 175.721 174.600 -0.158 0.000 0.996 365 S CA 0.263 58.395 58.200 -0.114 0.000 0.927 365 S CB -0.833 62.331 63.200 -0.060 0.000 0.774 365 S HN 1.554 nan 8.310 nan 0.000 0.524 366 G N 0.359 108.967 108.800 -0.321 0.000 2.663 366 G HA2 0.073 3.689 3.960 -0.573 0.000 0.686 366 G HA3 0.073 3.689 3.960 -0.573 0.000 0.686 366 G C -0.895 173.760 174.900 -0.409 0.000 1.288 366 G CA -0.759 44.116 45.100 -0.374 0.000 0.836 366 G HN 0.259 nan 8.290 nan 0.000 0.584 367 F N 0.117 120.072 119.950 0.008 0.000 2.470 367 F HA 0.818 5.005 4.527 -0.568 0.000 0.329 367 F C 1.321 177.135 175.800 0.025 0.000 1.072 367 F CA -0.297 57.707 58.000 0.008 0.000 0.989 367 F CB 2.103 41.096 39.000 -0.012 0.000 1.193 367 F HN 0.731 nan 8.300 nan 0.000 0.481 368 Q N -0.312 119.631 119.800 0.238 0.000 2.439 368 Q HA 0.059 4.055 4.340 -0.573 0.000 0.193 368 Q C 0.147 176.188 176.000 0.067 0.000 0.724 368 Q CA 0.288 56.167 55.803 0.127 0.000 0.919 368 Q CB 0.807 29.592 28.738 0.078 0.000 1.289 368 Q HN 0.824 nan 8.270 nan 0.000 0.440 369 T N 0.036 114.621 114.554 0.052 0.000 2.816 369 T HA 0.271 4.277 4.350 -0.573 0.000 0.282 369 T C 0.143 174.823 174.700 -0.033 0.000 0.993 369 T CA -0.659 61.443 62.100 0.003 0.000 0.994 369 T CB 1.114 70.007 68.868 0.041 0.000 1.025 369 T HN 0.330 nan 8.240 nan 0.000 0.529 370 E N 1.277 121.415 120.200 -0.102 0.000 2.338 370 E HA 0.332 4.338 4.350 -0.573 0.000 0.272 370 E C -2.435 174.063 176.600 -0.169 0.000 1.029 370 E CA -2.068 54.233 56.400 -0.164 0.000 0.872 370 E CB 0.138 29.684 29.700 -0.258 0.000 1.015 370 E HN 0.402 nan 8.360 nan 0.000 0.417 371 P HA 0.026 nan 4.420 nan 0.000 0.272 371 P C -0.694 176.495 177.300 -0.184 0.000 1.230 371 P CA -0.411 62.545 63.100 -0.241 0.000 0.788 371 P CB 0.912 32.426 31.700 -0.310 0.000 0.949 372 V N 1.329 121.145 119.914 -0.165 0.000 2.531 372 V HA 0.583 4.359 4.120 -0.573 0.000 0.301 372 V C -0.036 175.983 176.094 -0.125 0.000 1.034 372 V CA -0.731 61.510 62.300 -0.100 0.000 0.865 372 V CB 1.582 33.397 31.823 -0.014 0.000 0.995 372 V HN 0.750 nan 8.190 nan 0.000 0.424 373 A N 4.102 126.874 122.820 -0.079 0.000 2.291 373 A HA 0.994 4.970 4.320 -0.573 0.000 0.311 373 A C -0.169 177.437 177.584 0.037 0.000 1.224 373 A CA -0.018 51.997 52.037 -0.038 0.000 0.821 373 A CB 1.207 20.231 19.000 0.041 0.000 1.172 373 A HN 1.590 nan 8.150 nan 0.000 0.494 374 A N 2.508 125.361 122.820 0.055 0.000 2.589 374 A HA 0.663 4.639 4.320 -0.573 0.000 0.296 374 A C -0.623 177.012 177.584 0.086 0.000 1.062 374 A CA -0.450 51.629 52.037 0.071 0.000 0.686 374 A CB 