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 3l2g_1_J DATA FIRST_RESID 6 DATA SEQUENCE QDYFVKNRVG HSKPWESGKF KAADNFPDLS KHNNVMASQL TKELYEKYWD DATA SEQUENCE KVTPNGVTFD KCIQTGVDNP GNKFYGKKTG CVFGDEYSYE CYKEFFDKCI DATA SEQUENCE EEIHHFKPSD KHPAPDLDHN KLVGGVFEDK YVKSCRIRCG RSVKGVCLPP DATA SEQUENCE AMSRAERRLV EKVVSDALGG LKGDLAGKYY PLTTMNEKDQ EQLIEDHFLF DATA SEQUENCE EKPTGALLTT SGCARDWPDG RGIWHNNEKN FLVWINEEDH IRVISMQKGG DATA SEQUENCE DLKAVFSRFA RGLLEVERLM KECGHGLMHN DRLGYICTCP TNMGTVVRAS DATA SEQUENCE VHLRLAFLEK HPRFDEMLGK LRLGKRGTGG ESSLATDSTY DISNWARLGK DATA SEQUENCE SERELVQVLV DGVNLLIACD KKLEAGQSID DMIPK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.123 176.000 0.205 0.000 1.003 6 Q CA 0.000 55.904 55.803 0.169 0.000 1.022 6 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 7 D N 0.234 120.730 120.400 0.160 0.000 2.137 7 D HA -0.225 4.415 4.640 0.000 0.000 0.189 7 D C 1.758 178.161 176.300 0.170 0.000 0.998 7 D CA 2.219 56.304 54.000 0.141 0.000 0.839 7 D CB -0.406 40.470 40.800 0.126 0.000 0.962 7 D HN 0.385 nan 8.370 nan 0.000 0.446 8 Y N -0.933 119.426 120.300 0.099 0.000 2.315 8 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 8 Y C 1.934 177.918 175.900 0.140 0.000 1.154 8 Y CA 1.502 59.662 58.100 0.100 0.000 1.229 8 Y CB -0.245 38.269 38.460 0.090 0.000 0.980 8 Y HN 0.168 nan 8.280 nan 0.000 0.540 9 F N -1.219 118.764 119.950 0.055 0.000 2.187 9 F HA -0.143 4.384 4.527 0.000 0.000 0.295 9 F C 2.001 177.783 175.800 -0.030 0.000 1.091 9 F CA 1.222 59.224 58.000 0.004 0.000 1.308 9 F CB -0.407 38.624 39.000 0.052 0.000 1.030 9 F HN -0.179 nan 8.300 nan 0.000 0.487 10 V N 1.717 121.604 119.914 -0.044 0.000 2.261 10 V HA -0.343 3.777 4.120 0.000 0.000 0.246 10 V C 2.115 178.103 176.094 -0.176 0.000 1.047 10 V CA 2.460 64.683 62.300 -0.127 0.000 1.015 10 V CB -1.019 30.810 31.823 0.010 0.000 0.642 10 V HN 0.427 nan 8.190 nan 0.000 0.446 11 K N 0.244 120.563 120.400 -0.134 0.000 2.589 11 K HA -0.019 4.301 4.320 0.000 0.000 0.192 11 K C 1.033 177.510 176.600 -0.204 0.000 1.029 11 K CA 1.137 57.347 56.287 -0.128 0.000 1.031 11 K CB -0.207 32.245 32.500 -0.080 0.000 0.821 11 K HN 0.352 nan 8.250 nan 0.000 0.502 12 N N 1.251 119.767 118.700 -0.306 0.000 2.204 12 N HA 0.043 4.783 4.740 0.000 0.000 0.219 12 N C 0.864 176.192 175.510 -0.302 0.000 1.151 12 N CA -0.053 52.814 53.050 -0.305 0.000 0.867 12 N CB 0.354 38.626 38.487 -0.359 0.000 1.043 12 N HN 0.329 nan 8.380 nan 0.000 0.516 13 R N 0.854 121.155 120.500 -0.333 0.000 2.165 13 R HA -0.154 4.186 4.340 0.000 0.000 0.254 13 R C 1.211 177.397 176.300 -0.191 0.000 1.153 13 R CA 1.733 57.642 56.100 -0.317 0.000 0.971 13 R CB -0.245 29.936 30.300 -0.199 0.000 0.878 13 R HN -0.071 nan 8.270 nan 0.000 0.449 14 V N 0.050 119.878 119.914 -0.144 0.000 2.594 14 V HA -0.058 4.062 4.120 0.000 0.000 0.253 14 V C 1.673 177.724 176.094 -0.072 0.000 1.069 14 V CA 1.547 63.752 62.300 -0.159 0.000 1.082 14 V CB -0.871 30.822 31.823 -0.218 0.000 0.680 14 V HN 0.779 nan 8.190 nan 0.000 0.469 15 G N -0.554 108.235 108.800 -0.018 0.000 2.179 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 15 G C 0.085 175.115 174.900 0.216 0.000 1.010 15 G CA 0.576 45.722 45.100 0.077 0.000 0.736 15 G HN 0.623 nan 8.290 nan 0.000 0.513 16 H N -0.249 118.805 119.070 -0.027 0.000 2.630 16 H HA 0.584 5.140 4.556 0.000 0.000 0.343 16 H C 0.722 176.015 175.328 -0.058 0.000 1.232 16 H CA -0.275 55.758 56.048 -0.025 0.000 1.294 16 H CB 1.537 31.295 29.762 -0.007 0.000 1.746 16 H HN 0.389 nan 8.280 nan 0.000 0.593 17 S N 0.884 116.604 115.700 0.032 0.000 2.565 17 S HA 0.221 4.691 4.470 0.000 0.000 0.274 17 S C -0.405 174.086 174.600 -0.181 0.000 1.309 17 S CA -0.867 57.294 58.200 -0.064 0.000 1.043 17 S CB 0.794 63.959 63.200 -0.058 0.000 0.939 17 S HN 0.463 nan 8.310 nan 0.000 0.504 18 K N 3.406 123.575 120.400 -0.385 0.000 2.292 18 K HA 0.311 4.631 4.320 0.000 0.000 0.270 18 K C -1.874 174.195 176.600 -0.885 0.000 1.062 18 K CA -2.164 53.531 56.287 -0.986 0.000 0.916 18 K CB 1.284 33.010 32.500 -1.291 0.000 1.166 18 K HN 0.481 nan 8.250 nan 0.000 0.458 19 P HA -0.134 nan 4.420 nan 0.000 0.222 19 P C 0.650 177.991 177.300 0.068 0.000 1.153 19 P CA 0.816 63.892 63.100 -0.039 0.000 0.798 19 P CB 0.021 31.833 31.700 0.186 0.000 0.796 20 W N 2.373 123.557 121.300 -0.193 0.000 2.519 20 W HA -0.012 4.648 4.660 0.000 0.000 0.266 20 W C 1.774 178.238 176.519 -0.091 0.000 1.253 20 W CA 0.856 57.964 57.345 -0.395 0.000 1.274 20 W CB -1.387 27.351 29.460 -1.203 0.000 1.114 20 W HN 0.097 nan 8.180 nan 0.000 0.596 21 E N 0.326 120.321 120.200 -0.342 0.000 2.042 21 E HA -0.075 4.275 4.350 0.000 0.000 0.189 21 E C 2.027 178.623 176.600 -0.007 0.000 0.974 21 E CA 1.310 57.638 56.400 -0.120 0.000 0.806 21 E CB -0.950 28.610 29.700 -0.232 0.000 0.769 21 E HN 0.119 nan 8.360 nan 0.000 0.451 22 S N -0.648 115.041 115.700 -0.017 0.000 2.561 22 S HA 0.147 4.617 4.470 0.000 0.000 0.225 22 S C 1.329 175.940 174.600 0.019 0.000 0.977 22 S CA 0.744 58.949 58.200 0.009 0.000 0.926 22 S CB -0.198 63.003 63.200 0.002 0.000 0.769 22 S HN 0.668 nan 8.310 nan 0.000 0.533 23 G N 1.702 110.540 108.800 0.063 0.000 2.157 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 23 G C 0.555 175.451 174.900 -0.007 0.000 0.979 23 G CA 0.562 45.703 45.100 0.069 0.000 0.650 23 G HN 0.641 nan 8.290 nan 0.000 0.529 24 K N -0.769 119.533 120.400 -0.162 0.000 2.417 24 K HA 0.547 4.867 4.320 0.000 0.000 0.196 24 K C -0.172 176.125 176.600 -0.505 0.000 1.023 24 K CA -0.085 55.966 56.287 -0.393 0.000 1.122 24 K CB 0.313 32.447 32.500 -0.611 0.000 0.850 24 K HN 0.226 nan 8.250 nan 0.000 0.521 25 F N 2.218 122.272 119.950 0.173 0.000 2.518 25 F HA 0.364 4.891 4.527 0.000 0.000 0.323 25 F C -0.510 175.482 175.800 0.319 0.000 1.129 25 F CA -1.307 56.834 58.000 0.234 0.000 0.920 25 F CB 1.833 41.010 39.000 0.294 0.000 1.160 25 F HN -0.199 nan 8.300 nan 0.000 0.440 26 K N 1.340 121.964 120.400 0.373 0.000 2.118 26 K HA 0.675 4.995 4.320 0.000 0.000 0.267 26 K C 0.911 177.464 176.600 -0.077 0.000 0.991 26 K CA -0.394 56.020 56.287 0.211 0.000 0.916 26 K CB 1.252 33.808 32.500 0.094 0.000 1.041 26 K HN 0.635 nan 8.250 nan 0.000 0.455 27 A N 2.459 124.924 122.820 -0.592 0.000 1.985 27 A HA -0.339 3.981 4.320 0.000 0.000 0.223 27 A C 2.253 179.568 177.584 -0.448 0.000 1.189 27 A CA 2.564 53.811 52.037 -1.316 0.000 0.658 27 A CB -1.142 17.063 19.000 -1.325 0.000 0.820 27 A HN 0.903 nan 8.150 nan 0.000 0.464 28 A N -0.274 122.402 122.820 -0.240 0.000 1.908 28 A HA -0.222 4.098 4.320 0.000 0.000 0.218 28 A C 1.741 179.287 177.584 -0.064 0.000 1.181 28 A CA 1.922 53.879 52.037 -0.134 0.000 0.627 28 A CB -0.579 18.372 19.000 -0.083 0.000 0.818 28 A HN 0.525 nan 8.150 nan 0.000 0.445 29 D N -0.780 119.612 120.400 -0.012 0.000 2.219 29 D HA -0.100 4.540 4.640 0.000 0.000 0.205 29 D C 1.282 177.560 176.300 -0.035 0.000 0.970 29 D CA 1.315 55.342 54.000 0.044 0.000 0.851 29 D CB -0.272 40.660 40.800 0.221 0.000 0.943 29 D HN 0.504 nan 8.370 nan 0.000 0.488 30 N N -0.843 117.809 118.700 -0.080 0.000 2.203 30 N HA -0.008 4.732 4.740 0.000 0.000 0.207 30 N C -0.622 174.713 175.510 -0.292 0.000 1.130 30 N CA -0.345 52.655 53.050 -0.084 0.000 0.861 30 N CB 0.030 38.618 38.487 0.168 0.000 1.005 30 N HN -0.107 nan 8.380 nan 0.000 0.507 31 F N 3.352 122.977 119.950 -0.542 0.000 2.541 31 F HA 0.281 4.808 4.527 0.000 0.000 0.378 31 F C -1.594 173.961 175.800 -0.407 0.000 1.068 31 F CA -2.243 55.331 58.000 -0.710 0.000 1.199 31 F CB 0.192 38.882 39.000 -0.517 0.000 1.091 31 F HN 0.106 nan 8.300 nan 0.000 0.555 32 P HA 0.015 nan 4.420 nan 0.000 0.270 32 P C -1.288 175.655 177.300 -0.595 0.000 1.223 32 P CA -0.233 62.480 63.100 -0.645 0.000 0.785 32 P CB 0.651 31.960 31.700 -0.652 0.000 0.923 33 D N 0.780 120.970 120.400 -0.350 0.000 2.347 33 D HA 0.234 4.874 4.640 0.000 0.000 0.235 33 D C 0.108 176.220 176.300 -0.312 0.000 1.149 33 D CA -0.200 53.657 54.000 -0.238 0.000 0.850 33 D CB -0.162 40.575 40.800 -0.106 0.000 1.061 33 D HN 0.187 nan 8.370 nan 0.000 0.487 34 L N 3.232 124.267 121.223 -0.314 0.000 3.110 34 L HA 0.192 4.532 4.340 0.000 0.000 0.266 34 L C 1.784 178.646 176.870 -0.013 0.000 1.257 34 L CA -0.187 54.442 54.840 -0.352 0.000 1.038 34 L CB 0.312 42.142 42.059 -0.381 0.000 1.395 34 L HN 0.375 nan 8.230 nan 0.000 0.566 35 S N 0.498 116.212 115.700 0.024 0.000 2.419 35 S HA -0.087 4.383 4.470 0.000 0.000 0.233 35 S C 1.650 176.298 174.600 0.080 0.000 1.016 35 S CA 1.487 59.717 58.200 0.051 0.000 0.974 35 S CB 0.095 63.315 63.200 0.032 0.000 0.786 35 S HN 0.445 nan 8.310 nan 0.000 0.492 36 K N -0.201 120.280 120.400 0.135 0.000 2.387 36 K HA 0.184 4.504 4.320 0.000 0.000 0.203 36 K C -0.431 176.211 176.600 0.069 0.000 1.030 36 K CA -0.167 56.168 56.287 0.080 0.000 1.099 36 K CB 0.390 32.905 32.500 0.025 0.000 0.863 36 K HN 0.338 nan 8.250 nan 0.000 0.529 37 H N 0.857 119.917 119.070 -0.017 0.000 2.629 37 H HA 0.150 4.706 4.556 0.000 0.000 0.357 37 H C -0.399 174.931 175.328 0.003 0.000 1.121 37 H CA -0.030 56.011 56.048 -0.012 0.000 1.406 37 H CB 0.683 30.431 29.762 -0.023 0.000 1.456 37 H HN -0.072 nan 8.280 nan 0.000 0.579 38 N N 2.261 121.010 118.700 0.082 0.000 2.716 38 N HA 0.171 4.911 4.740 0.000 0.000 0.253 38 N C -1.851 173.705 175.510 0.077 0.000 1.170 38 N CA -0.640 52.450 53.050 0.066 0.000 0.807 38 N CB 0.047 38.551 38.487 0.029 0.000 1.183 38 N HN 0.804 nan 8.380 nan 0.000 0.524 39 N N -0.298 118.462 118.700 0.100 0.000 3.171 39 N HA 0.073 4.813 4.740 0.000 0.000 0.239 39 N C 0.043 175.615 175.510 0.104 0.000 1.275 39 N CA -0.832 52.279 53.050 0.102 0.000 0.920 39 N CB 0.414 38.962 38.487 0.103 0.000 1.554 39 N HN -0.140 nan 8.380 nan 0.000 0.504 40 V N 0.208 120.182 119.914 0.101 0.000 2.313 40 V HA -0.324 3.796 4.120 0.000 0.000 0.253 40 V C 2.446 178.600 176.094 0.100 0.000 1.070 40 V CA 2.461 64.814 62.300 0.088 0.000 1.057 40 V CB -0.742 31.125 31.823 0.073 0.000 0.653 40 V HN 0.865 nan 8.190 nan 0.000 0.450 41 M N 0.628 120.309 119.600 0.136 0.000 2.117 41 M HA -0.152 4.328 4.480 0.000 0.000 0.262 41 M C 2.100 178.525 176.300 0.210 0.000 1.065 41 M CA 2.723 58.170 55.300 0.247 0.000 1.114 41 M CB -0.857 31.840 32.600 0.161 0.000 1.361 41 M HN 0.340 nan 8.290 nan 0.000 0.408 42 A N -0.974 121.918 122.820 0.121 0.000 2.066 42 A HA -0.043 4.277 4.320 0.000 0.000 0.218 42 A C 2.234 179.886 177.584 0.114 0.000 1.157 42 A CA 1.710 53.798 52.037 0.085 0.000 0.670 42 A CB -0.693 18.354 19.000 0.079 0.000 0.804 42 A HN 0.604 nan 8.150 nan 0.000 0.453 43 S N -0.664 115.106 115.700 0.118 0.000 2.436 43 S HA -0.028 4.442 4.470 0.000 0.000 0.228 43 S C 1.460 176.132 174.600 0.120 0.000 1.014 43 S CA 0.838 59.101 58.200 0.104 0.000 0.950 43 S CB -0.001 63.250 63.200 0.085 0.000 0.784 43 S HN 0.584 nan 8.310 nan 0.000 0.504 44 Q N 0.096 119.990 119.800 0.156 0.000 2.159 44 Q HA 0.365 4.705 4.340 0.000 0.000 0.217 44 Q C -0.763 175.435 176.000 0.330 0.000 0.818 44 Q CA -0.099 55.799 55.803 0.159 0.000 1.008 44 Q CB 0.443 29.180 28.738 -0.001 0.000 1.148 44 Q HN 0.306 nan 8.270 nan 0.000 0.491 45 L N 1.656 123.091 121.223 0.354 0.000 2.317 45 L HA 0.507 4.847 4.340 0.000 0.000 0.281 45 L C 0.055 177.122 176.870 0.329 0.000 1.024 45 L CA 0.014 55.097 54.840 0.406 0.000 0.810 45 L CB 1.673 43.934 42.059 0.336 0.000 1.240 45 L HN 0.091 nan 8.230 nan 0.000 0.427 46 T N 0.005 114.738 114.554 0.298 0.000 2.888 46 T HA 0.454 4.804 4.350 0.000 0.000 0.288 46 T C 0.656 175.347 174.700 -0.015 0.000 1.063 46 T CA -0.715 61.470 62.100 0.142 0.000 1.010 46 T CB 1.258 70.161 68.868 0.059 0.000 1.214 46 T HN 0.590 nan 8.240 nan 0.000 0.533 47 K N -0.134 120.025 120.400 -0.402 0.000 2.432 47 K HA 0.065 4.385 4.320 0.000 0.000 0.196 47 K C 1.924 178.364 176.600 -0.266 0.000 1.038 47 K CA 0.559 56.434 56.287 -0.687 0.000 0.986 47 K CB 0.139 32.154 32.500 -0.809 0.000 0.782 47 K HN 0.666 nan 8.250 nan 0.000 0.485 48 E N 1.027 121.138 120.200 -0.149 0.000 2.140 48 E HA -0.019 4.332 4.350 0.000 0.000 0.191 48 E C 1.880 178.421 176.600 -0.098 0.000 0.973 48 E CA 0.237 56.572 56.400 -0.109 0.000 0.829 48 E CB 0.269 29.919 29.700 -0.083 0.000 0.781 48 E HN 0.214 nan 8.360 nan 0.000 0.466 49 L N 0.230 121.438 121.223 -0.024 0.000 2.005 49 L HA -0.174 4.166 4.340 0.000 0.000 0.207 49 L C 2.540 179.360 176.870 -0.083 0.000 1.072 49 L CA 1.288 56.113 54.840 -0.025 0.000 0.744 49 L CB -0.634 41.537 42.059 0.187 0.000 0.895 49 L HN 0.235 nan 8.230 nan 0.000 0.433 50 Y N 0.998 121.288 120.300 -0.017 0.000 2.069 50 Y HA -0.371 4.179 4.550 0.000 0.000 0.278 50 Y C 2.791 178.648 175.900 -0.073 0.000 1.175 50 Y CA 2.132 60.261 58.100 0.048 0.000 1.134 50 Y CB -0.160 38.462 38.460 0.270 0.000 0.965 50 Y HN 0.158 nan 8.280 nan 0.000 0.498 51 E N 0.827 120.983 120.200 -0.074 0.000 2.085 51 E HA -0.279 4.071 4.350 0.000 0.000 0.194 51 E C 2.139 178.717 176.600 -0.037 0.000 0.994 51 E CA 1.784 58.088 56.400 -0.159 0.000 0.801 51 E CB -0.306 29.316 29.700 -0.130 0.000 0.743 51 E HN 0.596 nan 8.360 nan 0.000 0.453 52 K N -1.107 119.173 120.400 -0.200 0.000 2.296 52 K HA -0.100 4.220 4.320 0.000 0.000 0.200 52 K C 1.360 177.730 176.600 -0.383 0.000 1.048 52 K CA 0.803 56.896 56.287 -0.323 0.000 0.966 52 K CB 0.024 32.207 32.500 -0.529 0.000 0.754 52 K HN 0.197 nan 8.250 nan 0.000 0.466 53 Y N -0.757 119.366 120.300 -0.294 0.000 2.430 53 Y HA 0.013 4.563 4.550 0.000 0.000 0.248 53 Y C 1.774 177.403 175.900 -0.453 0.000 1.108 53 Y CA -0.677 57.160 