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 1fl3_1_H DATA FIRST_RESID 2 DATA SEQUENCE AALLESGGGL VKPGGSLKLS cTASGITFSX RXYIMSWVRQ IPEKRLEWVA DATA SEQUENCE SISSGGITYY PDSVAGRFTI SRDNVRNILY LQMSSLRSED TALYYcARGQ DATA SEQUENCE GRPYWGQGTS VTVSAAKTTP PSVYPAAPGC GDTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGG XXSSVHTFPA LLQSGLYTMS SSVTVPSSTW PSXTVTcSVA DATA SEQUENCE HPASSTTVDK KLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.427 177.584 -0.262 0.000 1.274 2 A CA 0.000 51.881 52.037 -0.260 0.000 0.836 2 A CB 0.000 18.766 19.000 -0.390 0.000 0.831 3 A N 2.102 124.789 122.820 -0.222 0.000 2.549 3 A HA 0.867 5.189 4.320 0.002 0.000 0.297 3 A C -1.372 176.150 177.584 -0.104 0.000 1.061 3 A CA -0.455 51.499 52.037 -0.138 0.000 0.690 3 A CB 1.192 20.152 19.000 -0.065 0.000 1.287 3 A HN 1.080 nan 8.150 nan 0.000 0.402 4 L N 1.526 122.730 121.223 -0.032 0.000 2.329 4 L HA 0.640 4.982 4.340 0.002 0.000 0.279 4 L C -0.907 176.004 176.870 0.069 0.000 1.014 4 L CA -0.610 54.254 54.840 0.040 0.000 0.814 4 L CB 1.832 43.935 42.059 0.072 0.000 1.257 4 L HN 0.681 nan 8.230 nan 0.000 0.424 5 L N 2.914 124.185 121.223 0.079 0.000 2.406 5 L HA 0.417 4.758 4.340 0.002 0.000 0.270 5 L C -0.782 176.153 176.870 0.108 0.000 0.982 5 L CA -0.550 54.341 54.840 0.085 0.000 0.843 5 L CB 2.035 44.129 42.059 0.058 0.000 1.225 5 L HN 0.576 nan 8.230 nan 0.000 0.412 6 E N 2.128 122.408 120.200 0.134 0.000 2.349 6 E HA 0.539 4.890 4.350 0.002 0.000 0.265 6 E C -0.871 175.819 176.600 0.151 0.000 1.064 6 E CA 0.041 56.554 56.400 0.190 0.000 0.886 6 E CB 1.746 31.591 29.700 0.241 0.000 1.036 6 E HN 0.362 nan 8.360 nan 0.000 0.413 7 S N 0.139 115.940 115.700 0.168 0.000 2.550 7 S HA 0.617 5.088 4.470 0.002 0.000 0.270 7 S C 0.147 174.793 174.600 0.077 0.000 1.145 7 S CA 0.125 58.387 58.200 0.103 0.000 0.852 7 S CB 1.269 64.525 63.200 0.093 0.000 1.119 7 S HN 0.793 nan 8.310 nan 0.000 0.465 8 G N 1.624 110.442 108.800 0.030 0.000 2.253 8 G HA2 -0.077 3.885 3.960 0.002 0.000 0.209 8 G HA3 -0.077 3.885 3.960 0.002 0.000 0.209 8 G C 0.740 175.606 174.900 -0.057 0.000 0.997 8 G CA 0.231 45.323 45.100 -0.012 0.000 0.640 8 G HN 1.308 nan 8.290 nan 0.000 0.496 9 G N -0.166 108.602 108.800 -0.055 0.000 2.647 9 G HA2 0.681 4.642 3.960 0.002 0.000 0.271 9 G HA3 0.681 4.642 3.960 0.002 0.000 0.271 9 G C 0.759 175.626 174.900 -0.055 0.000 1.300 9 G CA 1.293 46.348 45.100 -0.075 0.000 0.997 9 G HN 1.914 nan 8.290 nan 0.000 0.533 10 G N -2.268 106.503 108.800 -0.050 0.000 2.362 10 G HA2 0.342 4.304 3.960 0.002 