0.606 19.642 19.000 0.059 0.000 1.282 374 A HN 0.946 nan 8.150 nan 0.000 0.404 375 D N 0.692 121.141 120.400 0.082 0.000 2.702 375 D HA -0.178 4.118 4.640 -0.573 0.000 0.233 375 D C 1.195 177.553 176.300 0.098 0.000 1.164 375 D CA 3.063 57.110 54.000 0.079 0.000 0.638 375 D CB -1.271 39.571 40.800 0.070 0.000 1.041 375 D HN 2.239 nan 8.370 nan 0.000 0.422 376 G N -1.023 107.855 108.800 0.131 0.000 2.162 376 G HA2 -0.359 3.257 3.960 -0.573 0.000 0.260 376 G HA3 -0.359 3.257 3.960 -0.573 0.000 0.260 376 G C 0.325 175.390 174.900 0.275 0.000 0.976 376 G CA 0.808 46.010 45.100 0.170 0.000 0.655 376 G HN 0.512 nan 8.290 nan 0.000 0.533 377 K N -0.826 119.699 120.400 0.209 0.000 2.281 377 K HA 0.772 4.748 4.320 -0.573 0.000 0.242 377 K C -1.100 175.407 176.600 -0.156 0.000 0.971 377 K CA -1.120 55.218 56.287 0.085 0.000 0.834 377 K CB 2.298 34.823 32.500 0.041 0.000 1.181 377 K HN 0.175 nan 8.250 nan 0.000 0.435 378 L N 2.933 123.895 121.223 -0.434 0.000 2.372 378 L HA 0.440 4.436 4.340 -0.573 0.000 0.274 378 L C -1.678 174.957 176.870 -0.391 0.000 0.988 378 L CA -0.359 54.100 54.840 -0.635 0.000 0.833 378 L CB 0.962 42.324 42.059 -1.162 0.000 1.236 378 L HN 0.498 nan 8.230 nan 0.000 0.410 379 L N 5.916 126.962 121.223 -0.294 0.000 2.342 379 L HA 0.694 4.690 4.340 -0.573 0.000 0.271 379 L C -0.675 176.059 176.870 -0.225 0.000 1.008 379 L CA -0.687 54.010 54.840 -0.237 0.000 0.818 379 L CB 2.187 44.166 42.059 -0.132 0.000 1.296 379 L HN 0.630 nan 8.230 nan 0.000 0.427 380 I N 1.430 121.886 120.570 -0.189 0.000 2.775 380 I HA 0.265 4.091 4.170 -0.573 0.000 0.295 380 I C -1.433 174.697 176.117 0.023 0.000 1.287 380 I CA -0.226 60.956 61.300 -0.197 0.000 1.029 380 I CB 2.598 40.274 38.000 -0.540 0.000 1.282 380 I HN 0.688 nan 8.210 nan 0.000 0.426 381 Q N 5.476 125.325 119.800 0.082 0.000 2.307 381 Q HA 0.744 4.740 4.340 -0.573 0.000 0.262 381 Q C -0.828 175.377 176.000 0.342 0.000 0.961 381 Q CA -0.611 55.312 55.803 0.200 0.000 0.882 381 Q CB 1.938 30.748 28.738 0.120 0.000 1.264 381 Q HN 0.777 nan 8.270 nan 0.000 0.446 382 A N 3.442 126.509 122.820 0.412 0.000 2.287 382 A HA 0.209 4.185 4.320 -0.573 0.000 0.273 382 A C 0.529 178.208 177.584 0.159 0.000 1.091 382 A CA -0.253 51.974 52.037 0.316 0.000 0.817 382 A CB 0.520 19.634 19.000 0.191 0.000 1.069 382 A HN 1.006 nan 8.150 nan 0.000 0.492 383 K N -0.004 120.446 120.400 0.084 0.000 2.113 383 K HA -0.182 3.794 4.320 -0.573 0.000 0.208 383 K C 0.860 177.492 176.600 0.054 0.000 1.047 383 K CA 1.865 58.189 56.287 0.061 0.000 0.928 383 K CB -0.123 32.396 32.500 0.031 0.000 0.716 383 K HN 0.870 nan 8.250 nan 0.000 0.446 384 D N -1.170 119.255 120.400 0.042 0.000 2.349 384 D HA -0.012 4.284 4.640 -0.573 0.000 0.224 384 D C 1.102 177.426 176.300 0.039 0.000 1.029 384 D CA 0.951 54.972 54.000 0.036 0.000 0.879 384 D CB 0.354 41.166 40.800 0.020 0.000 0.906 384 D HN 0.312 nan 8.370 nan 0.000 0.528 385 G N -0.716 108.117 108.800 0.056 0.000 2.238 385 G HA2 -0.239 3.377 3.960 -0.573 0.000 0.217 385 G HA3 -0.239 3.377 3.960 -0.573 0.000 0.217 385 G C 0.424 175.346 174.900 0.037 0.000 0.996 385 G CA 0.079 45.206 45.100 0.044 0.000 0.632 385 G HN 0.431 nan 8.290 nan 0.000 0.503 386 T N 1.900 116.475 114.554 0.035 0.000 2.867 386 T HA 0.438 4.444 4.350 -0.573 0.000 0.297 386 T C 0.531 175.200 174.700 -0.053 0.000 0.989 386 T CA 0.256 62.323 62.100 -0.056 0.000 1.159 386 T CB 2.076 70.873 68.868 -0.119 0.000 0.928 386 T HN 0.510 nan 8.240 nan 0.000 0.538 387 V N 4.638 124.487 119.914 -0.109 0.000 2.481 387 V HA 0.396 4.172 4.120 -0.573 0.000 0.286 387 V C -0.675 175.244 176.094 -0.292 0.000 1.042 387 V CA -0.734 61.538 62.300 -0.047 0.000 0.928 387 V CB 0.526 32.398 31.823 0.082 0.000 0.986 387 V HN 0.758 nan 8.190 nan 0.000 0.462 388 Y N 1.840 122.028 120.300 -0.187 0.000 2.429 388 Y HA 0.555 4.761 4.550 -0.574 0.000 0.342 388 Y C 0.437 175.894 175.900 -0.740 0.000 1.004 388 Y CA -0.398 57.466 58.100 -0.394 0.000 1.075 388 Y CB 2.226 40.584 38.460 -0.170 0.000 1.214 388 Y HN 0.559 nan 8.280 nan 0.000 0.455 389 S N 3.769 118.846 115.700 -1.038 0.000 2.451 389 S HA 0.684 4.810 4.470 -0.573 0.000 0.301 389 S C -1.118 173.217 174.600 -0.442 0.000 1.116 389 S CA -0.584 57.082 58.200 -0.890 0.000 1.093 389 S CB 0.166 62.526 63.200 -1.400 0.000 1.017 389 S HN 0.447 nan 8.310 nan 0.000 0.482 390 I N 4.244 124.657 120.570 -0.262 0.000 2.441 390 I HA 0.360 4.186 4.170 -0.573 0.000 0.295 390 I C 0.541 176.672 176.117 0.024 0.000 0.994 390 I CA -0.498 60.753 61.300 -0.082 0.000 1.144 390 I CB 1.436 39.409 38.000 -0.045 0.000 1.314 390 I HN 0.765 nan 8.210 nan 0.000 0.445 391 T N 2.608 117.220 114.554 0.097 0.000 2.779 391 T HA 0.746 4.752 4.350 -0.573 0.000 0.280 391 T C 0.346 175.152 174.700 0.178 0.000 0.987 391 T CA -0.632 61.554 62.100 0.143 0.000 0.966 391 T CB 1.405 70.322 68.868 0.082 0.000 0.933 391 T HN 0.837 nan 8.240 nan 0.000 0.442 392 R N 0.000 120.638 120.500 0.229 0.000 2.786 392 R HA 0.000 3.996 4.340 -0.573 0.000 0.208 392 R CA 0.000 56.127 56.100 0.045 0.000 0.921 392 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535