58.100 -0.439 0.000 1.264 53 Y CB 0.313 38.203 38.460 -0.949 0.000 1.172 53 Y HN 0.236 nan 8.280 nan 0.000 0.520 54 W N 2.118 123.067 121.300 -0.585 0.000 2.392 54 W HA -0.141 4.519 4.660 0.000 0.000 0.279 54 W C 0.461 176.499 176.519 -0.801 0.000 1.225 54 W CA 1.627 58.577 57.345 -0.658 0.000 1.233 54 W CB -0.648 28.227 29.460 -0.975 0.000 1.122 54 W HN 0.290 nan 8.180 nan 0.000 0.561 55 D N 0.258 119.942 120.400 -1.193 0.000 2.395 55 D HA 0.084 4.724 4.640 0.000 0.000 0.213 55 D C -0.104 175.663 176.300 -0.888 0.000 1.110 55 D CA -0.194 52.763 54.000 -1.739 0.000 0.835 55 D CB -0.440 39.467 40.800 -1.488 0.000 0.965 55 D HN 0.062 nan 8.370 nan 0.000 0.505 56 K N 1.095 121.233 120.400 -0.437 0.000 2.262 56 K HA 0.374 4.694 4.320 0.000 0.000 0.282 56 K C -1.117 175.472 176.600 -0.019 0.000 1.066 56 K CA -0.465 55.736 56.287 -0.144 0.000 0.901 56 K CB 1.262 33.782 32.500 0.033 0.000 1.089 56 K HN -0.175 nan 8.250 nan 0.000 0.476 57 V N 4.018 123.898 119.914 -0.058 0.000 2.459 57 V HA 0.203 4.323 4.120 0.000 0.000 0.295 57 V C 0.486 176.571 176.094 -0.017 0.000 1.029 57 V CA -0.877 61.436 62.300 0.022 0.000 0.874 57 V CB 1.575 33.417 31.823 0.031 0.000 0.985 57 V HN 0.982 nan 8.190 nan 0.000 0.438 58 T N 2.718 117.287 114.554 0.026 0.000 2.766 58 T HA 0.209 4.559 4.350 0.000 0.000 0.295 58 T C -1.712 172.907 174.700 -0.135 0.000 1.024 58 T CA -1.274 60.783 62.100 -0.072 0.000 1.018 58 T CB 0.760 69.675 68.868 0.078 0.000 1.002 58 T HN 0.455 nan 8.240 nan 0.000 0.532 59 P HA -0.000 nan 4.420 nan 0.000 0.223 59 P C 0.870 178.124 177.300 -0.077 0.000 1.144 59 P CA 0.756 63.676 63.100 -0.300 0.000 0.783 59 P CB 0.026 31.315 31.700 -0.685 0.000 0.771 60 N N -1.902 116.816 118.700 0.030 0.000 2.230 60 N HA 0.120 4.860 4.740 0.000 0.000 0.202 60 N C 1.219 176.745 175.510 0.027 0.000 1.119 60 N CA 0.855 53.951 53.050 0.076 0.000 0.851 60 N CB 0.484 39.066 38.487 0.158 0.000 0.990 60 N HN 0.102 nan 8.380 nan 0.000 0.497 61 G N 0.286 109.092 108.800 0.011 0.000 2.175 61 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 61 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 61 G C 0.132 175.054 174.900 0.037 0.000 0.982 61 G CA 0.098 45.194 45.100 -0.007 0.000 0.641 61 G HN 0.173 nan 8.290 nan 0.000 0.527 62 V N 2.307 122.275 119.914 0.089 0.000 2.617 62 V HA 0.438 4.558 4.120 0.000 0.000 0.304 62 V C 1.237 177.436 176.094 0.174 0.000 1.040 62 V CA 0.956 63.337 62.300 0.135 0.000 1.149 62 V CB 0.795 32.750 31.823 0.220 0.000 0.914 62 V HN 0.899 nan 8.190 nan 0.000 0.487 63 T N 1.740 116.364 114.554 0.118 0.000 2.925 63 T HA 0.438 4.788 4.350 0.000 0.000 0.285 63 T C 0.516 175.199 174.700 -0.030 0.000 1.021 63 T CA -0.564 61.596 62.100 0.099 0.000 1.042 63 T CB 1.170 70.131 68.868 0.155 0.000 1.037 63 T HN 0.364 nan 8.240 nan 0.000 0.481 64 F N 1.255 120.998 119.950 -0.345 0.000 2.250 64 F HA -0.037 4.490 4.527 0.000 0.000 0.301 64 F C 1.727 177.315 175.800 -0.354 0.000 1.077 64 F CA 1.448 59.035 58.000 -0.690 0.000 1.348 64 F CB -0.249 38.311 39.000 -0.734 0.000 1.040 64 F HN 0.657 nan 8.300 nan 0.000 0.509 65 D N -0.107 120.182 120.400 -0.185 0.000 2.317 65 D HA -0.114 4.526 4.640 0.000 0.000 0.211 65 D C 2.056 178.257 176.300 -0.164 0.000 0.966 65 D CA 0.422 54.344 54.000 -0.129 0.000 0.876 65 D CB -0.065 40.830 40.800 0.158 0.000 0.927 65 D HN 0.288 nan 8.370 nan 0.000 0.519 66 K N 0.390 120.699 120.400 -0.151 0.000 2.365 66 K HA -0.004 4.316 4.320 0.000 0.000 0.197 66 K C 1.596 178.111 176.600 -0.142 0.000 1.042 66 K CA 0.147 56.363 56.287 -0.118 0.000 0.987 66 K CB 0.131 32.587 32.500 -0.074 0.000 0.779 66 K HN 0.122 nan 8.250 nan 0.000 0.484 67 C N 0.335 119.476 119.300 -0.265 0.000 2.512 67 C HA 0.104 4.564 4.460 0.000 0.000 0.276 67 C C 2.217 177.011 174.990 -0.327 0.000 1.368 67 C CA -0.066 58.813 59.018 -0.231 0.000 1.755 67 C CB -0.421 27.186 27.740 -0.222 0.000 2.008 67 C HN 0.531 nan 8.230 nan 0.000 0.511 68 I N -1.620 118.657 120.570 -0.488 0.000 3.968 68 I HA 0.153 4.323 4.170 0.000 0.000 0.328 68 I C 2.178 178.163 176.117 -0.221 0.000 1.290 68 I CA 0.534 61.582 61.300 -0.420 0.000 1.163 68 I CB -0.529 37.082 38.000 -0.649 0.000 1.024 68 I HN 0.011 nan 8.210 nan 0.000 0.413 69 Q N 1.741 121.442 119.800 -0.165 0.000 2.061 69 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 69 Q C 2.360 178.335 176.000 -0.042 0.000 0.984 69 Q CA 2.877 58.630 55.803 -0.083 0.000 0.846 69 Q CB -0.830 27.882 28.738 -0.044 0.000 0.902 69 Q HN 0.521 nan 8.270 nan 0.000 0.421 70 T N -1.304 113.231 114.554 -0.031 0.000 2.849 70 T HA -0.127 4.223 4.350 0.000 0.000 0.270 70 T C 1.467 176.178 174.700 0.019 0.000 1.066 70 T CA 1.521 63.622 62.100 0.001 0.000 1.130 70 T CB -0.512 68.361 68.868 0.008 0.000 0.864 70 T HN 0.527 nan 8.240 nan 0.000 0.481 71 G N 0.045 108.849 108.800 0.006 0.000 2.408 71 G HA2 -0.048 3.912 3.960 0.000 0.000 0.215 71 G HA3 -0.048 3.912 3.960 0.000 0.000 0.215 71 G C 1.662 176.632 174.900 0.117 0.000 1.156 71 G CA 0.757 45.888 45.100 0.053 0.000 0.793 71 G HN 0.490 nan 8.290 nan 0.000 0.535 72 V N 1.816 121.734 119.914 0.007 0.000 2.343 72 V HA -0.120 4.000 4.120 0.000 0.000 0.247 72 V C 2.069 178.308 176.094 0.241 0.000 1.051 72 V CA 1.983 64.290 62.300 0.012 0.000 1.036 72 V CB -0.329 31.429 31.823 -0.109 0.000 0.654 72 V HN 0.279 nan 8.190 nan 0.000 0.451 73 D N -0.067 120.395 120.400 0.103 0.000 2.363 73 D HA 0.000 4.640 4.640 0.000 0.000 0.226 73 D C 0.625 176.947 176.300 0.035 0.000 1.020 73 D CA 0.478 54.516 54.000 0.064 0.000 0.892 73 D CB -0.163 40.655 40.800 0.030 0.000 0.900 73 D HN 0.386 nan 8.370 nan 0.000 0.531 74 N N 0.740 119.469 118.700 0.049 0.000 2.679 74 N HA 0.092 4.832 4.740 0.000 0.000 0.302 74 N C -1.807 173.640 175.510 -0.104 0.000 1.941 74 N CA -0.979 52.061 53.050 -0.018 0.000 0.875 74 N CB 1.870 40.368 38.487 0.018 0.000 1.278 74 N HN -0.008 nan 8.380 nan 0.000 0.490 75 P HA -0.129 nan 4.420 nan 0.000 0.216 75 P C 0.802 177.941 177.300 -0.269 0.000 1.154 75 P CA 1.357 64.018 63.100 -0.731 0.000 0.865 75 P CB 0.692 31.884 31.700 -0.847 0.000 0.789 76 G N -1.269 107.426 108.800 -0.175 0.000 3.211 76 G HA2 0.520 4.480 3.960 0.000 0.000 0.262 76 G HA3 0.520 4.480 3.960 0.000 0.000 0.262 76 G C -1.516 173.343 174.900 -0.068 0.000 1.352 76 G CA -0.392 44.647 45.100 -0.101 0.000 1.004 76 G HN 0.255 nan 8.290 nan 0.000 0.559 77 N N -1.384 117.274 118.700 -0.069 0.000 2.493 77 N HA 0.209 4.949 4.740 0.000 0.000 0.279 77 N C 0.379 175.786 175.510 -0.172 0.000 1.082 77 N CA -0.587 52.421 53.050 -0.070 0.000 0.963 77 N CB 1.997 40.499 38.487 0.025 0.000 1.627 77 N HN 0.353 nan 8.380 nan 0.000 0.499 78 K N 1.620 121.782 120.400 -0.396 0.000 2.366 78 K HA 0.093 4.413 4.320 0.000 0.000 0.198 78 K C 0.024 176.204 176.600 -0.701 0.000 1.044 78 K CA 0.877 56.785 56.287 -0.632 0.000 0.973 78 K CB 0.065 32.001 32.500 -0.940 0.000 0.767 78 K HN 0.346 nan 8.250 nan 0.000 0.475 79 F N -0.216 119.674 119.950 -0.100 0.000 2.750 79 F HA 0.280 4.807 4.527 0.000 0.000 0.295 79 F C 0.941 176.668 175.800 -0.122 0.000 1.251 79 F CA -1.274 56.586 58.000 -0.233 0.000 1.043 79 F CB -0.525 38.327 39.000 -0.248 0.000 1.928 79 F HN -0.237 nan 8.300 nan 0.000 0.526 80 Y N -0.314 120.167 120.300 0.302 0.000 2.354 80 Y HA 0.495 5.045 4.550 0.000 0.000 0.322 80 Y C 0.751 176.752 175.900 0.168 0.000 1.253 80 Y CA -0.622 57.590 58.100 0.187 0.000 1.272 80 Y CB 0.496 39.063 38.460 0.178 0.000 1.255 80 Y HN 0.718 nan 8.280 nan 0.000 0.500 81 G N 1.905 110.883 108.800 0.298 0.000 2.757 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 81 G C -1.081 173.936 174.900 0.195 0.000 1.452 81 G CA -0.762 44.472 45.100 0.223 0.000 0.922 81 G HN 0.722 nan 8.290 nan 0.000 0.588 82 K N 0.783 121.286 120.400 0.170 0.000 2.174 82 K HA 0.435 4.755 4.320 0.000 0.000 0.275 82 K C 0.435 177.170 176.600 0.224 0.000 1.015 82 K CA -0.714 55.666 56.287 0.156 0.000 0.933 82 K CB 0.392 32.953 32.500 0.103 0.000 1.025 82 K HN 0.397 nan 8.250 nan 0.000 0.463 83 K N 1.607 122.102 120.400 0.158 0.000 2.132 83 K HA 0.186 4.506 4.320 0.000 0.000 0.241 83 K C 0.935 177.605 176.600 0.117 0.000 1.000 83 K CA -0.491 55.878 56.287 0.136 0.000 0.911 83 K CB 1.438 33.999 32.500 0.102 0.000 1.093 83 K HN 0.630 nan 8.250 nan 0.000 0.460 84 T N -0.347 114.258 114.554 0.085 0.000 2.809 84 T HA -0.001 4.348 4.350 0.000 0.000 0.260 84 T C 1.096 175.841 174.700 0.074 0.000 1.039 84 T CA 1.193 63.336 62.100 0.070 0.000 1.141 84 T CB -0.253 68.638 68.868 0.037 0.000 0.869 84 T HN 0.870 nan 8.240 nan 0.000 0.437 85 G N 1.251 110.089 108.800 0.064 0.000 2.143 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 85 G C 0.294 175.213 174.900 0.032 0.000 0.991 85 G CA 0.174 45.308 45.100 0.057 0.000 0.689 85 G HN 1.154 nan 8.290 nan 0.000 0.522 86 C N -1.864 117.456 119.300 0.034 0.000 3.239 86 C HA 0.928 5.388 4.460 0.000 0.000 0.329 86 C C 0.090 175.093 174.990 0.021 0.000 1.252 86 C CA -0.490 58.536 59.018 0.014 0.000 1.323 86 C CB 1.647 29.419 27.740 0.053 0.000 1.663 86 C HN 1.714 nan 8.230 nan 0.000 0.487 87 V N -1.469 118.451 119.914 0.011 0.000 3.158 87 V HA 0.820 4.940 4.120 0.000 0.000 0.311 87 V C -0.807 175.264 176.094 -0.038 0.000 1.181 87 V CA -0.874 61.416 62.300 -0.017 0.000 1.054 87 V CB 1.725 33.568 31.823 0.033 0.000 1.085 87 V HN 0.907 nan 8.190 nan 0.000 0.446 88 F N 0.129 120.144 119.950 0.108 0.000 2.432 88 F HA 0.758 5.285 4.527 0.000 0.000 0.329 88 F C 1.399 177.234 175.800 0.058 0.000 1.076 88 F CA 0.222 58.248 58.000 0.042 0.000 1.018 88 F CB 2.364 41.293 39.000 -0.118 0.000 1.201 88 F HN 0.760 nan 8.300 nan 0.000 0.489 89 G N -0.012 108.964 108.800 0.293 0.000 2.720 89 G HA2 0.131 4.091 3.960 0.000 0.000 0.204 89 G HA3 0.131 4.091 3.960 0.000 0.000 0.204 89 G C -0.519 174.466 174.900 0.142 0.000 1.113 89 G CA 0.296 45.506 45.100 0.183 0.000 0.805 89 G HN 0.622 nan 8.290 nan 0.000 0.536 90 D N -1.579 118.905 120.400 0.139 0.000 2.812 90 D HA 0.158 4.798 4.640 0.000 0.000 0.318 90 D C 0.418 176.662 176.300 -0.095 0.000 1.234 90 D CA -0.747 53.279 54.000 0.043 0.000 0.989 90 D CB 0.727 41.602 40.800 0.124 0.000 1.442 90 D HN -0.062 nan 8.370 nan 0.000 0.537 91 E N -1.587 118.436 120.200 -0.295 0.000 2.472 91 E HA -0.077 4.273 4.350 0.000 0.000 0.200 91 E C 0.471 176.776 176.600 -0.492 0.000 1.046 91 E CA 0.820 56.943 56.400 -0.461 0.000 0.871 91 E CB -0.083 29.287 29.700 -0.551 0.000 0.806 91 E HN 0.450 nan 8.360 nan 0.000 0.533 92 Y N -1.586 118.685 120.300 -0.048 0.000 2.503 92 Y HA 0.126 4.676 4.550 0.000 0.000 0.277 92 Y C 2.471 178.352 175.900 -0.032 0.000 1.102 92 Y CA 0.146 58.215 58.100 -0.051 0.000 1.261 92 Y CB 0.103 38.533 38.460 -0.050 0.000 1.096 92 Y HN -0.034 nan 8.280 nan 0.000 0.546 93 S N 0.556 116.387 115.700 0.218 0.000 2.393 93 S HA -0.348 4.122 4.470 0.000 0.000 0.234 93 S C 1.666 176.539 174.600 0.455 0.000 1.064 93 S CA 2.252 60.724 58.200 0.453 0.000 1.088 93 S CB -0.793 62.808 63.200 0.668 0.000 0.939 93 S HN 0.596 nan 8.310 nan 0.000 0.448 94 Y N 1.881 122.175 120.300 -0.011 0.000 2.073 94 Y HA -0.244 4.306 4.550 0.000 0.000 0.257 94 Y C 2.468 178.440 175.900 0.120 0.000 1.093 94 Y CA 2.024 60.136 58.100 0.020 0.000 1.076 94 Y CB -0.570 37.692 38.460 -0.331 0.000 0.984 94 Y HN 0.214 nan 8.280 nan 0.000 0.478 95 E N -0.338 119.742 120.200 -0.200 0.000 2.095 95 E HA -0.388 3.962 4.350 0.000 0.000 0.212 95 E C 2.192 178.654 176.600 -0.231 0.000 1.044 95 E CA 2.095 58.346 56.400 -0.250 0.000 0.857 95 E CB -0.711 28.952 29.700 -0.062 0.000 0.764 95 E HN 0.568 nan 8.360 nan 0.000 0.462 96 C N -0.429 118.706 119.300 -0.274 0.000 2.403 96 C HA -0.165 4.295 4.460 0.000 0.000 0.279 96 C C 1.132 175.656 174.990 -0.776 0.000 1.269 96 C CA 0.674 59.368 59.018 -0.540 0.000 1.774 96 C CB -1.027 26.258 27.740 -0.759 0.000 1.993 96 C HN 0.343 nan 8.230 nan 0.000 0.496 97 Y N -0.400 119.794 120.300 -0.176 0.000 2.495 97 Y HA 0.279 4.829 4.550 0.000 0.000 0.362 97 Y C 1.133 176.875 175.900 -0.263 0.000 0.956 97 Y CA -0.367 57.301 58.100 -0.721 0.000 1.127 97 Y CB -0.288 37.868 38.460 -0.506 0.000 1.173 97 Y HN 0.086 nan 8.280 nan 0.000 0.639 98 K N 1.232 121.572 120.400 -0.100 0.000 2.186 98 K HA -0.130 4.190 4.320 0.000 0.000 0.202 98 K C 1.762 178.451 176.600 0.148 0.000 1.052 98 K CA 1.270 57.495 56.287 -0.103 0.000 0.965 98 K CB 0.327 32.645 32.500 -0.304 0.000 0.746 98 K HN 0.611 nan 8.250 nan 0.000 0.457 99 E N -0.311 120.085 120.200 0.327 0.000 2.204 99 E HA -0.193 4.157 4.350 0.000 0.000 0.194 99 E C 1.599 178.414 176.600 0.359 0.000 0.989 99 E CA 0.895 57.499 56.400 0.340 0.000 0.824 99 E CB -0.097 29.815 29.700 0.354 0.000 0.756 99 E HN 0.379 nan 8.360 nan 0.000 0.477 100 F N -0.158 119.957 119.950 0.274 0.000 2.104 100 F HA -0.024 4.503 4.527 0.000 0.000 0.288 100 F C 1.592 177.483 175.800 0.152 0.000 1.107 100 F CA 1.069 59.173 58.000 0.174 0.000 1.208 100 F CB -0.542 38.525 39.000 0.112 0.000 1.033 100 F HN -0.046 nan 8.300 nan 0.000 0.478 101 F N 1.479 121.481 119.950 0.086 0.000 2.250 101 F HA -0.188 4.339 4.527 0.000 0.000 0.301 101 F C 2.087 177.951 175.800 0.106 0.000 1.077 101 F CA 1.749 59.767 58.000 0.030 0.000 1.348 101 F CB -0.955 38.346 39.000 0.500 0.000 1.040 101 F HN 0.068 nan 8.300 nan 0.000 0.509 102 D N -0.051 120.552 120.400 0.339 0.000 2.144 102 D HA -0.139 4.501 4.640 0.000 0.000 0.199 102 D C 2.083 178.493 176.300 0.183 0.000 0.984 102 D CA 1.157 55.344 54.000 0.311 0.000 0.834 102 D CB -0.147 40.814 40.800 0.268 0.000 0.955 102 D HN 0.250 nan 8.370 