0.000 0.288 10 G HA3 0.342 4.304 3.960 0.002 0.000 0.288 10 G C -1.267 173.623 174.900 -0.017 0.000 1.305 10 G CA -0.959 44.121 45.100 -0.034 0.000 0.910 10 G HN 0.662 nan 8.290 nan 0.000 0.518 11 L N 0.149 121.375 121.223 0.005 0.000 2.397 11 L HA 0.746 5.088 4.340 0.002 0.000 0.271 11 L C 0.438 177.323 176.870 0.024 0.000 1.148 11 L CA -0.323 54.542 54.840 0.042 0.000 0.825 11 L CB 0.734 42.843 42.059 0.083 0.000 1.117 11 L HN 0.586 nan 8.230 nan 0.000 0.456 12 V N 3.052 122.986 119.914 0.033 0.000 2.924 12 V HA 0.290 4.411 4.120 0.002 0.000 0.300 12 V C -0.277 175.835 176.094 0.029 0.000 1.227 12 V CA -1.296 61.012 62.300 0.013 0.000 0.954 12 V CB 2.574 34.385 31.823 -0.019 0.000 1.055 12 V HN 0.792 nan 8.190 nan 0.000 0.429 13 K N 2.816 123.227 120.400 0.019 0.000 2.154 13 K HA 0.579 4.900 4.320 0.002 0.000 0.264 13 K C -2.835 173.774 176.600 0.016 0.000 1.008 13 K CA -1.670 54.630 56.287 0.020 0.000 0.937 13 K CB 0.733 33.239 32.500 0.010 0.000 1.002 13 K HN 0.266 nan 8.250 nan 0.000 0.469 14 P HA -0.116 nan 4.420 nan 0.000 0.263 14 P C 0.706 178.012 177.300 0.009 0.000 1.175 14 P CA 1.639 64.750 63.100 0.018 0.000 0.761 14 P CB 0.277 31.987 31.700 0.016 0.000 0.794 15 G N 1.522 110.328 108.800 0.011 0.000 2.253 15 G HA2 -0.200 3.762 3.960 0.002 0.000 0.251 15 G HA3 -0.200 3.762 3.960 0.002 0.000 0.251 15 G C 0.733 175.632 174.900 -0.002 0.000 0.998 15 G CA 0.004 45.106 45.100 0.003 0.000 0.621 15 G HN 0.899 nan 8.290 nan 0.000 0.524 16 G N -0.020 108.778 108.800 -0.004 0.000 2.631 16 G HA2 0.605 4.567 3.960 0.002 0.000 0.271 16 G HA3 0.605 4.567 3.960 0.002 0.000 0.271 16 G C 0.392 175.276 174.900 -0.027 0.000 1.302 16 G CA 1.168 46.258 45.100 -0.016 0.000 1.002 16 G HN 1.797 nan 8.290 nan 0.000 0.519 17 S N -1.580 114.091 115.700 -0.048 0.000 2.570 17 S HA 0.754 5.225 4.470 0.002 0.000 0.286 17 S C -1.222 173.312 174.600 -0.109 0.000 1.099 17 S CA -0.770 57.385 58.200 -0.076 0.000 0.913 17 S CB 2.136 65.296 63.200 -0.067 0.000 1.085 17 S HN 0.728 nan 8.310 nan 0.000 0.480 18 L N 0.920 122.041 121.223 -0.170 0.000 2.465 18 L HA 0.674 5.015 4.340 0.002 0.000 0.257 18 L C -1.231 175.491 176.870 -0.247 0.000 0.988 18 L CA -0.397 54.325 54.840 -0.197 0.000 0.827 18 L CB 2.281 44.200 42.059 -0.233 0.000 1.397 18 L HN 0.972 nan 8.230 nan 0.000 0.410 19 K N 4.025 124.306 120.400 -0.198 0.000 2.535 19 K HA 0.613 4.934 4.320 0.002 0.000 0.253 19 K C -1.672 174.846 176.600 -0.138 0.000 0.953 19 K CA -0.490 55.687 56.287 -0.183 0.000 0.863 19 K CB 0.913 33.337 32.500 -0.126 0.000 1.111 19 K HN 0.624 nan 8.250 nan 0.000 0.431 20 L N 2.701 123.789 121.223 -0.224 0.000 2.343 20 L HA 0.449 4.790 4.340 0.002 0.000 0.275 20 L C 0.220 177.166 176.870 0.126 0.000 1.056 20 L CA -0.653 54.096 54.840 -0.151 0.000 0.804 20 L CB 1.703 43.476 42.059 -0.477 0.000 1.203 20 L HN 0.705 nan 8.230 nan 0.000 0.440 21 S N 0.538 116.386 115.700 0.246 0.000 2.599 21 S HA 0.666 5.138 4.470 0.002 0.000 0.294 21 S C -0.974 173.801 174.600 0.291 0.000 1.094 21 S CA -0.824 57.535 58.200 0.264 0.000 0.931 21 S CB 2.047 65.364 63.200 0.196 0.000 1.093 21 S HN 0.712 nan 8.310 nan 0.000 0.488 22 c N 2.986 121.678 118.600 0.153 0.000 2.516 22 c HA 0.823 5.395 4.570 0.002 0.000 0.338 22 c C -0.084 174.118 174.090 0.186 0.000 1.132 22 c CA 0.180 56.576 56.329 0.112 0.000 1.310 22 c CB 0.181 42.614 42.510 -0.129 0.000 1.898 22 c HN 1.185 nan 8.230 nan 0.000 0.452 23 T N 2.887 117.539 114.554 0.164 0.000 2.950 23 T HA 0.940 5.291 4.350 0.002 0.000 0.288 23 T C -0.279 174.462 174.700 0.069 0.000 1.035 23 T CA -0.279 61.889 62.100 0.112 0.000 1.028 23 T CB 1.906 70.788 68.868 0.024 0.000 1.109 23 T HN 1.718 nan 8.240 nan 0.000 0.514 24 A N 0.454 123.182 122.820 -0.154 0.000 2.594 24 A HA 0.812 5.134 4.320 0.002 0.000 0.291 24 A C -0.618 176.825 177.584 -0.235 0.000 1.105 24 A CA -0.881 51.038 52.037 -0.197 0.000 0.694 24 A CB 1.729 20.549 19.000 -0.300 0.000 1.291 24 A HN 0.929 nan 8.150 nan 0.000 0.410 25 S N -0.440 115.146 115.700 -0.191 0.000 2.552 25 S HA 0.563 5.034 4.470 0.002 0.000 0.314 25 S C 0.739 175.225 174.600 -0.190 0.000 1.099 25 S CA 0.825 58.925 58.200 -0.167 0.000 1.070 25 S CB 0.668 63.798 63.200 -0.117 0.000 0.998 25 S HN 2.650 nan 8.310 nan 0.000 0.474 26 G N 3.879 112.574 108.800 -0.175 0.000 2.175 26 G HA2 -0.176 3.785 3.960 0.002 0.000 0.244 26 G HA3 -0.176 3.785 3.960 0.002 0.000 0.244 26 G C -0.094 174.707 174.900 -0.165 0.000 0.982 26 G CA 0.233 45.238 45.100 -0.159 0.000 0.641 26 G HN 0.711 nan 8.290 nan 0.000 0.527 27 I N 1.265 121.715 120.570 -0.200 0.000 2.499 27 I HA 0.370 4.542 4.170 0.002 0.000 0.288 27 I C -0.341 175.691 176.117 -0.142 0.000 1.048 27 I CA -0.700 60.526 61.300 -0.124 0.000 1.062 27 I CB 2.354 40.259 38.000 -0.158 0.000 1.238 27 I HN -0.027 nan 8.210 nan 0.000 0.426 28 T N 6.503 121.111 114.554 0.090 0.000 2.910 28 T HA 0.326 4.678 4.350 0.002 0.000 0.323 28 T C 1.265 176.107 174.700 0.237 0.000 1.091 28 T CA -0.237 61.877 62.100 0.024 0.000 0.960 28 T CB -0.010 68.855 68.868 -0.005 0.000 1.024 28 T HN 0.348 nan 8.240 nan 0.000 0.509 29 F N 1.555 