nan 0.000 0.465 103 K N -0.244 120.191 120.400 0.057 0.000 2.167 103 K HA -0.003 4.317 4.320 0.000 0.000 0.203 103 K C 2.214 178.807 176.600 -0.012 0.000 1.052 103 K CA 0.531 56.831 56.287 0.023 0.000 0.956 103 K CB -0.120 32.380 32.500 0.000 0.000 0.735 103 K HN 0.219 nan 8.250 nan 0.000 0.451 104 C N 1.481 120.705 119.300 -0.127 0.000 2.473 104 C HA -0.037 4.423 4.460 0.000 0.000 0.279 104 C C 2.610 177.654 174.990 0.090 0.000 1.250 104 C CA 0.273 59.250 59.018 -0.068 0.000 1.713 104 C CB -0.751 26.893 27.740 -0.161 0.000 2.066 104 C HN 0.384 nan 8.230 nan 0.000 0.474 105 I N 0.859 121.538 120.570 0.182 0.000 2.185 105 I HA -0.308 3.862 4.170 0.000 0.000 0.246 105 I C 2.732 179.042 176.117 0.321 0.000 1.088 105 I CA 1.861 63.336 61.300 0.292 0.000 1.347 105 I CB -0.618 37.577 38.000 0.325 0.000 1.041 105 I HN 0.521 nan 8.210 nan 0.000 0.415 106 E N 0.572 120.936 120.200 0.273 0.000 2.072 106 E HA -0.268 4.082 4.350 0.000 0.000 0.191 106 E C 2.140 178.900 176.600 0.266 0.000 0.985 106 E CA 1.109 57.675 56.400 0.277 0.000 0.801 106 E CB 0.004 29.822 29.700 0.197 0.000 0.750 106 E HN 0.452 nan 8.360 nan 0.000 0.452 107 E N 0.381 120.695 120.200 0.191 0.000 2.110 107 E HA -0.198 4.152 4.350 0.000 0.000 0.193 107 E C 2.059 178.785 176.600 0.210 0.000 0.988 107 E CA 1.051 57.564 56.400 0.189 0.000 0.804 107 E CB 0.010 29.782 29.700 0.121 0.000 0.745 107 E HN 0.304 nan 8.360 nan 0.000 0.458 108 I N -0.060 120.592 120.570 0.136 0.000 2.296 108 I HA -0.166 4.004 4.170 0.000 0.000 0.242 108 I C 1.831 177.913 176.117 -0.059 0.000 1.087 108 I CA 0.827 62.141 61.300 0.022 0.000 1.393 108 I CB -0.187 37.637 38.000 -0.293 0.000 1.093 108 I HN 0.179 nan 8.210 nan 0.000 0.421 109 H N -0.433 118.766 119.070 0.215 0.000 2.594 109 H HA 0.140 4.696 4.556 0.000 0.000 0.279 109 H C 0.054 175.565 175.328 0.305 0.000 1.042 109 H CA -0.009 56.158 56.048 0.199 0.000 1.177 109 H CB 0.207 30.061 29.762 0.153 0.000 1.524 109 H HN 0.320 nan 8.280 nan 0.000 0.537 110 H N -0.857 118.387 119.070 0.289 0.000 2.971 110 H HA -0.221 4.335 4.556 0.000 0.000 0.281 110 H C -0.249 175.226 175.328 0.244 0.000 1.131 110 H CA 0.511 56.686 56.048 0.212 0.000 1.166 110 H CB -2.459 27.400 29.762 0.162 0.000 1.311 110 H HN 0.344 nan 8.280 nan 0.000 0.349 111 F N 1.743 121.860 119.950 0.278 0.000 2.404 111 F HA 0.303 4.830 4.527 0.000 0.000 0.358 111 F C 0.670 176.565 175.800 0.157 0.000 1.120 111 F CA -0.578 57.538 58.000 0.194 0.000 1.144 111 F CB 0.420 39.531 39.000 0.186 0.000 1.133 111 F HN -0.123 nan 8.300 nan 0.000 0.495 112 K N 6.948 127.273 120.400 -0.125 0.000 2.107 112 K HA 0.240 4.560 4.320 0.000 0.000 0.251 112 K C -1.866 174.683 176.600 -0.084 0.000 1.012 112 K CA -1.544 54.712 56.287 -0.050 0.000 0.920 112 K CB 0.732 33.185 32.500 -0.078 0.000 1.033 112 K HN 0.338 nan 8.250 nan 0.000 0.478 113 P HA -0.128 nan 4.420 nan 0.000 0.230 113 P C 0.928 178.257 177.300 0.049 0.000 1.158 113 P CA 0.929 64.106 63.100 0.129 0.000 0.769 113 P CB 0.198 31.981 31.700 0.139 0.000 0.807 114 S N -2.516 113.162 115.700 -0.037 0.000 2.470 114 S HA -0.019 4.451 4.470 0.000 0.000 0.225 114 S C 0.978 175.515 174.600 -0.106 0.000 1.006 114 S CA 0.187 58.359 58.200 -0.046 0.000 0.934 114 S CB -0.792 62.378 63.200 -0.051 0.000 0.778 114 S HN -0.004 nan 8.310 nan 0.000 0.517 115 D N 1.804 122.031 120.400 -0.289 0.000 2.363 115 D HA 0.351 4.991 4.640 0.000 0.000 0.240 115 D C -0.306 175.891 176.300 -0.171 0.000 1.236 115 D CA 0.435 54.142 54.000 -0.487 0.000 0.927 115 D CB 0.738 40.730 40.800 -1.347 0.000 1.150 115 D HN 0.307 nan 8.370 nan 0.000 0.458 116 K N 0.334 120.738 120.400 0.006 0.000 2.553 116 K HA 0.135 4.455 4.320 0.000 0.000 0.250 116 K C -1.073 175.732 176.600 0.342 0.000 0.953 116 K CA -0.637 55.806 56.287 0.259 0.000 0.800 116 K CB 1.220 33.788 32.500 0.114 0.000 1.243 116 K HN 0.392 nan 8.250 nan 0.000 0.435 117 H N 4.474 123.713 119.070 0.281 0.000 2.886 117 H HA 0.177 4.733 4.556 0.000 0.000 0.329 117 H C -1.928 173.444 175.328 0.073 0.000 1.044 117 H CA -0.614 55.519 56.048 0.141 0.000 1.456 117 H CB 0.760 30.473 29.762 -0.081 0.000 1.464 117 H HN 0.368 nan 8.280 nan 0.000 0.573 118 P HA 0.151 nan 4.420 nan 0.000 0.272 118 P C -0.747 176.443 177.300 -0.182 0.000 1.240 118 P CA -0.575 62.385 63.100 -0.233 0.000 0.791 118 P CB 0.612 32.177 31.700 -0.225 0.000 0.978 119 A N 2.116 124.905 122.820 -0.053 0.000 2.466 119 A HA 0.359 4.679 4.320 0.000 0.000 0.238 119 A C -1.933 175.669 177.584 0.030 0.000 1.074 119 A CA -0.820 51.223 52.037 0.012 0.000 0.774 119 A CB -1.683 17.327 19.000 0.017 0.000 1.015 119 A HN 0.427 nan 8.150 nan 0.000 0.498 120 P HA 0.222 nan 4.420 nan 0.000 0.269 120 P C -0.846 176.517 177.300 0.105 0.000 1.209 120 P CA 0.251 63.429 63.100 0.129 0.000 0.776 120 P CB 0.485 32.270 31.700 0.143 0.000 0.876 121 D N 2.332 122.817 120.400 0.142 0.000 2.429 121 D HA 0.136 4.776 4.640 0.000 0.000 0.255 121 D C -0.139 176.294 176.300 0.222 0.000 1.257 121 D CA -0.176 53.909 54.000 0.141 0.000 0.890 121 D CB 0.063 40.935 40.800 0.121 0.000 1.267 121 D HN 0.167 nan 8.370 nan 0.000 0.521 122 L N 1.076 122.398 121.223 0.165 0.000 2.653 122 L HA 0.221 4.561 4.340 0.000 0.000 0.232 122 L C 0.709 177.547 176.870 -0.054 0.000 1.169 122 L CA -0.114 54.805 54.840 0.132 0.000 0.951 122 L CB 0.100 42.189 42.059 0.050 0.000 1.181 122 L HN 0.133 nan 8.230 nan 0.000 0.460 123 D N 0.445 120.865 120.400 0.033 0.000 2.435 123 D HA -0.019 4.621 4.640 0.000 0.000 0.230 123 D C 1.476 177.742 176.300 -0.057 0.000 1.215 123 D CA -0.156 53.818 54.000 -0.044 0.000 0.947 123 D CB 0.572 41.357 40.800 -0.024 0.000 1.048 123 D HN 0.424 nan 8.370 nan 0.000 0.512 124 H N 1.915 120.809 119.070 -0.292 0.000 2.456 124 H HA -0.016 4.540 4.556 0.000 0.000 0.296 124 H C 1.042 176.404 175.328 0.056 0.000 1.079 124 H CA 1.103 57.043 56.048 -0.180 0.000 1.322 124 H CB 0.013 29.537 29.762 -0.398 0.000 1.388 124 H HN 0.280 nan 8.280 nan 0.000 0.538 125 N N 0.883 119.267 118.700 -0.527 0.000 2.331 125 N HA -0.096 4.644 4.740 0.000 0.000 0.180 125 N C 1.193 176.651 175.510 -0.087 0.000 1.019 125 N CA 0.655 53.532 53.050 -0.287 0.000 0.881 125 N CB 0.034 38.318 38.487 -0.339 0.000 0.972 125 N HN 0.346 nan 8.380 nan 0.000 0.435 126 K N 1.127 121.500 120.400 -0.045 0.000 2.442 126 K HA -0.009 4.311 4.320 0.000 0.000 0.198 126 K C 0.685 177.321 176.600 0.059 0.000 1.042 126 K CA -0.056 56.240 56.287 0.015 0.000 0.958 126 K CB -0.523 31.999 32.500 0.037 0.000 0.766 126 K HN 0.152 nan 8.250 nan 0.000 0.474 127 L N 1.113 122.399 121.223 0.106 0.000 2.426 127 L HA 0.010 4.350 4.340 0.000 0.000 0.271 127 L C -0.451 176.454 176.870 0.058 0.000 1.169 127 L CA 0.075 54.986 54.840 0.118 0.000 0.836 127 L CB 0.973 43.155 42.059 0.205 0.000 1.112 127 L HN -0.253 nan 8.230 nan 0.000 0.465 128 V N 6.473 126.410 119.914 0.038 0.000 2.294 128 V HA 0.730 4.850 4.120 0.000 0.000 0.272 128 V C 0.706 176.797 176.094 -0.005 0.000 1.027 128 V CA 0.297 62.606 62.300 0.015 0.000 0.823 128 V CB -0.329 31.503 31.823 0.016 0.000 1.030 128 V HN 1.172 nan 8.190 nan 0.000 0.457 129 G N 3.704 112.485 108.800 -0.031 0.000 2.681 129 G HA2 0.361 4.321 3.960 0.000 0.000 0.220 129 G HA3 0.361 4.321 3.960 0.000 0.000 0.220 129 G C 0.549 175.358 174.900 -0.150 0.000 1.353 129 G CA -0.207 44.836 45.100 -0.094 0.000 0.872 129 G HN 2.066 nan 8.290 nan 0.000 0.557 130 G N -3.183 105.392 108.800 -0.376 0.000 2.151 130 G HA2 0.278 4.238 3.960 0.000 0.000 0.140 130 G HA3 0.278 4.238 3.960 0.000 0.000 0.140 130 G C -0.090 174.416 174.900 -0.656 0.000 1.020 130 G CA 0.603 45.408 45.100 -0.491 0.000 0.688 130 G HN 1.906 nan 8.290 nan 0.000 0.500 131 V N 1.609 121.091 119.914 -0.721 0.000 2.380 131 V HA 0.676 4.796 4.120 0.000 0.000 0.286 131 V C -0.242 175.579 176.094 -0.454 0.000 1.015 131 V CA -0.768 61.263 62.300 -0.449 0.000 0.834 131 V CB 0.565 32.281 31.823 -0.179 0.000 1.009 131 V HN 0.256 nan 8.190 nan 0.000 0.428 132 F N 1.161 121.144 119.950 0.056 0.000 2.450 132 F HA 0.533 5.060 4.527 0.000 0.000 0.328 132 F C 0.936 176.793 175.800 0.095 0.000 1.068 132 F CA -1.107 56.935 58.000 0.069 0.000 1.007 132 F CB 0.941 39.984 39.000 0.073 0.000 1.251 132 F HN 0.381 nan 8.300 nan 0.000 0.492 133 E N 0.328 120.731 120.200 0.338 0.000 2.414 133 E HA -0.042 4.308 4.350 0.000 0.000 0.263 133 E C 0.037 176.790 176.600 0.255 0.000 1.000 133 E CA 0.156 56.715 56.400 0.265 0.000 0.914 133 E CB 0.439 30.325 29.700 0.309 0.000 0.948 133 E HN 0.677 nan 8.360 nan 0.000 0.444 134 D N 3.234 123.729 120.400 0.158 0.000 2.378 134 D HA -0.156 4.484 4.640 0.000 0.000 0.227 134 D C 1.487 177.819 176.300 0.054 0.000 1.012 134 D CA 0.829 54.898 54.000 0.114 0.000 0.905 134 D CB 0.188 41.037 40.800 0.081 0.000 0.895 134 D HN 0.340 nan 8.370 nan 0.000 0.532 135 K N -1.111 119.298 120.400 0.014 0.000 2.097 135 K HA -0.190 4.130 4.320 0.000 0.000 0.206 135 K C 0.942 177.367 176.600 -0.291 0.000 1.049 135 K CA 1.273 57.449 56.287 -0.184 0.000 0.933 135 K CB -0.033 32.278 32.500 -0.316 0.000 0.717 135 K HN 0.302 nan 8.250 nan 0.000 0.442 136 Y N -0.541 119.798 120.300 0.064 0.000 2.351 136 Y HA 0.115 4.665 4.550 0.000 0.000 0.291 136 Y C 0.620 176.544 175.900 0.040 0.000 1.153 136 Y CA -0.305 57.822 58.100 0.046 0.000 1.193 136 Y CB 0.386 38.860 38.460 0.024 0.000 1.187 136 Y HN -0.315 nan 8.280 nan 0.000 0.524 137 V N 3.152 123.197 119.914 0.218 0.000 2.353 137 V HA 0.096 4.216 4.120 0.000 0.000 0.264 137 V C 0.534 176.708 176.094 0.133 0.000 1.049 137 V CA -0.509 61.876 62.300 0.141 0.000 0.896 137 V CB 1.073 32.982 31.823 0.144 0.000 1.025 137 V HN 0.269 nan 8.190 nan 0.000 0.475 138 K N 2.692 123.161 120.400 0.115 0.000 2.137 138 K HA 0.123 4.443 4.320 0.000 0.000 0.202 138 K C 0.879 177.519 176.600 0.067 0.000 1.052 138 K CA 0.907 57.250 56.287 0.094 0.000 0.961 138 K CB 0.232 32.794 32.500 0.104 0.000 0.741 138 K HN 0.803 nan 8.250 nan 0.000 0.452 139 S N -1.404 114.317 115.700 0.035 0.000 2.611 139 S HA 0.491 4.961 4.470 0.000 0.000 0.268 139 S C -1.104 173.460 174.600 -0.060 0.000 1.156 139 S CA -1.107 57.078 58.200 -0.024 0.000 0.817 139 S CB 1.332 64.476 63.200 -0.093 0.000 1.122 139 S HN 0.101 nan 8.310 nan 0.000 0.466 140 C N 0.690 119.965 119.300 -0.042 0.000 2.626 140 C HA 0.947 5.407 4.460 0.000 0.000 0.310 140 C C -0.258 174.704 174.990 -0.047 0.000 1.191 140 C CA -0.615 58.389 59.018 -0.023 0.000 1.517 140 C CB 1.468 29.244 27.740 0.060 0.000 2.102 140 C HN 1.065 nan 8.230 nan 0.000 0.479 141 R N 1.686 122.142 120.500 -0.074 0.000 2.626 141 R HA 0.815 5.155 4.340 0.000 0.000 0.274 141 R C -2.094 174.127 176.300 -0.132 0.000 1.031 141 R CA -0.447 55.603 56.100 -0.083 0.000 0.898 141 R CB 1.185 31.417 30.300 -0.113 0.000 1.222 141 R HN 0.836 nan 8.270 nan 0.000 0.455 142 I N 4.443 124.909 120.570 -0.173 0.000 2.548 142 I HA 0.445 4.615 4.170 0.000 0.000 0.287 142 I C -0.728 175.132 176.117 -0.429 0.000 1.103 142 I CA -0.836 60.223 61.300 -0.402 0.000 1.049 142 I CB 1.789 39.416 38.000 -0.623 0.000 1.232 142 I HN 0.565 nan 8.210 nan 0.000 0.429 143 R N 6.083 126.365 120.500 -0.364 0.000 2.836 143 R HA 0.886 5.226 4.340 0.000 0.000 0.269 143 R C -1.596 174.689 176.300 -0.026 0.000 1.010 143 R CA -0.326 55.701 56.100 -0.121 0.000 0.930 143 R CB 2.248 32.431 30.300 -0.196 0.000 1.218 143 R HN 0.818 nan 8.270 nan 0.000 0.473 144 C N -0.820 118.556 119.300 0.127 0.000 3.241 144 C HA 0.909 5.369 4.460 0.000 0.000 0.312 144 C C 0.206 175.180 174.990 -0.027 0.000 1.350 144 C CA -0.426 58.630 59.018 0.064 0.000 1.415 144 C CB 1.324 29.171 27.740 0.178 0.000 1.770 144 C HN 0.945 nan 8.230 nan 0.000 0.466 145 G N 1.002 109.768 108.800 -0.058 0.000 2.461 145 G HA2 0.819 4.779 3.960 0.000 0.000 0.329 145 G HA3 0.819 4.779 3.960 0.000 0.000 0.329 145 G C -1.097 173.724 174.900 -0.132 0.000 1.170 145 G CA -0.498 44.552 45.100 -0.083 0.000 0.935 145 G HN 0.897 nan 8.290 nan 0.000 0.492 146 R N -0.777 119.640 120.500 -0.138 0.000 2.710 146 R HA 0.603 4.943 4.340 0.000 0.000 0.270 146 R C -1.301 174.912 176.300 -0.144 0.000 1.021 146 R CA -0.735 55.255 56.100 -0.183 0.000 0.889 146 R CB 1.907 32.065 30.300 -0.237 0.000 1.243 146 R HN 0.557 nan 8.270 nan 0.000 0.464 147 S N 0.174 115.778 115.700 -0.160 0.000 2.538 147 S HA 0.362 4.832 4.470 0.000 0.000 0.288 147 S C -0.350 174.190 174.600 -0.100 0.000 1.108 147 S CA -0.804 57.236 58.200 -0.267 0.000 0.971 147 S CB 2.388 65.337 63.200 -0.418 0.000 1.041 147 S HN 0.276 nan 8.310 nan 0.000 0.483 148 V N 3.603 123.572 119.914 0.091 0.000 2.425 148 V HA 0.092 4.212 4.120 0.000 0.000 0.276 148 V C 0.821 176.955 176.094 0.066 0.000 1.017 148 V CA 0.004 62.382 62.300 0.129 0.000 1.062 148 V CB -0.229 31.708 31.823 0.190 0.000 0.997 148 V HN 0.750 nan 8.190 nan 0.000 0.476 149 K N 4.106 124.521 120.400 0.024 0.000 2.412 149 K HA 0.356 4.676 4.320 0.000 0.000 0.281 149 K C 1.044 177.650 176.600 0.011 0.000 1.027 149 K CA 0.867 57.148 56.287 -0.011 0.000 0.989 149 K CB 0.325 32.820 32.500 -0.008 0.000 0.935 149 K HN 1.054 nan 8.250 nan 0.000 0.475 150 G N 1.791 110.580 108.800 -0.018 0.000 2.134 150 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 150 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 150 G C -0.662 174.263 174.900 0.042 0.000 0.993 150 G CA -0.088 45.019 45.100 0.012 0.000 0.669 150 G HN 0.530 nan 8.290 nan 0.000 0.519 151 V N -0.388 119.557 119.914 0.051 0.000 2.888 151 V HA 0.522 4.642 4.120 0.000 0.000 0.309 151 V C 1.096 177.255 176.094 0.109 0.000 1.114 