121.581 119.950 0.126 0.000 2.111 29 F HA -0.222 4.306 4.527 0.002 0.000 0.300 29 F C 2.330 178.186 175.800 0.094 0.000 1.088 29 F CA 0.283 58.366 58.000 0.139 0.000 1.243 29 F CB -0.300 38.731 39.000 0.052 0.000 0.996 29 F HN 0.496 nan 8.300 nan 0.000 0.483 35 I N 3.840 124.541 120.570 0.219 0.000 2.308 35 I HA 0.181 4.352 4.170 0.002 0.000 0.293 35 I C -0.563 175.605 176.117 0.085 0.000 1.078 35 I CA -0.011 61.357 61.300 0.113 0.000 1.292 35 I CB 0.165 38.190 38.000 0.042 0.000 1.423 35 I HN 0.274 nan 8.210 nan 0.000 0.493 36 M N 4.503 124.132 119.600 0.048 0.000 2.314 36 M HA 0.439 4.921 4.480 0.002 0.000 0.342 36 M C -0.031 176.244 176.300 -0.041 0.000 1.171 36 M CA -0.076 55.179 55.300 -0.076 0.000 1.098 36 M CB 1.473 33.927 32.600 -0.243 0.000 1.559 36 M HN 0.376 nan 8.290 nan 0.000 0.459 37 S N 0.595 116.234 115.700 -0.102 0.000 2.627 37 S HA 0.696 5.167 4.470 0.002 0.000 0.283 37 S C -1.819 172.725 174.600 -0.093 0.000 1.127 37 S CA -0.758 57.473 58.200 0.052 0.000 0.863 37 S CB 1.676 64.991 63.200 0.191 0.000 1.121 37 S HN 0.649 nan 8.310 nan 0.000 0.479 38 W N 1.392 122.812 121.300 0.201 0.000 2.702 38 W HA 0.673 5.334 4.660 0.002 0.000 0.331 38 W C -0.599 176.059 176.519 0.232 0.000 1.049 38 W CA -0.617 56.848 57.345 0.200 0.000 1.230 38 W CB 1.676 31.248 29.460 0.187 0.000 1.408 38 W HN 0.595 nan 8.180 nan 0.000 0.492 39 V N 1.128 121.318 119.914 0.459 0.000 3.078 39 V HA 0.828 4.950 4.120 0.002 0.000 0.311 39 V C -0.833 175.381 176.094 0.201 0.000 1.138 39 V CA -1.566 60.919 62.300 0.308 0.000 1.007 39 V CB 2.025 33.978 31.823 0.217 0.000 1.045 39 V HN 0.691 nan 8.190 nan 0.000 0.432 40 R N 1.722 122.234 120.500 0.020 0.000 2.744 40 R HA 0.719 5.060 4.340 0.002 0.000 0.279 40 R C -1.126 175.125 176.300 -0.082 0.000 0.977 40 R CA -0.793 55.172 56.100 -0.225 0.000 0.906 40 R CB 2.346 32.187 30.300 -0.766 0.000 1.197 40 R HN 0.832 nan 8.270 nan 0.000 0.463 41 Q N 2.654 122.415 119.800 -0.066 0.000 2.394 41 Q HA 0.310 4.651 4.340 0.002 0.000 0.259 41 Q C -1.111 174.865 176.000 -0.041 0.000 1.021 41 Q CA -0.830 54.974 55.803 0.001 0.000 0.805 41 Q CB 1.104 29.911 28.738 0.115 0.000 1.226 41 Q HN 0.569 nan 8.270 nan 0.000 0.476 42 I N 6.228 126.781 120.570 -0.028 0.000 2.638 42 I HA 0.154 4.325 4.170 0.002 0.000 0.286 42 I C -1.512 174.608 176.117 0.005 0.000 1.088 42 I CA -2.183 59.110 61.300 -0.011 0.000 1.397 42 I CB 0.882 38.883 38.000 0.003 0.000 1.414 42 I HN 0.644 nan 8.210 nan 0.000 0.566 43 P HA -0.241 nan 4.420 nan 0.000 0.219 43 P C 0.928 178.241 177.300 0.022 