151 V CA -0.941 61.421 62.300 0.103 0.000 0.940 151 V CB 1.449 33.377 31.823 0.174 0.000 1.021 151 V HN 0.448 nan 8.190 nan 0.000 0.426 152 C N 3.386 122.751 119.300 0.109 0.000 2.775 152 C HA 0.303 4.763 4.460 0.000 0.000 0.391 152 C C 0.800 175.896 174.990 0.176 0.000 1.295 152 C CA -0.265 58.818 59.018 0.109 0.000 2.119 152 C CB -0.544 27.256 27.740 0.100 0.000 2.705 152 C HN 0.685 nan 8.230 nan 0.000 0.710 153 L N 2.428 123.728 121.223 0.129 0.000 2.454 153 L HA 0.253 4.593 4.340 0.000 0.000 0.256 153 L C -1.351 175.637 176.870 0.197 0.000 1.136 153 L CA -1.297 53.634 54.840 0.152 0.000 0.804 153 L CB 0.095 42.182 42.059 0.047 0.000 1.181 153 L HN 0.391 nan 8.230 nan 0.000 0.469 154 P HA -0.125 nan 4.420 nan 0.000 0.218 154 P C -1.628 175.740 177.300 0.112 0.000 1.146 154 P CA 1.317 64.508 63.100 0.152 0.000 0.820 154 P CB -0.647 31.146 31.700 0.154 0.000 0.778 155 P HA -0.011 nan 4.420 nan 0.000 0.233 155 P C 0.776 178.114 177.300 0.064 0.000 1.167 155 P CA 1.472 64.619 63.100 0.078 0.000 0.770 155 P CB -0.201 31.542 31.700 0.072 0.000 0.837 156 A N -1.546 121.318 122.820 0.074 0.000 2.263 156 A HA 0.257 4.577 4.320 0.000 0.000 0.200 156 A C 0.969 178.587 177.584 0.057 0.000 1.428 156 A CA -0.169 51.901 52.037 0.056 0.000 1.050 156 A CB -0.709 18.331 19.000 0.066 0.000 1.226 156 A HN 0.132 nan 8.150 nan 0.000 0.501 157 M N 1.451 121.097 119.600 0.076 0.000 2.249 157 M HA 0.386 4.866 4.480 0.000 0.000 0.340 157 M C 0.471 176.799 176.300 0.047 0.000 1.166 157 M CA 0.426 55.765 55.300 0.065 0.000 1.115 157 M CB 0.212 32.852 32.600 0.066 0.000 1.606 157 M HN 0.350 nan 8.290 nan 0.000 0.448 158 S N 3.340 119.066 115.700 0.043 0.000 2.640 158 S HA 0.307 4.777 4.470 0.000 0.000 0.262 158 S C 0.908 175.530 174.600 0.037 0.000 1.232 158 S CA -0.598 57.631 58.200 0.049 0.000 0.988 158 S CB 0.960 64.200 63.200 0.067 0.000 1.034 158 S HN 0.892 nan 8.310 nan 0.000 0.569 159 R N 0.084 120.611 120.500 0.044 0.000 2.073 159 R HA 0.003 4.343 4.340 0.000 0.000 0.229 159 R C 2.565 178.875 176.300 0.016 0.000 1.120 159 R CA 1.215 57.334 56.100 0.030 0.000 0.967 159 R CB -0.973 29.351 30.300 0.039 0.000 0.862 159 R HN 0.799 nan 8.270 nan 0.000 0.436 160 A N 1.232 124.067 122.820 0.026 0.000 2.015 160 A HA -0.149 4.171 4.320 0.000 0.000 0.219 160 A C 1.734 179.318 177.584 0.000 0.000 1.163 160 A CA 1.173 53.220 52.037 0.017 0.000 0.646 160 A CB -0.150 18.870 19.000 0.033 0.000 0.806 160 A HN 0.328 nan 8.150 nan 0.000 0.448 161 E N -0.789 119.410 120.200 -0.002 0.000 2.086 161 E HA -0.092 4.258 4.350 0.000 0.000 0.190 161 E C 2.205 178.754 176.600 -0.084 0.000 0.975 161 E CA 0.665 57.049 56.400 -0.027 0.000 0.813 161 E CB -0.162 29.537 29.700 -0.002 0.000 0.768 161 E HN 0.598 nan 8.360 nan 0.000 0.457 162 R N 1.419 121.874 120.500 -0.076 0.000 2.120 162 R HA -0.108 4.232 4.340 0.000 0.000 0.234 162 R C 2.078 178.316 176.300 -0.104 0.000 1.123 162 R CA 1.221 57.253 56.100 -0.114 0.000 0.975 162 R CB 0.099 30.360 30.300 -0.066 0.000 0.866 162 R HN 0.030 nan 8.270 nan 0.000 0.446 163 R N -0.192 120.269 120.500 -0.065 0.000 2.093 163 R HA -0.057 4.283 4.340 0.000 0.000 0.224 163 R C 2.225 178.484 176.300 -0.067 0.000 1.101 163 R CA 0.780 56.850 56.100 -0.050 0.000 0.979 163 R CB -0.307 29.980 30.300 -0.023 0.000 0.877 163 R HN 0.155 nan 8.270 nan 0.000 0.441 164 L N 0.743 121.922 121.223 -0.072 0.000 2.027 164 L HA -0.107 4.233 4.340 0.000 0.000 0.206 164 L C 1.947 178.734 176.870 -0.139 0.000 1.074 164 L CA 1.629 56.420 54.840 -0.082 0.000 0.745 164 L CB -0.332 41.693 42.059 -0.056 0.000 0.898 164 L HN -0.107 nan 8.230 nan 0.000 0.433 165 V N 0.055 119.863 119.914 -0.176 0.000 2.490 165 V HA -0.266 3.854 4.120 0.000 0.000 0.250 165 V C 2.590 178.553 176.094 -0.219 0.000 1.061 165 V CA 1.896 64.053 62.300 -0.237 0.000 1.064 165 V CB -0.666 30.924 31.823 -0.387 0.000 0.670 165 V HN 0.643 nan 8.190 nan 0.000 0.461 166 E N 0.098 120.192 120.200 -0.175 0.000 2.046 166 E HA -0.222 4.128 4.350 0.000 0.000 0.190 166 E C 2.380 178.867 176.600 -0.189 0.000 0.982 166 E CA 0.916 57.216 56.400 -0.167 0.000 0.800 166 E CB -0.105 29.549 29.700 -0.076 0.000 0.756 166 E HN 0.316 nan 8.360 nan 0.000 0.449 167 K N 0.740 121.063 120.400 -0.128 0.000 2.009 167 K HA -0.115 4.205 4.320 0.000 0.000 0.210 167 K C 2.146 178.657 176.600 -0.147 0.000 1.049 167 K CA 1.252 57.477 56.287 -0.104 0.000 0.929 167 K CB -0.541 31.919 32.500 -0.066 0.000 0.714 167 K HN 0.125 nan 8.250 nan 0.000 0.440 168 V N 0.757 120.551 119.914 -0.199 0.000 2.490 168 V HA -0.184 3.936 4.120 0.000 0.000 0.250 168 V C 2.378 178.312 176.094 -0.267 0.000 1.061 168 V CA 1.238 63.367 62.300 -0.284 0.000 1.064 168 V CB 0.017 31.513 31.823 -0.544 0.000 0.670 168 V HN 0.057 nan 8.190 nan 0.000 0.461 169 V N 0.254 120.012 119.914 -0.260 0.000 2.500 169 V HA -0.117 4.003 4.120 0.000 0.000 0.243 169 V C 2.580 178.513 176.094 -0.269 0.000 1.039 169 V CA 1.679 63.829 62.300 -0.250 0.000 1.053 169 V CB -0.155 31.526 31.823 -0.237 0.000 0.695 169 V HN 0.735 nan 8.190 nan 0.000 0.463 170 S N 0.181 115.686 115.700 -0.325 0.000 2.368 170 S HA -0.256 4.214 4.470 0.000 0.000 0.225 170 S C 1.636 176.158 174.600 -0.129 0.000 1.030 170 S CA 1.623 59.644 58.200 -0.299 0.000 0.999 170 S CB -0.582 62.355 63.200 -0.438 0.000 0.844 170 S HN 0.531 nan 8.310 nan 0.000 0.459 171 D N 2.755 123.089 120.400 -0.111 0.000 2.106 171 D HA -0.065 4.575 4.640 0.000 0.000 0.191 171 D C 2.324 178.590 176.300 -0.057 0.000 0.997 171 D CA 1.784 55.751 54.000 -0.055 0.000 0.834 171 D CB -0.864 39.911 40.800 -0.043 0.000 0.956 171 D HN 0.539 nan 8.370 nan 0.000 0.448 172 A N 0.454 123.219 122.820 -0.091 0.000 1.933 172 A HA -0.127 4.193 4.320 0.000 0.000 0.218 172 A C 2.374 179.879 177.584 -0.133 0.000 1.175 172 A CA 0.987 52.971 52.037 -0.088 0.000 0.628 172 A CB -0.819 18.125 19.000 -0.093 0.000 0.814 172 A HN 0.260 nan 8.150 nan 0.000 0.444 173 L N -0.489 120.603 121.223 -0.219 0.000 2.353 173 L HA -0.099 4.241 4.340 0.000 0.000 0.220 173 L C 2.575 179.388 176.870 -0.094 0.000 1.133 173 L CA 0.613 55.234 54.840 -0.366 0.000 0.798 173 L CB -0.609 40.941 42.059 -0.848 0.000 0.922 173 L HN 0.488 nan 8.230 nan 0.000 0.445 174 G N -0.167 108.638 108.800 0.008 0.000 2.498 174 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 174 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 174 G C 1.527 176.457 174.900 0.049 0.000 1.119 174 G CA 0.628 45.776 45.100 0.080 0.000 0.766 174 G HN 0.495 nan 8.290 nan 0.000 0.552 175 G N 0.099 108.898 108.800 -0.001 0.000 2.534 175 G HA2 0.149 4.109 3.960 0.000 0.000 0.217 175 G HA3 0.149 4.109 3.960 0.000 0.000 0.217 175 G C 0.757 175.655 174.900 -0.002 0.000 1.128 175 G CA -0.321 44.774 45.100 -0.009 0.000 0.784 175 G HN 0.391 nan 8.290 nan 0.000 0.542 176 L N 0.599 121.829 121.223 0.011 0.000 2.439 176 L HA 0.360 4.700 4.340 0.000 0.000 0.269 176 L C 0.295 177.217 176.870 0.087 0.000 1.179 176 L CA 0.210 55.069 54.840 0.031 0.000 0.828 176 L CB 0.912 43.001 42.059 0.051 0.000 1.106 176 L HN 0.110 nan 8.230 nan 0.000 0.467 177 K N 1.078 121.509 120.400 0.051 0.000 2.469 177 K HA 0.657 4.977 4.320 0.000 0.000 0.268 177 K C 0.128 176.749 176.600 0.036 0.000 1.027 177 K CA -0.305 56.011 56.287 0.050 0.000 0.893 177 K CB 1.749 34.261 32.500 0.022 0.000 1.460 177 K HN 0.688 nan 8.250 nan 0.000 0.449 178 G N 1.872 110.691 108.800 0.032 0.000 2.565 178 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 178 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 178 G C 0.361 175.282 174.900 0.035 0.000 1.165 178 G CA 0.856 45.969 45.100 0.022 0.000 0.977 178 G HN 0.869 nan 8.290 nan 0.000 0.546 179 D N 1.070 121.484 120.400 0.023 0.000 2.355 179 D HA 0.124 4.764 4.640 0.000 0.000 0.218 179 D C 2.295 178.637 176.300 0.070 0.000 1.004 179 D CA 0.823 54.845 54.000 0.038 0.000 0.880 179 D CB -0.063 40.749 40.800 0.021 0.000 0.911 179 D HN 0.487 nan 8.370 nan 0.000 0.528 180 L N 0.097 121.358 121.223 0.063 0.000 2.585 180 L HA 0.321 4.661 4.340 0.000 0.000 0.226 180 L C 1.297 178.384 176.870 0.361 0.000 1.113 180 L CA -0.295 54.617 54.840 0.120 0.000 0.876 180 L CB -0.067 41.935 42.059 -0.095 0.000 1.072 180 L HN -0.035 nan 8.230 nan 0.000 0.468 181 A N 0.198 123.166 122.820 0.247 0.000 2.492 181 A HA 0.468 4.788 4.320 0.000 0.000 0.236 181 A C 0.665 178.395 177.584 0.244 0.000 1.078 181 A CA 0.926 53.132 52.037 0.282 0.000 0.773 181 A CB 0.042 19.127 19.000 0.140 0.000 1.023 181 A HN 0.344 nan 8.150 nan 0.000 0.504 182 G N -0.225 108.669 108.800 0.158 0.000 2.510 182 G HA2 0.544 4.504 3.960 0.000 0.000 0.277 182 G HA3 0.544 4.504 3.960 0.000 0.000 0.277 182 G C -1.140 173.478 174.900 -0.470 0.000 1.223 182 G CA -0.088 44.718 45.100 -0.489 0.000 0.887 182 G HN 0.834 nan 8.290 nan 0.000 0.485 183 K N -1.052 118.741 120.400 -1.011 0.000 2.568 183 K HA 0.452 4.772 4.320 0.000 0.000 0.273 183 K C -2.094 174.074 176.600 -0.720 0.000 0.951 183 K CA -0.763 55.129 56.287 -0.658 0.000 0.854 183 K CB 2.669 34.789 32.500 -0.634 0.000 1.424 183 K HN 0.492 nan 8.250 nan 0.000 0.427 184 Y N 2.479 122.492 120.300 -0.479 0.000 2.308 184 Y HA 0.382 4.932 4.550 0.000 0.000 0.329 184 Y C -1.504 174.050 175.900 -0.575 0.000 1.111 184 Y CA -0.489 57.454 58.100 -0.260 0.000 1.179 184 Y CB 0.582 39.045 38.460 0.005 0.000 1.201 184 Y HN 0.403 nan 8.280 nan 0.000 0.483 185 Y N 7.370 127.383 120.300 -0.478 0.000 2.363 185 Y HA 0.399 4.949 4.550 0.000 0.000 0.325 185 Y C -2.303 173.141 175.900 -0.761 0.000 0.984 185 Y CA -2.716 55.062 58.100 -0.536 0.000 1.248 185 Y CB 0.993 39.283 38.460 -0.283 0.000 1.116 185 Y HN 0.495 nan 8.280 nan 0.000 0.470 186 P HA 0.048 nan 4.420 nan 0.000 0.274 186 P C 0.394 177.564 177.300 -0.217 0.000 1.246 186 P CA -0.368 62.416 63.100 -0.527 0.000 0.795 186 P CB 1.829 33.299 31.700 -0.382 0.000 1.006 187 L N 1.587 122.723 121.223 -0.145 0.000 2.209 187 L HA -0.067 4.273 4.340 0.000 0.000 0.207 187 L C 2.526 179.336 176.870 -0.099 0.000 1.094 187 L CA 2.144 56.908 54.840 -0.127 0.000 0.790 187 L CB -1.856 40.098 42.059 -0.175 0.000 0.932 187 L HN 0.451 nan 8.230 nan 0.000 0.447 188 T N -3.918 110.578 114.554 -0.097 0.000 2.737 188 T HA -0.214 4.136 4.350 0.000 0.000 0.269 188 T C 1.516 176.188 174.700 -0.047 0.000 1.040 188 T CA 1.863 63.926 62.100 -0.062 0.000 1.142 188 T CB -0.984 67.852 68.868 -0.053 0.000 0.861 188 T HN 0.461 nan 8.240 nan 0.000 0.456 189 T N -1.923 112.594 114.554 -0.060 0.000 3.069 189 T HA 0.406 4.756 4.350 0.000 0.000 0.252 189 T C 0.493 175.169 174.700 -0.040 0.000 1.053 189 T CA -0.531 61.542 62.100 -0.046 0.000 0.964 189 T CB -0.304 68.534 68.868 -0.050 0.000 1.005 189 T HN 0.393 nan 8.240 nan 0.000 0.532 190 M N 4.376 123.946 119.600 -0.050 0.000 2.120 190 M HA 0.270 4.750 4.480 0.000 0.000 0.354 190 M C 0.158 176.435 176.300 -0.039 0.000 1.287 190 M CA -0.699 54.572 55.300 -0.048 0.000 1.103 190 M CB 0.631 33.190 32.600 -0.069 0.000 1.623 190 M HN 0.304 nan 8.290 nan 0.000 0.471 191 N N 4.226 122.905 118.700 -0.035 0.000 2.399 191 N HA -0.019 4.721 4.740 0.000 0.000 0.250 191 N C 0.066 175.557 175.510 -0.031 0.000 1.272 191 N CA 0.121 53.155 53.050 -0.027 0.000 0.928 191 N CB 0.625 39.098 38.487 -0.024 0.000 1.158 191 N HN 0.760 nan 8.380 nan 0.000 0.463 192 E N 0.185 120.371 120.200 -0.022 0.000 2.265 192 E HA -0.143 4.207 4.350 0.000 0.000 0.196 192 E C 1.171 177.750 176.600 -0.034 0.000 0.996 192 E CA 1.082 57.468 56.400 -0.024 0.000 0.832 192 E CB 0.194 29.885 29.700 -0.015 0.000 0.756 192 E HN 0.600 nan 8.360 nan 0.000 0.491 193 K N 0.308 120.688 120.400 -0.035 0.000 2.067 193 K HA -0.075 4.245 4.320 0.000 0.000 0.203 193 K C 1.736 178.308 176.600 -0.048 0.000 1.048 193 K CA 1.023 57.287 56.287 -0.038 0.000 0.954 193 K CB 0.140 32.620 32.500 -0.032 0.000 0.737 193 K HN 0.021 nan 8.250 nan 0.000 0.444 194 D N 0.973 121.340 120.400 -0.055 0.000 2.123 194 D HA -0.214 4.426 4.640 0.000 0.000 0.196 194 D C 1.941 178.193 176.300 -0.080 0.000 0.992 194 D CA 1.247 55.204 54.000 -0.072 0.000 0.833 194 D CB -0.036 40.712 40.800 -0.088 0.000 0.954 194 D HN 0.261 nan 8.370 nan 0.000 0.455 195 Q N 0.526 120.278 119.800 -0.080 0.000 2.124 195 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 195 Q C 1.603 177.545 176.000 -0.097 0.000 0.977 195 Q CA 1.183 56.927 55.803 -0.099 0.000 0.850 195 Q CB 0.170 28.859 28.738 -0.081 0.000 0.901 195 Q HN 0.338 nan 8.270 nan 0.000 0.429 196 E N -0.470 119.686 120.200 -0.074 0.000 2.299 196 E HA -0.163 4.187 4.350 0.000 0.000 0.193 196 E C 1.836 178.391 176.600 -0.076 0.000 0.998 196 E CA 0.500 56.856 56.400 -0.074 0.000 0.851 196 E CB 0.146 29.810 29.700 -0.059 0.000 0.795 196 E HN 0.209 nan 8.360 nan 0.000 0.492 197 Q N 0.967 120.730 119.800 -0.062 0.000 2.096 197 Q HA -0.013 4.327 4.340 0.000 0.000 0.197 197 Q C 1.925 177.914 176.000 -0.019 0.000 0.964 197 Q CA 1.034 56.810 55.803 -0.044 0.000 0.838 197 Q CB -0.004 28.714 28.738 -0.033 0.000 0.906 197 Q HN 0.267 nan 8.270 nan 0.000 0.444 198 L N -0.421 120.794 121.223 -0.013 0.000 2.093 198 L HA -0.116 4.224 4.340 0.000 0.000 0.208 198 L C 2.156 179.031 176.870 0.009 0.000 1.085 198 L CA 0.846 55.729 54.840 0.071 0.000 0.755 198 L CB -0.306 41.759 42.059 0.010 0.000 0.904 198 L HN 0.265 nan 8.230 nan 0.000 0.435 199 I N -0.441 120.076 120.570 -0.088 0.000 2.142 199 I HA -0.308 3.862 4.170 0.000 0.000 0.240 199 I C 2.584 178.583 176.117 -0.197 0.000 1.078 199 I CA 1.395 62.618 61.300 -0.128 0.000 1.343 199 I CB -0.339 37.580 38.000 -0.136 