0.000 1.151 43 P CA 1.502 64.615 63.100 0.022 0.000 0.850 43 P CB 0.038 31.759 31.700 0.036 0.000 0.784 44 E N -1.296 118.916 120.200 0.021 0.000 2.331 44 E HA -0.209 4.143 4.350 0.002 0.000 0.199 44 E C 0.796 177.403 176.600 0.013 0.000 1.008 44 E CA 0.826 57.237 56.400 0.019 0.000 0.843 44 E CB -0.203 29.508 29.700 0.017 0.000 0.761 44 E HN 0.041 nan 8.360 nan 0.000 0.507 45 K N -1.094 119.312 120.400 0.009 0.000 3.510 45 K HA -0.127 4.194 4.320 0.002 0.000 0.280 45 K C -0.138 176.456 176.600 -0.009 0.000 1.307 45 K CA 0.756 57.045 56.287 0.003 0.000 0.955 45 K CB -1.179 31.323 32.500 0.003 0.000 1.363 45 K HN 0.066 nan 8.250 nan 0.000 0.492 46 R N 1.237 121.733 120.500 -0.007 0.000 2.349 46 R HA 0.323 4.664 4.340 0.002 0.000 0.299 46 R C -0.311 175.980 176.300 -0.015 0.000 1.027 46 R CA -0.707 55.384 56.100 -0.015 0.000 0.958 46 R CB 0.530 30.827 30.300 -0.005 0.000 1.047 46 R HN -0.047 nan 8.270 nan 0.000 0.468 47 L N 3.265 124.468 121.223 -0.033 0.000 2.416 47 L HA 0.187 4.529 4.340 0.002 0.000 0.272 47 L C 0.237 177.119 176.870 0.020 0.000 1.161 47 L CA 0.827 55.651 54.840 -0.027 0.000 0.845 47 L CB 0.851 42.857 42.059 -0.087 0.000 1.119 47 L HN 0.770 nan 8.230 nan 0.000 0.464 48 E N 2.693 122.924 120.200 0.050 0.000 2.224 48 E HA 0.147 4.499 4.350 0.002 0.000 0.265 48 E C -1.386 175.331 176.600 0.196 0.000 0.878 48 E CA -0.798 55.664 56.400 0.104 0.000 0.759 48 E CB 1.379 31.115 29.700 0.059 0.000 1.164 48 E HN 0.458 nan 8.360 nan 0.000 0.414 49 W N 5.499 126.827 121.300 0.047 0.000 2.216 49 W HA 0.199 4.860 4.660 0.002 0.000 0.326 49 W C -0.427 176.182 176.519 0.149 0.000 1.319 49 W CA -0.142 57.255 57.345 0.087 0.000 1.213 49 W CB 0.942 30.442 29.460 0.066 0.000 1.171 49 W HN 0.393 nan 8.180 nan 0.000 0.557 50 V N 4.476 124.290 119.914 -0.167 0.000 2.911 50 V HA 0.517 4.638 4.120 0.002 0.000 0.237 50 V C 0.665 176.492 176.094 -0.445 0.000 1.156 50 V CA 0.869 63.072 62.300 -0.161 0.000 1.180 50 V CB -0.590 31.387 31.823 0.257 0.000 0.932 50 V HN 0.752 nan 8.190 nan 0.000 0.483 51 A N -0.982 121.596 122.820 -0.402 0.000 2.583 51 A HA 0.756 5.077 4.320 0.002 0.000 0.292 51 A C -1.030 176.748 177.584 0.324 0.000 1.045 51 A CA -0.234 51.693 52.037 -0.184 0.000 0.672 51 A CB 1.446 20.520 19.000 0.124 0.000 1.283 51 A HN 0.079 nan 8.150 nan 0.000 0.419 52 S N -0.179 115.720 115.700 0.332 0.000 2.541 52 S HA 0.770 5.242 4.470 0.002 0.000 0.271 52 S C -1.226 173.542 174.600 0.280 0.000 1.133 52 S CA -0.370 58.050 58.200 0.368 0.000 0.876 52 S CB 1.694 65.139 63.200 0.408 0.000 