0.000 1.046 199 I HN 0.306 nan 8.210 nan 0.000 0.405 200 E N 1.074 121.158 120.200 -0.194 0.000 2.070 200 E HA -0.289 4.061 4.350 0.000 0.000 0.197 200 E C 1.269 177.589 176.600 -0.468 0.000 1.004 200 E CA 1.746 57.982 56.400 -0.273 0.000 0.805 200 E CB 0.027 29.628 29.700 -0.164 0.000 0.744 200 E HN 0.392 nan 8.360 nan 0.000 0.451 201 D N -0.626 119.580 120.400 -0.323 0.000 2.378 201 D HA -0.090 4.550 4.640 0.000 0.000 0.227 201 D C -0.131 175.771 176.300 -0.663 0.000 1.012 201 D CA 0.654 54.427 54.000 -0.378 0.000 0.905 201 D CB 0.028 40.780 40.800 -0.079 0.000 0.895 201 D HN 0.358 nan 8.370 nan 0.000 0.532 202 H N -2.577 116.268 119.070 -0.374 0.000 3.132 202 H HA -0.181 4.375 4.556 0.000 0.000 0.237 202 H C 0.711 175.882 175.328 -0.262 0.000 1.189 202 H CA 0.582 56.460 56.048 -0.283 0.000 1.129 202 H CB -1.919 27.695 29.762 -0.247 0.000 1.225 202 H HN 0.247 nan 8.280 nan 0.000 0.323 203 F N 0.340 120.399 119.950 0.181 0.000 2.220 203 F HA 0.177 4.704 4.527 0.000 0.000 0.290 203 F C 1.462 177.455 175.800 0.323 0.000 1.080 203 F CA 0.367 58.499 58.000 0.221 0.000 1.318 203 F CB 0.225 39.284 39.000 0.098 0.000 1.063 203 F HN 0.059 nan 8.300 nan 0.000 0.498 204 L N 0.411 121.769 121.223 0.226 0.000 2.331 204 L HA 0.469 4.809 4.340 0.000 0.000 0.275 204 L C -0.387 176.259 176.870 -0.374 0.000 1.022 204 L CA -1.406 53.333 54.840 -0.169 0.000 0.812 204 L CB 0.614 42.469 42.059 -0.341 0.000 1.257 204 L HN 0.066 nan 8.230 nan 0.000 0.435 205 F N 0.732 120.196 119.950 -0.810 0.000 2.563 205 F HA 0.343 4.870 4.527 0.000 0.000 0.363 205 F C 0.580 176.237 175.800 -0.238 0.000 1.123 205 F CA -0.850 56.737 58.000 -0.689 0.000 1.307 205 F CB -0.512 37.868 39.000 -1.034 0.000 1.115 205 F HN 0.689 nan 8.300 nan 0.000 0.592 206 E N 1.936 122.139 120.200 0.005 0.000 2.438 206 E HA 0.089 4.439 4.350 0.000 0.000 0.261 206 E C -0.483 176.133 176.600 0.028 0.000 1.103 206 E CA -0.779 55.610 56.400 -0.018 0.000 0.959 206 E CB 0.319 30.011 29.700 -0.013 0.000 0.958 206 E HN 0.619 nan 8.360 nan 0.000 0.447 207 K N 1.394 121.775 120.400 -0.030 0.000 2.505 207 K HA -0.036 4.284 4.320 0.000 0.000 0.272 207 K C -1.794 174.670 176.600 -0.226 0.000 0.963 207 K CA -0.471 55.777 56.287 -0.066 0.000 0.932 207 K CB -0.098 32.349 32.500 -0.089 0.000 0.924 207 K HN 0.520 nan 8.250 nan 0.000 0.520 208 P HA 0.019 nan 4.420 nan 0.000 0.219 208 P C -0.391 176.630 177.300 -0.465 0.000 1.832 208 P CA 0.058 62.642 63.100 -0.859 0.000 1.014 208 P CB -0.069 30.393 31.700 -2.062 0.000 1.939 209 T N -3.162 111.241 114.554 -0.252 0.000 3.043 209 T HA 0.232 4.582 4.350 0.000 0.000 0.272 209 T C 1.006 175.659 174.700 -0.078 0.000 0.990 209 T CA -0.130 61.879 62.100 -0.151 0.000 0.897 209 T CB -0.191 68.611 68.868 -0.110 0.000 1.111 209 T HN 0.170 nan 8.240 nan 0.000 0.529 210 G N 0.835 109.595 108.800 -0.066 0.000 2.414 210 G HA2 0.420 4.380 3.960 0.000 0.000 0.236 210 G HA3 0.420 4.380 3.960 0.000 0.000 0.236 210 G C 1.216 176.118 174.900 0.003 0.000 1.293 210 G CA -0.121 44.974 45.100 -0.009 0.000 0.869 210 G HN 0.450 nan 8.290 nan 0.000 0.556 211 A N 2.577 125.418 122.820 0.036 0.000 1.892 211 A HA -0.138 4.182 4.320 0.000 0.000 0.218 211 A C 2.334 179.933 177.584 0.025 0.000 1.188 211 A CA 1.952 54.007 52.037 0.030 0.000 0.631 211 A CB -0.438 18.589 19.000 0.046 0.000 0.822 211 A HN 0.892 nan 8.150 nan 0.000 0.447 212 L N -0.994 120.251 121.223 0.036 0.000 2.056 212 L HA -0.032 4.308 4.340 0.000 0.000 0.207 212 L C 2.225 179.114 176.870 0.032 0.000 1.078 212 L CA 1.986 56.847 54.840 0.036 0.000 0.749 212 L CB -0.765 41.322 42.059 0.046 0.000 0.901 212 L HN 0.326 nan 8.230 nan 0.000 0.433 213 L N -0.788 120.450 121.223 0.026 0.000 2.083 213 L HA -0.174 4.166 4.340 0.000 0.000 0.209 213 L C 2.436 179.315 176.870 0.014 0.000 1.083 213 L CA 2.253 57.109 54.840 0.026 0.000 0.752 213 L CB -0.641 41.420 42.059 0.004 0.000 0.899 213 L HN 0.633 nan 8.230 nan 0.000 0.433 214 T N -5.040 109.508 114.554 -0.010 0.000 2.781 214 T HA -0.135 4.215 4.350 0.000 0.000 0.252 214 T C 1.821 176.528 174.700 0.012 0.000 1.039 214 T CA 1.162 63.255 62.100 -0.011 0.000 1.147 214 T CB -1.295 67.552 68.868 -0.035 0.000 0.865 214 T HN 0.430 nan 8.240 nan 0.000 0.423 215 T N 1.437 115.998 114.554 0.012 0.000 2.977 215 T HA -0.081 4.269 4.350 0.000 0.000 0.271 215 T C 2.046 176.759 174.700 0.022 0.000 1.105 215 T CA 1.377 63.488 62.100 0.019 0.000 1.116 215 T CB -0.837 68.041 68.868 0.016 0.000 0.878 215 T HN 0.595 nan 8.240 nan 0.000 0.509 216 S N -0.017 115.698 115.700 0.025 0.000 2.556 216 S HA 0.480 4.950 4.470 0.000 0.000 0.216 216 S C 1.816 176.437 174.600 0.035 0.000 0.970 216 S CA 0.236 58.452 58.200 0.026 0.000 0.912 216 S CB -0.415 62.804 63.200 0.032 0.000 0.790 216 S HN 1.198 nan 8.310 nan 0.000 0.504 217 G N 0.146 108.971 108.800 0.042 0.000 2.143 217 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 217 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 217 G C 0.528 175.476 174.900 0.079 0.000 0.981 217 G CA 0.060 45.193 45.100 0.054 0.000 0.665 217 G HN 0.623 nan 8.290 nan 0.000 0.528 218 C N 0.678 120.030 119.300 0.087 0.000 2.578 218 C HA 0.629 5.089 4.460 0.000 0.000 0.285 218 C C 2.281 177.383 174.990 0.187 0.000 1.297 218 C CA 0.837 59.929 59.018 0.124 0.000 1.690 218 C CB -0.971 26.837 27.740 0.114 0.000 1.773 218 C HN 0.937 nan 8.230 nan 0.000 0.594 219 A N -0.204 122.710 122.820 0.157 0.000 2.469 219 A HA 0.267 4.587 4.320 0.000 0.000 0.245 219 A C 0.747 178.482 177.584 0.251 0.000 1.221 219 A CA -0.294 51.859 52.037 0.193 0.000 0.946 219 A CB 0.006 18.996 19.000 -0.017 0.000 1.049 219 A HN 0.567 nan 8.150 nan 0.000 0.529 220 R N 1.170 121.786 120.500 0.194 0.000 2.734 220 R HA 0.173 4.513 4.340 0.000 0.000 0.266 220 R C -0.185 176.233 176.300 0.197 0.000 1.044 220 R CA 0.508 56.706 56.100 0.163 0.000 1.128 220 R CB 0.087 30.456 30.300 0.114 0.000 1.010 220 R HN 0.324 nan 8.270 nan 0.000 0.461 221 D N -0.465 120.032 120.400 0.162 0.000 3.070 221 D HA -0.259 4.381 4.640 0.000 0.000 0.220 221 D C -0.419 175.984 176.300 0.172 0.000 1.176 221 D CA 0.957 55.038 54.000 0.135 0.000 0.924 221 D CB -0.748 40.103 40.800 0.085 0.000 1.124 221 D HN 0.578 nan 8.370 nan 0.000 0.411 222 W N 2.441 123.764 121.300 0.038 0.000 2.409 222 W HA 0.052 4.712 4.660 0.000 0.000 0.338 222 W C -1.550 174.992 176.519 0.038 0.000 1.273 222 W CA -0.027 57.345 57.345 0.045 0.000 1.299 222 W CB 0.321 29.808 29.460 0.046 0.000 1.192 222 W HN 0.033 nan 8.180 nan 0.000 0.565 223 P HA 0.033 nan 4.420 nan 0.000 0.270 223 P C -0.395 176.713 177.300 -0.319 0.000 1.754 223 P CA -0.198 62.537 63.100 -0.608 0.000 1.202 223 P CB 0.026 31.404 31.700 -0.538 0.000 1.592 224 D N 1.292 121.609 120.400 -0.139 0.000 2.472 224 D HA 0.159 4.799 4.640 0.000 0.000 0.248 224 D C 1.589 177.836 176.300 -0.089 0.000 1.174 224 D CA 2.009 55.964 54.000 -0.074 0.000 0.883 224 D CB 0.160 40.950 40.800 -0.016 0.000 1.149 224 D HN 0.363 nan 8.370 nan 0.000 0.488 225 G N 3.498 112.264 108.800 -0.056 0.000 2.162 225 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 225 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 225 G C 0.438 175.317 174.900 -0.034 0.000 0.976 225 G CA 0.385 45.465 45.100 -0.034 0.000 0.655 225 G HN 0.569 nan 8.290 nan 0.000 0.533 226 R N -0.132 120.311 120.500 -0.096 0.000 2.532 226 R HA 0.749 5.089 4.340 0.000 0.000 0.295 226 R C 0.788 177.135 176.300 0.078 0.000 0.968 226 R CA 0.642 56.695 56.100 -0.078 0.000 0.916 226 R CB 1.872 31.948 30.300 -0.373 0.000 1.124 226 R HN 0.724 nan 8.270 nan 0.000 0.463 227 G N 0.785 109.757 108.800 0.287 0.000 2.588 227 G HA2 0.531 4.491 3.960 0.000 0.000 0.281 227 G HA3 0.531 4.491 3.960 0.000 0.000 0.281 227 G C -1.671 173.538 174.900 0.516 0.000 1.223 227 G CA -0.444 44.850 45.100 0.322 0.000 0.871 227 G HN 0.529 nan 8.290 nan 0.000 0.492 228 I N -0.700 120.204 120.570 0.558 0.000 2.715 228 I HA 0.493 4.663 4.170 0.000 0.000 0.288 228 I C -2.191 174.290 176.117 0.607 0.000 1.371 228 I CA -0.771 60.867 61.300 0.562 0.000 1.056 228 I CB 1.750 39.979 38.000 0.382 0.000 1.339 228 I HN 0.755 nan 8.210 nan 0.000 0.425 229 W N 8.294 129.825 121.300 0.385 0.000 2.469 229 W HA 0.648 5.308 4.660 0.000 0.000 0.320 229 W C -0.935 175.719 176.519 0.226 0.000 1.086 229 W CA 0.305 57.795 57.345 0.242 0.000 1.211 229 W CB 0.782 30.326 29.460 0.140 0.000 1.298 229 W HN 0.679 nan 8.180 nan 0.000 0.525 230 H N 1.747 120.621 119.070 -0.327 0.000 2.990 230 H HA 0.517 5.073 4.556 0.000 0.000 0.343 230 H C -0.810 174.022 175.328 -0.826 0.000 1.270 230 H CA -1.289 54.571 56.048 -0.313 0.000 1.118 230 H CB 0.557 30.274 29.762 -0.075 0.000 1.861 230 H HN 0.408 nan 8.280 nan 0.000 0.544 231 N N 0.090 118.762 118.700 -0.047 0.000 2.476 231 N HA 0.112 4.852 4.740 0.000 0.000 0.276 231 N C -0.139 175.419 175.510 0.081 0.000 1.204 231 N CA -0.631 52.408 53.050 -0.019 0.000 0.974 231 N CB 0.330 38.921 38.487 0.173 0.000 1.204 231 N HN 0.684 nan 8.380 nan 0.000 0.543 232 N N 0.442 119.163 118.700 0.036 0.000 2.223 232 N HA -0.148 4.592 4.740 0.000 0.000 0.185 232 N C 0.735 176.208 175.510 -0.061 0.000 1.016 232 N CA 1.128 54.178 53.050 0.001 0.000 0.863 232 N CB -0.240 38.252 38.487 0.010 0.000 0.983 232 N HN 0.701 nan 8.380 nan 0.000 0.429 233 E N 0.614 120.801 120.200 -0.022 0.000 2.478 233 E HA 0.008 4.358 4.350 0.000 0.000 0.198 233 E C -0.062 176.479 176.600 -0.098 0.000 1.046 233 E CA 0.055 56.438 56.400 -0.028 0.000 0.870 233 E CB -0.063 29.659 29.700 0.037 0.000 0.818 233 E HN 0.239 nan 8.360 nan 0.000 0.527 234 K N 0.858 121.147 120.400 -0.185 0.000 2.948 234 K HA -0.219 4.101 4.320 0.000 0.000 0.253 234 K C 0.293 176.843 176.600 -0.083 0.000 0.970 234 K CA 0.802 56.885 56.287 -0.341 0.000 0.716 234 K CB -1.018 30.943 32.500 -0.899 0.000 1.249 234 K HN 0.269 nan 8.250 nan 0.000 0.483 235 N N -0.012 118.743 118.700 0.092 0.000 2.205 235 N HA 0.033 4.773 4.740 0.000 0.000 0.201 235 N C -0.387 175.313 175.510 0.317 0.000 1.128 235 N CA -0.110 53.055 53.050 0.193 0.000 0.867 235 N CB 0.360 38.942 38.487 0.158 0.000 0.996 235 N HN 0.191 nan 8.380 nan 0.000 0.503 236 F N 0.817 120.881 119.950 0.190 0.000 2.585 236 F HA 0.617 5.144 4.527 0.000 0.000 0.319 236 F C -1.919 174.117 175.800 0.393 0.000 1.165 236 F CA -1.038 57.121 58.000 0.264 0.000 0.949 236 F CB 1.030 40.189 39.000 0.264 0.000 1.218 236 F HN -0.179 nan 8.300 nan 0.000 0.453 237 L N 5.713 126.770 121.223 -0.277 0.000 2.376 237 L HA 0.827 5.167 4.340 0.000 0.000 0.258 237 L C -1.217 175.568 176.870 -0.143 0.000 1.013 237 L CA -1.086 53.777 54.840 0.038 0.000 0.822 237 L CB 2.297 44.512 42.059 0.260 0.000 1.388 237 L HN 0.334 nan 8.230 nan 0.000 0.413 238 V N -0.276 119.752 119.914 0.191 0.000 2.488 238 V HA 0.371 4.491 4.120 0.000 0.000 0.293 238 V C -1.266 175.068 176.094 0.400 0.000 1.027 238 V CA -0.572 61.790 62.300 0.104 0.000 0.862 238 V CB 1.441 33.239 31.823 -0.043 0.000 1.008 238 V HN 0.551 nan 8.190 nan 0.000 0.428 239 W N 5.026 126.411 121.300 0.142 0.000 2.304 239 W HA 0.588 5.248 4.660 0.000 0.000 0.313 239 W C -0.127 176.423 176.519 0.051 0.000 1.323 239 W CA -1.363 56.089 57.345 0.179 0.000 1.223 239 W CB 0.333 29.858 29.460 0.109 0.000 1.237 239 W HN 0.367 nan 8.180 nan 0.000 0.535 240 I N 5.147 125.886 120.570 0.281 0.000 2.359 240 I HA 0.148 4.318 4.170 0.000 0.000 0.284 240 I C 0.202 176.326 176.117 0.012 0.000 1.018 240 I CA -0.394 60.962 61.300 0.093 0.000 1.173 240 I CB 0.526 38.525 38.000 -0.001 0.000 1.326 240 I HN 0.427 nan 8.210 nan 0.000 0.462 241 N N 3.500 122.182 118.700 -0.030 0.000 2.989 241 N HA -0.155 4.585 4.740 0.000 0.000 0.247 241 N C 0.404 175.838 175.510 -0.127 0.000 1.119 241 N CA 0.731 53.736 53.050 -0.074 0.000 0.755 241 N CB -0.496 37.931 38.487 -0.101 0.000 1.100 241 N HN 0.784 nan 8.380 nan 0.000 0.550 242 E N 0.900 120.992 120.200 -0.179 0.000 3.257 242 E HA 0.102 4.452 4.350 0.000 0.000 0.402 242 E C 1.116 177.737 176.600 0.035 0.000 0.383 242 E CA -0.095 56.194 56.400 -0.186 0.000 2.262 242 E CB 0.158 29.503 29.700 -0.590 0.000 2.162 242 E HN 0.317 nan 8.360 nan 0.000 0.484 243 E N -0.121 120.112 120.200 0.055 0.000 2.150 243 E HA -0.108 4.242 4.350 0.000 0.000 0.193 243 E C -0.245 176.411 176.600 0.093 0.000 0.985 243 E CA 0.818 57.273 56.400 0.091 0.000 0.814 243 E CB 0.290 30.049 29.700 0.097 0.000 0.752 243 E HN 0.149 nan 8.360 nan 0.000 0.466 244 D N -2.328 118.126 120.400 0.090 0.000 2.490 244 D HA 0.165 4.805 4.640 0.000 0.000 0.232 244 D C 0.378 176.777 176.300 0.166 0.000 1.053 244 D CA -0.499 53.561 54.000 0.099 0.000 0.914 244 D CB 1.006 41.830 40.800 0.040 0.000 1.431 244 D HN 0.131 nan 8.370 nan 0.000 0.483 245 H N 0.189 119.246 119.070 -0.022 0.000 2.390 245 H HA -0.008 4.548 4.556 0.000 0.000 0.298 245 H C 0.286 175.589 175.328 -0.041 0.000 1.106 245 H CA 0.872 56.896 56.048 -0.040 0.000 1.297 245 H CB 0.577 30.307 29.762 -0.054 0.000 1.375 245 H HN 0.200 nan 8.280 nan 0.000 0.509 246 I N 0.146 120.771 120.570 0.092 0.000 2.722 246 I HA 0.274 4.444 4.170 0.000 0.000 0.292 246 I C -0.860 175.248 176.117 -0.015 0.000 1.267 246 I CA -0.771 60.542 61.300 0.022 0.000 1.036 246 I CB 2.640 40.620 38.000 -0.034 0.000 1.281 246 I HN -0.063 nan 8.210 nan 0.000 0.423 247 R N 4.785 125.265 120.500 -0.033 0.000 2.483 247 R HA 0.538 4.878 4.340 0.000 0.000 0.303 247 R C -1.349 174.818 176.300 -0.221 0.000 0.987 247 R CA -0.815 55.187 56.100 -0.162 0.000 0.881 247 R CB 2.198 32.304 30.300 -0.323 0.000 1.177 247 R HN 0.313 nan 8.270 nan 0.000 0.451 248 V N 5.757 125.575 119.914 -0.160 0.000 2.383 248 V HA 0.482 4.602 4.120 0.000 0.000 0.275 248 V C 0.438 176.486 176.094 -0.075 0.000 1.036 248 V CA -0.379 61.817 62.300 -0.174 0.000 0.889 248 V CB 1.266 33.023 31.823 -0.111 0.000 0.985 248 V HN 0.530 nan 8.190 nan 0.000 0.459 249 I N 3.938 124.383 120.570 -0.208 0.000 2.466 249 I HA 0.453 4.623 4.170 0.000 0.000 0.289 249 I C -0.147 176.007 176.117 0.062 0.000 1.026 249 I CA -0.203 61.047 61.300 -0.083 0.000 1.078 249 I CB 2.129 40.006 38.000 -0.205 0.000 1.249 249 I HN 0.563 nan 8.210 nan 0.000 0.429 250 S N 7.987 123.824 115.700 0.228 0.000 2.501 250 S HA 0.916 5.386 4.470 0.000 0.000 0.301 250 S C -0.602 174.098 174.600 0.166 0.000 1.096 250 S CA -0.569 57.806 58.200 0.292 0.000 1.063 250 S CB 0.920 64.367 63.200 0.412 0.000 1.042 250 S HN 0.627 nan 8.310 nan 0.000 0.494 251 M N 2.818 122.525 119.600 0.178 0.000 2.603 251 M HA 0.602 5.082 4.480 0.000 0.000 0.275 251 M C -1.776 174.609 176.300 0.143 0.000 1.226 251 M CA -0.913 54.464 55.300 0.129 0.000 0.870 251 M CB 1.894 34.575 32.600 0.134 0.000 1.716 251 M HN 0.704 nan 8.290 nan 0.000 0.482 252 Q N 0.386 120.246 119.800 0.100 0.000 2.666 252 Q HA 0.534 4.874 4.340 0.000 0.000 0.276 252 Q C -2.098 173.942 176.000 0.067 0.000 0.952 252 Q CA -1.174 54.691 55.803 0.104 0.000 0.850 252 Q CB 2.070 30.870 28.738 0.104 0.000 1.512 252 Q HN 0.778 nan 8.270 nan 0.000 0.395 253 K N 0.808 121.252 120.400 0.074 0.000 2.180 253 K HA 0.662 4.982 4.320 0.000 0.000 0.251 253 K C 0.492 177.132 176.600 0.066 0.000 1.014 253 K CA 0.906 57.227 56.287 0.057 0.000 0.913 253 K CB 0.541 33.081 32.500 0.066 0.000 1.008 253 K HN 0.975 nan 8.250 nan 0.000 0.490 254 G N -0.133 108.708 108.800 0.068 0.000 2.642 254 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 254 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 254 G C 0.497 175.466 174.900 0.115 0.000 1.338 254 G CA -0.334 44.818 45.100 0.086 0.000 0.883 254 G HN 0.752 nan 8.290 nan 0.000 0.570 255 G N -0.950 107.933 108.800 0.140 0.000 3.159 255 G HA2 0.374 4.334 3.960 0.000 0.000 0.232 255 G HA3 0.374 4.334 3.960 0.000 0.000 0.232 255 G C 0.383 175.381 174.900 0.163 0.000 1.116 255 G CA 1.142 46.371 45.100 0.215 0.000 0.767 255 G HN 0.803 nan 8.290 nan 0.000 0.547 256 D N 1.442 121.899 120.400 0.094 0.000 2.482 256 D HA 0.048 4.688 4.640 0.000 0.000 0.244 256 D C 1.581 177.928 176.300 0.078 0.000 1.242 256 D CA -0.192 53.841 54.000 0.055 0.000 1.097 256 D CB 0.004 40.835 40.800 0.052 0.000 1.109 256 D HN 0.107 nan 8.370 nan 0.000 0.510 257 L N 3.186 124.456 121.223 0.079 0.000 2.072 257 L HA -0.119 4.221 4.340 0.000 0.000 0.205 257 L C 2.192 179.136 176.870 0.123 0.000 1.079 257 L CA 1.009 55.916 54.840 0.112 0.000 0.752 257 L CB -0.021 42.134 42.059 0.160 0.000 0.906 257 L HN 0.301 nan 8.230 nan 0.000 0.436 258 K N 0.058 120.519 120.400 0.102 0.000 2.009 258 K HA -0.235 4.085 4.320 0.000 0.000 0.210 258 K C 2.019 178.734 176.600 0.192 0.000 1.049 258 K CA 1.732 58.127 56.287 0.181 0.000 0.929 258 K CB -0.240 32.332 32.500 0.120 0.000 0.714 258 K HN 0.390 nan 8.250 nan 0.000 0.440 259 A N 0.464 123.355 122.820 0.118 0.000 1.948 259 A HA -0.159 4.161 4.320 0.000 0.000 0.220 259 A C 2.247 179.883 177.584 0.086 0.000 1.177 259 A CA 1.960 54.043 52.037 0.077 0.000 0.636 259 A CB -0.736 18.302 19.000 0.064 0.000 0.815 259 A HN 0.219 nan 8.150 nan 0.000 0.449 260 V N -1.331 118.663 119.914 0.134 0.000 2.427 260 V HA -0.186 3.934 4.120 0.000 0.000 0.248 260 V C 2.238 178.489 176.094 0.261 0.000 1.051 260 V CA 1.858 64.257 62.300 0.165 0.000 1.048 260 V CB -0.866 31.037 31.823 0.134 0.000 0.666 260 V HN 0.632 nan 8.190 nan 0.000 0.456 261 F N 1.178 121.172 119.950 0.072 0.000 2.186 261 F HA -0.118 4.409 4.527 0.000 0.000 0.299 261 F C 2.688 178.534 175.800 0.076 0.000 1.090 261 F CA 1.562 59.634 58.000 0.121 0.000 1.307 261 F CB -0.786 38.289 39.000 0.124 0.000 1.019 261 F HN 0.174 nan 8.300 nan 0.000 0.489 262 S N -0.077 115.519 115.700 -0.173 0.000 2.419 262 S HA -0.202 4.268 4.470 0.000 0.000 0.233 262 S C 2.377 176.769 174.600 -0.347 0.000 1.016 262 S CA 1.341 59.102 58.200 -0.732 0.000 0.974 262 S CB -0.394 62.315 63.200 -0.819 0.000 0.786 262 S HN 0.537 nan 8.310 nan 0.000 0.492 263 R N -1.123 119.332 120.500 -0.074 0.000 2.090 263 R HA 0.066 4.406 4.340 0.000 0.000 0.219 263 R C 2.105 178.451 176.300 0.077 0.000 1.100 263 R CA 1.032 57.127 56.100 -0.008 0.000 0.991 263 R CB -0.502 29.851 30.300 0.089 0.000 0.893 263 R HN 0.512 nan 8.270 nan 0.000 0.443 264 F N 1.441 121.438 119.950 0.077 0.000 2.069 264 F HA -0.162 4.365 4.527 0.000 0.000 0.298 264 F C 2.069 177.913 175.800 0.073 0.000 1.113 264 F CA 1.869 59.969 58.000 0.167 0.000 1.214 264 F CB -0.603 38.542 39.000 0.241 0.000 0.978 264 F HN 0.081 nan 8.300 nan 0.000 0.474 265 A N 0.657 123.441 122.820 -0.061 0.000 1.902 265 A HA -0.201 4.119 4.320 0.000 0.000 0.217 265 A C 2.472 179.907 177.584 -0.249 0.000 1.181 265 A CA 1.725 53.621 52.037 -0.234 0.000 0.623 265 A CB -0.888 17.952 19.000 -0.266 0.000 0.818 265 A HN 0.469 nan 8.150 nan 0.000 0.443 266 R N -0.798 119.566 120.500 -0.227 0.000 2.066 266 R HA -0.115 4.225 4.340 0.000 0.000 0.232 266 R C 2.329 178.462 176.300 -0.279 0.000 1.131 266 R CA 1.524 57.491 56.100 -0.221 0.000 0.955 266 R CB -0.647 29.525 30.300 -0.214 0.000 0.851 266 R HN 0.501 nan 8.270 nan 0.000 0.432 267 G N 1.026 109.603 108.800 -0.372 0.000 2.403 267 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 267 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 267 G C 1.327 176.077 174.900 -0.250 0.000 1.154 267 G CA 0.281 45.020 45.100 -0.602 0.000 0.784 267 G HN 0.275 nan 8.290 nan 0.000 0.538 268 L N 0.642 121.716 121.223 -0.250 0.000 2.017 268 L HA 0.091 4.431 4.340 0.000 0.000 0.208 268 L C 2.660 179.406 176.870 -0.208 0.000 1.073 268 L CA 1.406 56.074 54.840 -0.287 0.000 0.745 268 L CB -0.575 41.112 42.059 -0.620 0.000 0.894 268 L HN 0.200 nan 8.230 nan 0.000 0.432 269 L N -0.791 120.314 121.223 -0.198 0.000 2.046 269 L HA -0.170 4.170 4.340 0.000 0.000 0.208 269 L C 2.684 179.479 176.870 -0.126 0.000 1.077 269 L CA 1.062 55.818 54.840 -0.140 0.000 0.747 269 L CB -0.744 41.243 42.059 -0.120 0.000 0.896 269 L HN 0.294 nan 8.230 nan 0.000 0.432 270 E N 0.028 120.139 120.200 -0.148 0.000 2.038 270 E HA -0.187 4.163 4.350 0.000 0.000 0.195 270 E C 2.357 178.884 176.600 -0.122 0.000 1.000 270 E CA 1.214 57.532 56.400 -0.137 0.000 0.803 270 E CB -0.481 29.112 29.700 -0.179 0.000 0.750 270 E HN 0.242 nan 8.360 nan 0.000 0.448 271 V N 1.576 121.418 119.914 -0.119 0.000 2.231 271 V HA -0.294 3.826 4.120 0.000 0.000 0.248 271 V C 2.285 178.312 176.094 -0.112 0.000 1.054 271 V CA 2.240 64.472 62.300 -0.112 0.000 1.015 271 V CB -0.506 31.270 31.823 -0.078 0.000 0.638 271 V HN 0.305 nan 8.190 nan 0.000 0.444 272 E N -0.687 119.443 120.200 -0.117 0.000 2.160 272 E HA -0.271 4.079 4.350 0.000 0.000 0.195 272 E C 2.437 178.992 176.600 -0.075 0.000 0.991 272 E CA 1.247 57.584 56.400 -0.104 0.000 0.810 272 E CB -0.194 29.442 29.700 -0.108 0.000 0.742 272 E HN 0.429 nan 8.360 nan 0.000 0.466 273 R N 0.629 121.083 120.500 -0.077 0.000 2.115 273 R HA -0.089 4.251 4.340 0.000 0.000 0.226 273 R C 2.067 178.334 176.300 -0.056 0.000 1.100 273 R CA 0.735 56.798 56.100 -0.063 0.000 0.980 273 R CB 0.036 30.296 30.300 -0.067 0.000 0.875 273 R HN 0.166 nan 8.270 nan 0.000 0.445 274 L N -0.068 121.117 121.223 -0.064 0.000 2.127 274 L HA -0.070 4.270 4.340 0.000 0.000 0.203 274 L C 2.585 179.439 176.870 -0.027 0.000 1.080 274 L CA 0.458 55.267 54.840 -0.052 0.000 0.768 274 L CB -0.345 41.671 42.059 -0.072 0.000 0.924 274 L HN 0.135 nan 8.230 nan 0.000 0.444 275 M N 0.291 119.873 119.600 -0.030 0.000 2.089 275 M HA -0.293 4.187 4.480 0.000 0.000 0.257 275 M C 2.312 178.632 176.300 0.034 0.000 1.071 275 M CA 1.832 57.143 55.300 0.018 0.000 1.096 275 M CB -0.939 31.649 32.600 -0.019 0.000 1.330 275 M HN 0.195 nan 8.290 nan 0.000 0.403 276 K N 0.137 120.531 120.400 -0.011 0.000 2.026 276 K HA -0.188 4.132 4.320 0.000 0.000 0.208 276 K C 1.862 178.435 176.600 -0.045 0.000 1.048 276 K CA 1.529 57.799 56.287 -0.028 0.000 0.929 276 K CB -0.126 32.353 32.500 -0.035 0.000 0.713 276 K HN 0.314 nan 8.250 nan 0.000 0.439 277 E N -0.509 119.668 120.200 -0.038 0.000 2.273 277 E HA -0.197 4.153 4.350 0.000 0.000 0.198 277 E C 0.967 177.533 176.600 -0.056 0.000 1.002 277 E CA 1.008 57.382 56.400 -0.043 0.000 0.828 277 E CB 0.054 29.733 29.700 -0.035 0.000 0.747 277 E HN 0.393 nan 8.360 nan 0.000 0.491 278 C N -0.318 118.950 119.300 -0.053 0.000 2.974 278 C HA 0.350 4.810 4.460 0.000 0.000 0.282 278 C C 1.269 176.001 174.990 -0.431 0.000 1.292 278 C CA 0.196 59.157 59.018 -0.095 0.000 1.710 278 C CB -0.338 27.474 27.740 0.119 0.000 2.036 278 C HN 0.622 nan 8.230 nan 0.000 0.629 279 G N 1.135 109.728 108.800 -0.345 0.000 2.137 279 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 279 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 279 G C -0.430 174.173 174.900 -0.495 0.000 1.002 279 G CA 0.011 44.874 45.100 -0.396 0.000 0.702 279 G HN 0.753 nan 8.290 nan 0.000 0.515 280 H N -0.313 118.741 119.070 -0.027 0.000 2.762 280 H HA 0.565 5.121 4.556 0.000 0.000 0.310 280 H C 0.820 176.133 175.328 -0.024 0.000 1.004 280 H CA -0.088 55.946 56.048 -0.024 0.000 1.267 280 H CB 1.336 31.081 29.762 -0.028 0.000 1.437 280 H HN 0.447 nan 8.280 nan 0.000 0.498 281 G N 2.666 111.507 108.800 0.069 0.000 2.467 281 G HA2 0.357 4.317 3.960 0.000 0.000 0.257 281 G HA3 0.357 4.317 3.960 0.000 0.000 0.257 281 G C -0.190 174.740 174.900 0.050 0.000 1.227 281 G CA -0.717 44.407 45.100 0.040 0.000 0.835 281 G HN 0.494 nan 8.290 nan 0.000 0.556 282 L N 1.583 122.838 121.223 0.053 0.000 2.371 282 L HA 0.278 4.618 4.340 0.000 0.000 0.272 282 L C 0.986 177.921 176.870 0.109 0.000 1.124 282 L CA -0.579 54.299 54.840 0.063 0.000 0.816 282 L CB 1.441 43.524 42.059 0.041 0.000 1.129 282 L HN 0.494 nan 8.230 nan 0.000 0.448 283 M N 4.079 123.709 119.600 0.050 0.000 2.364 283 M HA 0.060 4.540 4.480 0.000 0.000 0.342 283 M C -0.790 175.550 176.300 0.067 0.000 1.601 283 M CA 0.451 55.750 55.300 -0.002 0.000 1.156 283 M CB -0.249 32.284 32.600 -0.112 0.000 1.912 283 M HN 0.537 nan 8.290 nan 0.000 0.460 284 H N 3.455 122.468 119.070 -0.094 0.000 2.806 284 H HA 0.498 5.054 4.556 0.000 0.000 0.367 284 H C -1.731 173.465 175.328 -0.219 0.000 1.136 284 H CA -0.859 55.079 56.048 -0.183 0.000 1.178 284 H CB 1.385 31.029 29.762 -0.196 0.000 1.718 284 H HN 0.771 nan 8.280 nan 0.000 0.540 285 N N 2.437 120.678 118.700 -0.765 0.000 2.314 285 N HA 0.129 4.869 4.740 0.000 0.000 0.304 285 N C 0.167 175.407 175.510 -0.451 0.000 1.073 285 N CA -0.474 52.295 53.050 -0.467 0.000 0.822 285 N CB 1.838 40.046 38.487 -0.465 0.000 1.280 285 N HN 0.707 nan 8.380 nan 0.000 0.489 286 D N 1.019 121.338 120.400 -0.134 0.000 2.144 286 D HA -0.060 4.580 4.640 0.000 0.000 0.199 286 D C 1.415 177.689 176.300 -0.044 0.000 0.984 286 D CA 1.376 55.361 54.000 -0.025 0.000 0.834 286 D CB 0.334 41.146 40.800 0.021 0.000 0.955 286 D HN 0.494 nan 8.370 nan 0.000 0.465 287 R N -0.905 119.555 120.500 -0.067 0.000 2.128 287 R HA 0.186 4.526 4.340 0.000 0.000 0.211 287 R C 1.654 177.909 176.300 -0.075 0.000 1.067 287 R CA 0.366 56.476 56.100 0.017 0.000 1.010 287 R CB 0.249 30.604 30.300 0.091 0.000 0.922 287 R HN 0.203 nan 8.270 nan 0.000 0.457 288 L N -0.539 120.489 121.223 -0.325 0.000 2.693 288 L HA 0.349 4.689 4.340 0.000 0.000 0.235 288 L C 0.988 177.428 176.870 -0.718 0.000 1.127 288 L CA 0.157 54.664 54.840 -0.555 0.000 0.914 288 L CB 0.840 42.510 42.059 -0.648 0.000 1.193 288 L HN 0.366 nan 8.230 nan 0.000 0.502 289 G N -0.084 108.259 108.800 -0.762 0.000 2.512 289 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 289 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 289 G C -0.569 173.742 174.900 -0.981 0.000 1.199 289 G CA -0.342 44.162 45.100 -0.994 0.000 0.941 289 G HN 0.021 nan 8.290 nan 0.000 0.569 290 Y N 0.707 120.723 120.300 -0.474 0.000 2.442 290 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 290 Y C 1.380 177.076 175.900 -0.340 0.000 1.129 290 Y CA -0.181 57.733 58.100 -0.310 0.000 1.365 290 Y CB 0.590 38.953 38.460 -0.160 0.000 1.233 290 Y HN 0.419 nan 8.280 nan 0.000 0.529 291 I N 3.863 124.338 120.570 -0.158 0.000 2.331 291 I HA 0.275 4.445 4.170 0.000 0.000 0.292 291 I C -0.453 175.549 176.117 -0.192 0.000 0.998 291 I CA -0.172 60.963 61.300 -0.274 0.000 1.267 291 I CB 0.659 38.413 38.000 -0.409 0.000 1.386 291 I HN 0.572 nan 8.210 nan 0.000 0.476 292 C N 3.321 122.540 119.300 -0.136 0.000 2.971 292 C HA 0.267 4.727 4.460 0.000 0.000 0.310 292 C C 1.900 176.931 174.990 0.067 0.000 1.285 292 C CA -0.304 58.677 59.018 -0.062 0.000 1.593 292 C CB 2.014 29.729 27.740 -0.043 0.000 2.076 292 C HN 0.866 nan 8.230 nan 0.000 0.472 293 T N 0.147 114.733 114.554 0.054 0.000 2.653 293 T HA -0.214 4.136 4.350 0.000 0.000 0.268 293 T C 0.707 175.487 174.700 0.134 0.000 1.035 293 T CA 1.617 63.785 62.100 0.113 0.000 1.154 293 T CB -0.093 68.818 68.868 0.073 0.000 0.862 293 T HN 0.812 nan 8.240 nan 0.000 0.441 294 C N 2.465 121.818 119.300 0.087 0.000 2.330 294 C HA 0.413 4.873 4.460 0.000 0.000 0.344 294 C C -1.576 173.458 174.990 0.074 0.000 1.273 294 C CA -2.270 56.776 59.018 0.047 0.000 1.879 294 C CB 0.951 28.701 27.740 0.018 0.000 2.376 294 C HN 0.285 nan 8.230 nan 0.000 0.534 295 P HA -0.084 nan 4.420 nan 0.000 0.231 295 P C 1.272 178.640 177.300 0.113 0.000 1.154 295 P CA 1.540 64.707 63.100 0.112 0.000 0.762 295 P CB -0.066 31.684 31.700 0.082 0.000 0.790 296 T N -6.496 108.063 114.554 0.008 0.000 3.081 296 T HA 0.099 4.449 4.350 0.000 0.000 0.250 296 T C 0.789 175.493 174.700 0.007 0.000 1.100 296 T CA 0.109 62.160 62.100 -0.081 0.000 1.038 296 T CB -0.430 68.266 68.868 -0.286 0.000 0.962 296 T HN -0.081 nan 8.240 nan 0.000 0.516 297 N N 1.164 119.874 118.700 0.017 0.000 2.918 297 N HA 0.528 5.268 4.740 0.000 0.000 0.270 297 N C -0.901 174.573 175.510 -0.060 0.000 1.536 297 N CA -0.122 52.913 53.050 -0.025 0.000 0.877 297 N CB 0.848 39.318 38.487 -0.027 0.000 1.190 297 N HN 0.469 nan 8.380 nan 0.000 0.492 298 M N -1.530 117.986 119.600 -0.140 0.000 2.708 298 M HA 0.544 5.024 4.480 0.000 0.000 0.280 298 M C 1.346 177.428 176.300 -0.363 0.000 1.095 298 M CA -0.625 54.512 55.300 -0.270 0.000 0.822 298 M CB 0.808 33.185 32.600 -0.371 0.000 1.698 298 M HN 0.326 nan 8.290 nan 0.000 0.475 299 G N 0.735 109.190 108.800 -0.575 0.000 2.692 299 G HA2 -0.393 3.567 3.960 0.000 0.000 0.339 299 G HA3 -0.393 3.567 3.960 0.000 0.000 0.339 299 G C 0.885 175.531 174.900 -0.423 0.000 1.226 299 G CA 1.827 46.393 45.100 -0.890 0.000 0.979 299 G HN 0.910 nan 8.290 nan 0.000 0.549 300 T N -1.089 113.389 114.554 -0.126 0.000 2.951 300 T HA 0.192 4.542 4.350 0.000 0.000 0.268 300 T C 1.796 176.544 174.700 0.079 0.000 1.073 300 T CA 2.190 64.355 62.100 0.108 0.000 1.134 300 T CB -0.359 68.606 68.868 0.162 0.000 0.884 300 T HN 2.070 nan 8.240 nan 0.000 0.479 301 V N -0.501 119.404 119.914 -0.015 0.000 3.292 301 V HA -0.164 3.956 4.120 0.000 0.000 0.184 301 V C 0.376 176.466 176.094 -0.006 0.000 0.459 301 V CA 0.654 62.941 62.300 -0.023 0.000 1.088 301 V CB -2.883 28.927 31.823 -0.022 0.000 1.239 301 V HN 0.549 nan 8.190 nan 0.000 1.148 302 V N 1.180 121.097 119.914 0.005 0.000 2.350 302 V HA 0.466 4.586 4.120 0.000 0.000 0.276 302 V C 0.528 176.571 176.094 -0.085 0.000 1.028 302 V CA -0.196 62.090 62.300 -0.023 0.000 0.860 302 V CB 1.575 33.408 31.823 0.017 0.000 0.990 302 V HN 0.554 nan 8.190 nan 0.000 0.453 303 R N 4.269 124.694 120.500 -0.124 0.000 2.337 303 R HA 0.733 5.073 4.340 0.000 0.000 0.319 303 R C -0.493 175.706 176.300 -0.167 0.000 0.954 303 R CA -0.317 55.710 56.100 -0.123 0.000 0.840 303 R CB 1.281 31.522 30.300 -0.098 0.000 1.164 303 R HN 0.759 nan 8.270 nan 0.000 0.472 304 A N 2.952 125.675 122.820 -0.163 0.000 2.304 304 A HA 0.631 4.951 4.320 0.000 0.000 0.323 304 A C -0.735 176.789 177.584 -0.100 0.000 1.195 304 A CA -0.534 51.395 52.037 -0.179 0.000 0.826 304 A CB 1.293 20.156 19.000 -0.228 0.000 1.184 304 A HN 0.829 nan 8.150 nan 0.000 0.496 305 S N 0.328 115.976 115.700 -0.087 0.000 2.651 305 S HA 0.843 5.313 4.470 0.000 0.000 0.279 305 S C -0.537 174.033 174.600 -0.050 0.000 1.148 305 S CA -0.119 58.053 58.200 -0.047 0.000 0.837 305 S CB 1.189 64.376 63.200 -0.022 0.000 1.138 305 S HN 1.998 nan 8.310 nan 0.000 0.478 306 V N -1.585 118.318 119.914 -0.019 0.000 2.962 306 V HA 0.613 4.733 4.120 0.000 0.000 0.313 306 V C -1.046 175.094 176.094 0.076 0.000 1.099 306 V CA -0.907 61.384 62.300 -0.015 0.000 0.971 306 V CB 1.339 33.142 31.823 -0.034 0.000 1.028 306 V HN 1.079 nan 8.190 nan 0.000 0.430 307 H N 2.936 122.002 119.070 -0.006 0.000 2.872 307 H HA 0.462 5.018 4.556 0.000 0.000 0.273 307 H C -0.468 174.883 175.328 0.039 0.000 1.205 307 H CA -0.434 55.618 56.048 0.006 0.000 1.342 307 H CB 1.227 30.960 29.762 -0.048 0.000 1.469 307 H HN 0.550 nan 8.280 nan 0.000 0.487 308 L N 4.600 125.941 121.223 0.196 0.000 2.260 308 L HA 0.251 4.591 4.340 0.000 0.000 0.289 308 L C 0.211 177.208 176.870 0.211 0.000 1.057 308 L CA -0.561 54.375 54.840 0.159 0.000 0.811 308 L CB 0.417 42.545 42.059 0.115 0.000 1.184 308 L HN 0.512 nan 8.230 nan 0.000 0.429 309 R N 5.618 126.225 120.500 0.178 0.000 2.234 309 R HA 0.435 4.775 4.340 0.000 0.000 0.324 309 R C -1.143 175.280 176.300 0.205 0.000 1.054 309 R CA -0.287 55.909 56.100 0.159 0.000 0.912 309 R CB 0.506 30.848 30.300 0.069 0.000 1.030 309 R HN 0.691 nan 8.270 nan 0.000 0.455 310 L N 5.446 126.780 121.223 0.185 0.000 2.594 310 L HA 0.331 4.671 4.340 0.000 0.000 0.245 310 L C 0.988 177.894 176.870 0.060 0.000 1.460 310 L CA -0.436 54.475 54.840 0.119 0.000 0.865 310 L CB 1.364 43.376 42.059 -0.079 0.000 1.131 310 L HN 0.897 nan 8.230 nan 0.000 0.506 311 A N 0.371 123.229 122.820 0.063 0.000 2.032 311 A HA -0.171 4.149 4.320 0.000 0.000 0.221 311 A C 1.544 178.906 177.584 -0.370 0.000 1.165 311 A CA 1.986 53.917 52.037 -0.177 0.000 0.645 311 A CB -0.273 18.543 19.000 -0.308 0.000 0.807 311 A HN 0.553 nan 8.150 nan 0.000 0.453 312 F N -2.205 117.729 119.950 -0.028 0.000 2.537 312 F HA 0.270 4.797 4.527 0.000 0.000 0.277 312 F C 1.779 177.527 175.800 -0.087 0.000 1.013 312 F CA 0.028 58.008 58.000 -0.034 0.000 1.332 312 F CB -0.481 38.519 39.000 -0.000 0.000 1.108 312 F HN 0.062 nan 8.300 nan 0.000 0.679 313 L N 1.360 122.614 121.223 0.051 0.000 2.261 313 L HA -0.200 4.140 4.340 0.000 0.000 0.216 313 L C 2.323 178.889 176.870 -0.507 0.000 1.114 313 L CA 1.706 56.447 54.840 -0.166 0.000 0.777 313 L CB -0.409 41.518 42.059 -0.219 0.000 0.910 313 L HN 0.375 nan 8.230 nan 0.000 0.440 314 E N -0.589 119.279 120.200 -0.553 0.000 2.268 314 E HA -0.265 4.085 4.350 0.000 0.000 0.195 314 E C 1.774 178.233 176.600 -0.234 0.000 0.995 314 E CA 0.908 56.911 56.400 -0.662 0.000 0.836 314 E CB 0.010 29.543 29.700 -0.279 0.000 0.763 314 E HN 0.258 nan 8.360 nan 0.000 0.491 315 K N 0.356 120.692 120.400 -0.106 0.000 2.305 315 K HA 0.045 4.365 4.320 0.000 0.000 0.199 315 K C 0.720 177.339 176.600 0.032 0.000 1.047 315 K CA 0.315 56.593 56.287 -0.016 0.000 0.976 315 K CB -0.133 32.363 32.500 -0.007 0.000 0.765 315 K HN 0.232 nan 8.250 nan 0.000 0.474 316 H N 1.848 120.900 119.070 -0.030 0.000 2.886 316 H HA 0.006 4.562 4.556 0.000 0.000 0.329 316 H C -1.718 173.643 175.328 0.054 0.000 1.044 316 H CA -1.311 54.748 56.048 0.017 0.000 1.456 316 H CB 1.193 30.967 29.762 0.020 0.000 1.464 316 H HN -0.029 nan 8.280 nan 0.000 0.573 317 P HA -0.101 nan 4.420 nan 0.000 0.223 317 P C 0.420 177.823 177.300 0.172 0.000 1.144 317 P CA 1.160 64.256 63.100 -0.007 0.000 0.783 317 P CB 0.256 31.872 31.700 -0.141 0.000 0.771 318 R N -2.309 118.470 120.500 0.465 0.000 2.509 318 R HA 0.172 4.512 4.340 0.000 0.000 0.300 318 R C 1.567 177.981 176.300 0.191 0.000 0.985 318 R CA -0.447 55.817 56.100 0.273 0.000 1.092 318 R CB -0.474 29.973 30.300 0.245 0.000 1.237 318 R HN 0.033 nan 8.270 nan 0.000 0.546 319 F N 2.634 122.619 119.950 0.058 0.000 2.065 319 F HA -0.245 4.282 4.527 0.000 0.000 0.298 319 F C 1.397 177.138 175.800 -0.099 0.000 1.112 319 F CA 1.817 59.784 58.000 -0.056 0.000 1.212 319 F CB -0.003 38.953 39.000 -0.074 0.000 0.975 319 F HN -0.034 nan 8.300 nan 0.000 0.476 320 D N -0.079 120.149 120.400 -0.287 0.000 2.149 320 D HA -0.169 4.471 4.640 0.000 0.000 0.201 320 D C 2.244 178.388 176.300 -0.261 0.000 0.972 320 D CA 1.231 54.987 54.000 -0.408 0.000 0.835 320 D CB -0.572 40.081 40.800 -0.246 0.000 0.966 320 D HN 0.533 nan 8.370 nan 0.000 0.476 321 E N 0.412 120.529 120.200 -0.138 0.000 2.085 321 E HA -0.206 4.144 4.350 0.000 0.000 0.194 321 E C 2.048 178.580 176.600 -0.114 0.000 0.994 321 E CA 0.743 57.083 56.400 -0.099 0.000 0.801 321 E CB -0.093 29.585 29.700 -0.036 0.000 0.743 321 E HN 0.196 nan 8.360 nan 0.000 0.453 322 M N 0.484 120.017 119.600 -0.113 0.000 2.067 322 M HA -0.192 4.288 4.480 0.000 0.000 0.260 322 M C 2.288 178.494 176.300 -0.156 0.000 1.069 322 M CA 1.446 56.681 55.300 -0.109 0.000 1.117 322 M CB -0.087 32.468 32.600 -0.075 0.000 1.334 322 M HN 0.180 nan 8.290 nan 0.000 0.407 323 L N -0.373 120.697 121.223 -0.256 0.000 2.081 323 L HA -0.187 4.153 4.340 0.000 0.000 0.212 323 L C 2.530 179.263 176.870 -0.227 0.000 1.080 323 L CA 1.478 56.153 54.840 -0.275 0.000 0.754 323 L CB -1.333 40.462 42.059 -0.441 0.000 0.893 323 L HN 0.555 nan 8.230 nan 0.000 0.433 324 G N -0.407 108.251 108.800 -0.236 0.000 2.403 324 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 324 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 324 G C 1.699 176.498 174.900 -0.168 0.000 1.154 324 G CA 0.293 45.250 45.100 -0.238 0.000 0.784 324 G HN 0.295 nan 8.290 nan 0.000 0.538 325 K N -0.331 119.997 120.400 -0.119 0.000 2.296 325 K HA 0.243 4.563 4.320 0.000 0.000 0.200 325 K C 2.017 178.583 176.600 -0.057 0.000 1.048 325 K CA 0.166 56.411 56.287 -0.071 0.000 0.966 325 K CB -0.057 32.410 32.500 -0.054 0.000 0.754 325 K HN 0.242 nan 8.250 nan 0.000 0.466 326 L N 0.608 121.786 121.223 -0.075 0.000 2.591 326 L HA 0.093 4.433 4.340 0.000 0.000 0.228 326 L C -0.101 176.745 176.870 -0.041 0.000 1.133 326 L CA -0.061 54.749 54.840 -0.051 0.000 0.880 326 L CB 0.026 42.050 42.059 -0.058 0.000 1.033 326 L HN 0.163 nan 8.230 nan 0.000 0.450 327 R N 0.528 120.984 120.500 -0.073 0.000 3.422 327 R HA -0.146 4.194 4.340 0.000 0.000 0.267 327 R C -0.741 175.572 176.300 0.021 0.000 1.074 327 R CA 0.650 56.715 56.100 -0.059 0.000 0.718 327 R CB -2.561 27.741 30.300 0.005 0.000 1.157 327 R HN 0.320 nan 8.270 nan 0.000 0.440 328 L N -0.345 120.860 121.223 -0.030 0.000 2.322 328 L HA 0.588 4.928 4.340 0.000 0.000 0.281 328 L C 1.329 178.223 176.870 0.040 0.000 1.014 328 L CA -0.598 54.258 54.840 0.026 0.000 0.815 328 L CB 2.009 44.048 42.059 -0.033 0.000 1.247 328 L HN 0.162 nan 8.230 nan 0.000 0.421 329 G N 1.893 110.820 108.800 0.210 0.000 2.448 329 G HA2 0.436 4.396 3.960 0.000 0.000 0.285 329 G HA3 0.436 4.396 3.960 0.000 0.000 0.285 329 G C -0.998 173.977 174.900 0.125 0.000 1.176 329 G CA -0.373 44.900 45.100 0.288 0.000 0.852 329 G HN 0.613 nan 8.290 nan 0.000 0.530 330 K N 0.853 121.316 120.400 0.105 0.000 2.443 330 K HA 0.607 4.927 4.320 0.000 0.000 0.252 330 K C -0.508 176.230 176.600 0.229 0.000 0.933 330 K CA -0.796 55.524 56.287 0.055 0.000 0.792 330 K CB 1.730 34.114 32.500 -0.193 0.000 1.185 330 K HN 0.622 nan 8.250 nan 0.000 0.425 331 R N 1.412 122.108 120.500 0.327 0.000 2.846 331 R HA 0.461 4.801 4.340 0.000 0.000 0.263 331 R C -0.063 176.526 176.300 0.481 0.000 1.080 331 R CA -1.147 55.245 56.100 0.487 0.000 0.961 331 R CB 1.286 31.750 30.300 0.273 0.000 1.231 331 R HN 0.742 nan 8.270 nan 0.000 0.465 332 G N -0.677 108.303 108.800 0.299 0.000 2.580 332 G HA2 0.209 4.169 3.960 0.000 0.000 0.278 332 G HA3 0.209 4.169 3.960 0.000 0.000 0.278 332 G C 0.391 175.290 174.900 -0.002 0.000 1.212 332 G CA -0.442 44.732 45.100 0.124 0.000 0.939 332 G HN 0.529 nan 8.290 nan 0.000 0.513 333 T N -0.750 113.721 114.554 -0.139 0.000 3.118 333 T HA 0.104 4.454 4.350 0.000 0.000 0.260 333 T C 1.863 176.556 174.700 -0.012 0.000 1.139 333 T CA 0.882 62.784 62.100 -0.330 0.000 1.085 333 T CB 0.352 69.007 68.868 -0.355 0.000 0.934 333 T HN 0.599 nan 8.240 nan 0.000 0.518 334 G N -0.026 108.797 108.800 0.038 0.000 3.159 334 G HA2 0.569 4.529 3.960 0.000 0.000 0.232 334 G HA3 0.569 4.529 3.960 0.000 0.000 0.232 334 G C 0.639 175.595 174.900 0.093 0.000 1.116 334 G CA 0.101 45.260 45.100 0.098 0.000 0.767 334 G HN 0.818 nan 8.290 nan 0.000 0.547 335 G N 0.014 108.861 108.800 0.078 0.000 2.265 335 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 335 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 335 G C 0.380 175.291 174.900 0.018 0.000 1.299 335 G CA 0.300 45.456 45.100 0.092 0.000 1.117 335 G HN 0.073 nan 8.290 nan 0.000 0.485 336 E N 0.067 120.278 120.200 0.019 0.000 2.017 336 E HA -0.042 4.308 4.350 0.000 0.000 0.193 336 E C 1.970 178.466 176.600 -0.173 0.000 0.997 336 E CA 1.538 57.940 56.400 0.003 0.000 0.804 336 E CB -0.234 29.493 29.700 0.044 0.000 0.757 336 E HN 0.744 nan 8.360 nan 0.000 0.448 337 S N 0.686 116.197 115.700 -0.315 0.000 4.120 337 S HA 0.257 4.727 4.470 0.000 0.000 0.196 337 S C -0.415 173.334 174.600 -1.418 0.000 1.447 337 S CA -0.069 57.617 58.200 -0.858 0.000 0.939 337 S CB -0.035 62.939 63.200 -0.376 0.000 1.496 337 S HN 0.278 nan 8.310 nan 0.000 0.460 338 S N 1.379 116.247 115.700 -1.386 0.000 2.656 338 S HA 0.624 5.094 4.470 0.000 0.000 0.265 338 S C -1.100 173.230 174.600 -0.451 0.000 1.110 338 S CA -1.186 56.509 58.200 -0.841 0.000 0.821 338 S CB 0.347 63.312 63.200 -0.391 0.000 1.099 338 S HN 0.430 nan 8.310 nan 0.000 0.471 339 L N 0.888 121.985 121.223 -0.211 0.000 2.299 339 L HA 0.900 5.240 4.340 0.000 0.000 0.268 339 L C 0.933 177.793 176.870 -0.017 0.000 1.012 339 L CA -1.071 53.689 54.840 -0.132 0.000 0.816 339 L CB 1.131 43.175 42.059 -0.026 0.000 1.355 339 L HN 1.048 nan 8.230 nan 0.000 0.457 340 A N 0.062 122.905 122.820 0.038 0.000 2.327 340 A HA 0.605 4.925 4.320 0.000 0.000 0.255 340 A C -0.183 177.284 177.584 -0.196 0.000 1.099 340 A CA 0.082 51.961 52.037 -0.264 0.000 0.801 340 A CB 0.200 18.684 19.000 -0.859 0.000 1.062 340 A HN 0.733 nan 8.150 nan 0.000 0.496 341 T N -1.639 112.774 114.554 -0.236 0.000 3.237 341 T HA 0.499 4.849 4.350 0.000 0.000 0.319 341 T C -0.621 173.994 174.700 -0.143 0.000 1.037 341 T CA 0.135 62.147 62.100 -0.146 0.000 1.048 341 T CB 1.457 70.262 68.868 -0.105 0.000 1.081 341 T HN 0.968 nan 8.240 nan 0.000 0.455 342 D N 1.713 122.050 120.400 -0.106 0.000 2.981 342 D HA -0.226 4.414 4.640 0.000 0.000 0.223 342 D C 0.640 176.886 176.300 -0.091 0.000 1.151 342 D CA 1.573 55.522 54.000 -0.085 0.000 0.827 342 D CB -1.598 39.161 40.800 -0.068 0.000 1.101 342 D HN 1.100 nan 8.370 nan 0.000 0.426 343 S N -2.704 112.922 115.700 -0.123 0.000 3.127 343 S HA -0.213 4.257 4.470 0.000 0.000 0.281 343 S C 0.411 174.974 174.600 -0.062 0.000 1.293 343 S CA 1.427 59.588 58.200 -0.064 0.000 1.156 343 S CB -1.345 61.857 63.200 0.003 0.000 1.389 343 S HN 0.542 nan 8.310 nan 0.000 0.672 344 T N 1.936 116.366 114.554 -0.207 0.000 2.771 344 T HA 0.577 4.927 4.350 0.000 0.000 0.291 344 T C -0.444 174.070 174.700 -0.309 0.000 0.954 344 T CA 0.018 62.046 62.100 -0.119 0.000 1.045 344 T CB 0.419 69.219 68.868 -0.114 0.000 0.917 344 T HN 0.221 nan 8.240 nan 0.000 0.484 345 Y N 1.005 121.302 120.300 -0.004 0.000 2.429 345 Y HA 0.367 4.917 4.550 0.000 0.000 0.342 345 Y C 0.307 176.253 175.900 0.076 0.000 1.004 345 Y CA -1.748 56.373 58.100 0.036 0.000 1.075 345 Y CB 1.056 39.571 38.460 0.091 0.000 1.214 345 Y HN 0.504 nan 8.280 nan 0.000 0.455 346 D N 3.214 123.767 120.400 0.255 0.000 2.374 346 D HA 0.157 4.797 4.640 0.000 0.000 0.240 346 D C -0.748 175.690 176.300 0.231 0.000 1.229 346 D CA 0.094 54.294 54.000 0.333 0.000 0.895 346 D CB 0.096 41.089 40.800 0.322 0.000 1.046 346 D HN 0.281 nan 8.370 nan 0.000 0.498 347 I N 2.733 123.407 120.570 0.173 0.000 2.392 347 I HA 0.371 4.541 4.170 0.000 0.000 0.295 347 I C 0.493 176.644 176.117 0.056 0.000 0.985 347 I CA -0.572 60.784 61.300 0.094 0.000 1.221 347 I CB 0.977 39.009 38.000 0.053 0.000 1.366 347 I HN 0.490 nan 8.210 nan 0.000 0.467 348 S N 4.718 120.450 115.700 0.053 0.000 2.565 348 S HA 0.363 4.833 4.470 0.000 0.000 0.269 348 S C -0.887 173.746 174.600 0.055 0.000 1.153 348 S CA -1.083 57.138 58.200 0.034 0.000 0.835 348 S CB 1.870 65.086 63.200 0.027 0.000 1.122 348 S HN 0.654 nan 8.310 nan 0.000 0.462 349 N N 2.683 121.400 118.700 0.028 0.000 2.411 349 N HA -0.096 4.644 4.740 0.000 0.000 0.265 349 N C 0.713 176.286 175.510 0.105 0.000 1.266 349 N CA -0.362 52.722 53.050 0.057 0.000 0.889 349 N CB 0.254 38.748 38.487 0.012 0.000 1.069 349 N HN 0.952 nan 8.380 nan 0.000 0.476 350 W N 3.245 124.524 121.300 -0.034 0.000 2.453 350 W HA 0.165 4.825 4.660 0.000 0.000 0.289 350 W C -0.218 176.291 176.519 -0.018 0.000 1.215 350 W CA 0.772 58.094 57.345 -0.038 0.000 1.297 350 W CB -0.042 29.376 29.460 -0.069 0.000 1.113 350 W HN 0.596 nan 8.180 nan 0.000 0.551 351 A N 1.449 124.369 122.820 0.166 0.000 2.257 351 A HA 0.495 4.815 4.320 0.000 0.000 0.289 351 A C 0.854 178.515 177.584 0.129 0.000 1.095 351 A CA -0.234 51.903 52.037 0.166 0.000 0.836 351 A CB 0.681 19.849 19.000 0.280 0.000 1.111 351 A HN 0.348 nan 8.150 nan 0.000 0.497 352 R N -0.582 120.039 120.500 0.201 0.000 2.637 352 R HA 0.274 4.614 4.340 0.000 0.000 0.262 352 R C -0.609 175.616 176.300 -0.125 0.000 0.959 352 R CA -0.269 55.839 56.100 0.013 0.000 1.061 352 R CB 0.397 30.686 30.300 -0.018 0.000 1.610 352 R HN 0.531 nan 8.270 nan 0.000 0.548 353 L N 0.971 121.965 121.223 -0.381 0.000 2.313 353 L HA 0.488 4.828 4.340 0.000 0.000 0.283 353 L C 0.200 177.059 176.870 -0.019 0.000 1.013 353 L CA 0.304 54.869 54.840 -0.458 0.000 0.816 353 L CB 1.616 42.977 42.059 -1.163 0.000 1.236 353 L HN 0.504 nan 8.230 nan 0.000 0.419 354 G N 3.544 112.516 108.800 0.288 0.000 2.201 354 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 354 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 354 G C 0.088 175.073 174.900 0.142 0.000 0.994 354 G CA -0.183 45.141 45.100 0.373 0.000 0.644 354 G HN 0.543 nan 8.290 nan 0.000 0.508 355 K N 0.148 120.599 120.400 0.085 0.000 2.378 355 K HA 0.711 5.031 4.320 0.000 0.000 0.244 355 K C 0.464 177.063 176.600 -0.001 0.000 1.039 355 K CA -0.125 56.179 56.287 0.029 0.000 0.863 355 K CB 1.854 34.396 32.500 0.070 0.000 1.326 355 K HN 0.357 nan 8.250 nan 0.000 0.460 356 S N -0.238 115.468 115.700 0.010 0.000 2.713 356 S HA 0.167 4.637 4.470 0.000 0.000 0.277 356 S C 0.737 175.399 174.600 0.102 0.000 1.168 356 S CA -0.283 57.945 58.200 0.048 0.000 0.994 356 S CB 1.102 64.330 63.200 0.047 0.000 1.054 356 S HN 0.576 nan 8.310 nan 0.000 0.555 357 E N 0.198 120.497 120.200 0.165 0.000 2.107 357 E HA 0.015 4.365 4.350 0.000 0.000 0.191 357 E C 2.164 178.832 176.600 0.114 0.000 0.982 357 E CA 0.768 57.287 56.400 0.197 0.000 0.809 357 E CB -0.133 29.791 29.700 0.373 0.000 0.756 357 E HN 0.592 nan 8.360 nan 0.000 0.459 358 R N 0.895 121.522 120.500 0.211 0.000 2.093 358 R HA -0.078 4.262 4.340 0.000 0.000 0.224 358 R C 1.728 178.053 176.300 0.042 0.000 1.101 358 R CA 1.099 57.298 56.100 0.165 0.000 0.979 358 R CB 0.044 30.519 30.300 0.292 0.000 0.877 358 R HN 0.214 nan 8.270 nan 0.000 0.441 359 E N 0.508 120.741 120.200 0.055 0.000 2.085 359 E HA -0.196 4.154 4.350 0.000 0.000 0.194 359 E C 2.084 178.690 176.600 0.010 0.000 0.994 359 E CA 1.302 57.722 56.400 0.033 0.000 0.801 359 E CB -0.047 29.677 29.700 0.040 0.000 0.743 359 E HN 0.336 nan 8.360 nan 0.000 0.453 360 L N 0.351 121.573 121.223 -0.001 0.000 2.109 360 L HA -0.129 4.211 4.340 0.000 0.000 0.207 360 L C 2.403 179.224 176.870 -0.083 0.000 1.086 360 L CA 0.448 55.276 54.840 -0.019 0.000 0.760 360 L CB -0.131 41.926 42.059 -0.003 0.000 0.910 360 L HN 0.037 nan 8.230 nan 0.000 0.437 361 V N -0.533 119.271 119.914 -0.182 0.000 2.515 361 V HA -0.278 3.842 4.120 0.000 0.000 0.250 361 V C 2.336 178.357 176.094 -0.122 0.000 1.058 361 V CA 1.596 63.733 62.300 -0.271 0.000 1.064 361 V CB -0.393 31.031 31.823 -0.665 0.000 0.675 361 V HN 0.431 nan 8.190 nan 0.000 0.461 362 Q N -0.248 119.514 119.800 -0.065 0.000 2.245 362 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 362 Q C 1.985 177.992 176.000 0.012 0.000 0.955 362 Q CA 1.234 57.033 55.803 -0.006 0.000 0.870 362 Q CB -0.163 28.584 28.738 0.016 0.000 0.945 362 Q HN 0.466 nan 8.270 nan 0.000 0.461 363 V N 0.309 120.226 119.914 0.004 0.000 2.358 363 V HA -0.226 3.894 4.120 0.000 0.000 0.246 363 V C 2.213 178.316 176.094 0.015 0.000 1.047 363 V CA 1.515 63.825 62.300 0.016 0.000 1.035 363 V CB -0.610 31.227 31.823 0.023 0.000 0.658 363 V HN 0.467 nan 8.190 nan 0.000 0.452 364 L N 0.077 121.302 121.223 0.002 0.000 1.990 364 L HA -0.192 4.148 4.340 0.000 0.000 0.213 364 L C 2.475 179.373 176.870 0.047 0.000 1.072 364 L CA 2.152 56.996 54.840 0.007 0.000 0.755 364 L CB -0.387 41.663 42.059 -0.015 0.000 0.889 364 L HN 0.229 nan 8.230 nan 0.000 0.432 365 V N -0.048 119.927 119.914 0.101 0.000 2.407 365 V HA -0.279 3.841 4.120 0.000 0.000 0.248 365 V C 2.213 178.401 176.094 0.156 0.000 1.055 365 V CA 1.874 64.309 62.300 0.225 0.000 1.049 365 V CB -0.598 31.329 31.823 0.173 0.000 0.662 365 V HN 0.435 nan 8.190 nan 0.000 0.455 366 D N 0.704 121.151 120.400 0.078 0.000 2.097 366 D HA -0.091 4.549 4.640 0.000 0.000 0.197 366 D C 2.232 178.548 176.300 0.027 0.000 0.984 366 D CA 1.709 55.739 54.000 0.051 0.000 0.826 366 D CB -0.610 40.208 40.800 0.031 0.000 0.973 366 D HN 0.434 nan 8.370 nan 0.000 0.460 367 G N 0.292 109.096 108.800 0.007 0.000 2.408 367 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 367 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 367 G C 1.847 176.718 174.900 -0.048 0.000 1.150 367 G CA 0.537 45.624 45.100 -0.021 0.000 0.776 367 G HN 0.218 nan 8.290 nan 0.000 0.542 368 V N 1.524 121.396 119.914 -0.070 0.000 2.407 368 V HA -0.204 3.916 4.120 0.000 0.000 0.248 368 V C 2.677 178.669 176.094 -0.169 0.000 1.055 368 V CA 1.791 63.980 62.300 -0.185 0.000 1.049 368 V CB -0.413 31.174 31.823 -0.394 0.000 0.662 368 V HN 0.331 nan 8.190 nan 0.000 0.455 369 N N -0.003 118.685 118.700 -0.021 0.000 2.104 369 N HA -0.155 4.585 4.740 0.000 0.000 0.190 369 N C 1.722 177.202 175.510 -0.051 0.000 1.024 369 N CA 1.422 54.482 53.050 0.018 0.000 0.853 369 N CB -0.433 38.112 38.487 0.096 0.000 1.008 369 N HN 0.375 nan 8.380 nan 0.000 0.424 370 L N 1.596 122.792 121.223 -0.045 0.000 2.017 370 L HA -0.047 4.293 4.340 0.000 0.000 0.208 370 L C 2.077 178.898 176.870 -0.082 0.000 1.073 370 L CA 1.307 56.113 54.840 -0.056 0.000 0.745 370 L CB -0.888 41.145 42.059 -0.043 0.000 0.894 370 L HN 0.100 nan 8.230 nan 0.000 0.432 371 L N -0.974 120.198 121.223 -0.085 0.000 2.042 371 L HA -0.263 4.077 4.340 0.000 0.000 0.210 371 L C 2.541 179.324 176.870 -0.145 0.000 1.076 371 L CA 1.658 56.450 54.840 -0.080 0.000 0.749 371 L CB -0.624 41.404 42.059 -0.051 0.000 0.893 371 L HN 0.274 nan 8.230 nan 0.000 0.432 372 I N -0.125 120.302 120.570 -0.239 0.000 2.252 372 I HA -0.233 3.937 4.170 0.000 0.000 0.245 372 I C 2.765 178.666 176.117 -0.361 0.000 1.102 372 I CA 1.107 62.130 61.300 -0.463 0.000 1.385 372 I CB -0.423 37.221 38.000 -0.594 0.000 1.064 372 I HN 0.184 nan 8.210 nan 0.000 0.414 373 A N -0.421 122.273 122.820 -0.211 0.000 1.969 373 A HA -0.184 4.136 4.320 0.000 0.000 0.218 373 A C 2.401 179.918 177.584 -0.111 0.000 1.169 373 A CA 1.381 53.335 52.037 -0.139 0.000 0.635 373 A CB -1.047 17.899 19.000 -0.090 0.000 0.810 373 A HN 0.521 nan 8.150 nan 0.000 0.445 374 C N -0.999 118.237 119.300 -0.108 0.000 2.466 374 C HA -0.054 4.406 4.460 0.000 0.000 0.278 374 C C 2.435 177.377 174.990 -0.079 0.000 1.288 374 C CA 1.180 60.141 59.018 -0.095 0.000 1.722 374 C CB -1.036 26.642 27.740 -0.104 0.000 2.017 374 C HN 0.750 nan 8.230 nan 0.000 0.488 375 D N 0.552 120.912 120.400 -0.066 0.000 2.092 375 D HA -0.148 4.492 4.640 0.000 0.000 0.193 375 D C 2.174 178.434 176.300 -0.067 0.000 0.994 375 D CA 1.406 55.411 54.000 0.008 0.000 0.828 375 D CB -0.090 40.783 40.800 0.122 0.000 0.963 375 D HN 0.382 nan 8.370 nan 0.000 0.450 376 K N -0.009 120.352 120.400 -0.066 0.000 2.034 376 K HA -0.208 4.112 4.320 0.000 0.000 0.214 376 K C 2.171 178.689 176.600 -0.138 0.000 1.051 376 K CA 1.370 57.610 56.287 -0.080 0.000 0.931 376 K CB -0.046 32.421 32.500 -0.056 0.000 0.715 376 K HN 0.081 nan 8.250 nan 0.000 0.446 377 K N 0.831 121.169 120.400 -0.104 0.000 2.057 377 K HA -0.110 4.210 4.320 0.000 0.000 0.207 377 K C 2.184 178.724 176.600 -0.101 0.000 1.049 377 K CA 1.173 57.407 56.287 -0.088 0.000 0.931 377 K CB -0.340 32.123 32.500 -0.061 0.000 0.714 377 K HN 0.217 nan 8.250 nan 0.000 0.440 378 L N 0.760 121.923 121.223 -0.100 0.000 2.131 378 L HA -0.150 4.190 4.340 0.000 0.000 0.210 378 L C 2.523 179.248 176.870 -0.242 0.000 1.092 378 L CA 1.111 55.910 54.840 -0.068 0.000 0.759 378 L CB -0.416 41.672 42.059 0.049 0.000 0.903 378 L HN 0.310 nan 8.230 nan 0.000 0.435 379 E N 0.768 120.622 120.200 -0.577 0.000 2.204 379 E HA -0.170 4.180 4.350 0.000 0.000 0.194 379 E C 1.700 178.065 176.600 -0.392 0.000 0.989 379 E CA 0.932 56.735 56.400 -0.995 0.000 0.824 379 E CB 0.114 29.143 29.700 -1.117 0.000 0.756 379 E HN 0.444 nan 8.360 nan 0.000 0.477 380 A N 0.046 122.729 122.820 -0.229 0.000 2.411 380 A HA 0.342 4.662 4.320 0.000 0.000 0.251 380 A C 1.307 178.851 177.584 -0.067 0.000 1.317 380 A CA 0.551 52.518 52.037 -0.117 0.000 0.904 380 A CB -0.417 18.531 19.000 -0.087 0.000 0.993 380 A HN 0.353 nan 8.150 nan 0.000 0.504 381 G N -0.771 107.994 108.800 -0.058 0.000 2.258 381 G HA2 -0.303 3.657 3.960 0.000 0.000 0.274 381 G HA3 -0.303 3.657 3.960 0.000 0.000 0.274 381 G C 0.184 175.080 174.900 -0.007 0.000 1.021 381 G CA 0.953 46.045 45.100 -0.013 0.000 0.798 381 G HN 0.698 nan 8.290 nan 0.000 0.507 382 Q N -0.539 119.251 119.800 -0.016 0.000 2.286 382 Q HA 0.721 5.061 4.340 0.000 0.000 0.250 382 Q C 0.656 176.662 176.000 0.011 0.000 1.021 382 Q CA -0.083 55.716 55.803 -0.007 0.000 0.930 382 Q CB 1.167 29.893 28.738 -0.021 0.000 1.266 382 Q HN 0.602 nan 8.270 nan 0.000 0.491 383 S N -0.278 115.431 115.700 0.014 0.000 2.593 383 S HA 0.513 4.983 4.470 0.000 0.000 0.297 383 S C 0.198 174.807 174.600 0.016 0.000 1.112 383 S CA -0.748 57.473 58.200 0.035 0.000 1.043 383 S CB 0.775 63.997 63.200 0.037 0.000 1.054 383 S HN 0.678 nan 8.310 nan 0.000 0.516 384 I N -1.712 118.872 120.570 0.023 0.000 3.966 384 I HA 0.361 4.531 4.170 0.000 0.000 0.324 384 I C 1.025 177.121 176.117 -0.035 0.000 1.517 384 I CA -0.352 60.925 61.300 -0.039 0.000 1.117 384 I CB 0.220 38.146 38.000 -0.124 0.000 1.190 384 I HN 0.704 nan 8.210 nan 0.000 0.466 385 D N 3.308 123.722 120.400 0.023 0.000 2.092 385 D HA -0.277 4.363 4.640 0.000 0.000 0.193 385 D C 1.377 177.679 176.300 0.004 0.000 0.994 385 D CA 2.407 56.427 54.000 0.033 0.000 0.828 385 D CB 0.035 40.864 40.800 0.048 0.000 0.963 385 D HN 0.659 nan 8.370 nan 0.000 0.450 386 D N 0.151 120.551 120.400 -0.001 0.000 2.264 386 D HA -0.169 4.471 4.640 0.000 0.000 0.208 386 D C 2.102 178.392 176.300 -0.017 0.000 0.966 386 D CA 0.584 54.580 54.000 -0.007 0.000 0.864 386 D CB -0.456 40.341 40.800 -0.005 0.000 0.933 386 D HN 0.438 nan 8.370 nan 0.000 0.499 387 M N 0.289 119.872 119.600 -0.029 0.000 2.514 387 M HA 0.195 4.675 4.480 0.000 0.000 0.258 387 M C 1.063 177.336 176.300 -0.046 0.000 1.119 387 M CA 0.151 55.428 55.300 -0.038 0.000 1.111 387 M CB 0.389 32.960 32.600 -0.049 0.000 1.390 387 M HN -0.166 nan 8.290 nan 0.000 0.475 388 I N 2.670 123.210 120.570 -0.050 0.000 2.588 388 I HA 0.102 4.272 4.170 0.000 0.000 0.283 388 I C -1.989 174.108 176.117 -0.033 0.000 1.119 388 I CA -1.839 59.431 61.300 -0.051 0.000 1.419 388 I CB 0.024 37.993 38.000 -0.051 0.000 1.394 388 I HN -0.186 nan 8.210 nan 0.000 0.562 389 P HA 0.044 nan 4.420 nan 0.000 0.266 389 P C -0.506 176.783 177.300 -0.019 0.000 1.195 389 P CA -0.126 62.959 63.100 -0.024 0.000 0.768 389 P CB 0.479 32.162 31.700 -0.027 0.000 0.838 390 K N 0.000 120.392 120.400 -0.013 0.000 2.780 390 K HA 0.000 4.320 4.320 0.000 0.000 0.191 390 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 390 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543