1.105 52 S HN 1.202 nan 8.310 nan 0.000 0.470 53 I N 2.491 123.191 120.570 0.217 0.000 2.569 53 I HA 0.515 4.687 4.170 0.002 0.000 0.290 53 I C 0.070 176.299 176.117 0.187 0.000 1.088 53 I CA -0.312 61.112 61.300 0.207 0.000 1.047 53 I CB 1.738 39.826 38.000 0.146 0.000 1.237 53 I HN 0.819 nan 8.210 nan 0.000 0.421 54 S N 3.710 119.545 115.700 0.226 0.000 2.655 54 S HA 0.204 4.676 4.470 0.002 0.000 0.265 54 S C 1.237 175.909 174.600 0.121 0.000 1.240 54 S CA 0.046 58.346 58.200 0.166 0.000 0.986 54 S CB 1.414 64.733 63.200 0.199 0.000 0.985 54 S HN 0.772 nan 8.310 nan 0.000 0.562 55 S N -0.237 115.516 115.700 0.089 0.000 2.447 55 S HA 0.034 4.506 4.470 0.002 0.000 0.233 55 S C 1.797 176.432 174.600 0.058 0.000 1.006 55 S CA 0.616 58.850 58.200 0.057 0.000 0.957 55 S CB -1.290 61.913 63.200 0.006 0.000 0.773 55 S HN 1.053 nan 8.310 nan 0.000 0.507 56 G N 0.627 109.470 108.800 0.071 0.000 2.650 56 G HA2 0.382 4.343 3.960 0.002 0.000 0.214 56 G HA3 0.382 4.343 3.960 0.002 0.000 0.214 56 G C 1.116 176.058 174.900 0.070 0.000 1.136 56 G CA 0.147 45.285 45.100 0.065 0.000 0.789 56 G HN 1.381 nan 8.290 nan 0.000 0.536 57 G N -0.427 108.425 108.800 0.088 0.000 2.175 57 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 57 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 57 G C 0.278 175.221 174.900 0.072 0.000 0.982 57 G CA -0.019 45.131 45.100 0.084 0.000 0.641 57 G HN 0.280 nan 8.290 nan 0.000 0.527 58 I N 2.963 123.580 120.570 0.079 0.000 2.471 58 I HA 0.304 4.475 4.170 0.002 0.000 0.286 58 I C 1.353 177.441 176.117 -0.048 0.000 1.079 58 I CA 0.315 61.610 61.300 -0.009 0.000 1.398 58 I CB 0.012 38.016 38.000 0.006 0.000 1.403 58 I HN 0.339 nan 8.210 nan 0.000 0.530 59 T N 4.296 118.741 114.554 -0.182 0.000 2.922 59 T HA 0.650 5.001 4.350 0.002 0.000 0.285 59 T C -0.731 173.652 174.700 -0.528 0.000 1.005 59 T CA -0.514 61.463 62.100 -0.205 0.000 1.061 59 T CB 1.309 70.118 68.868 -0.099 0.000 1.007 59 T HN 0.300 nan 8.240 nan 0.000 0.502 60 Y N -0.057 120.038 120.300 -0.340 0.000 2.492 60 Y HA 0.636 5.188 4.550 0.002 0.000 0.346 60 Y C -1.068 174.518 175.900 -0.523 0.000 0.997 60 Y CA -1.253 56.769 58.100 -0.129 0.000 1.025 60 Y CB 2.068 40.701 38.460 0.289 0.000 1.263 60 Y HN 0.735 nan 8.280 nan 0.000 0.454 61 Y N 1.702 122.075 120.300 0.120 0.000 2.552 61 Y HA 0.551 5.102 4.550 0.002 0.000 0.337 61 Y C -2.638 173.122 175.900 -0.233 0.000 1.094 61 Y CA -2.315 55.625 58.100 -0.267 0.000 1.028 61 Y CB 1.934 40.311 38.460 -0.138 0.000 1.321 61 Y HN 0.335 nan 8.280 nan 0.000 0.456 62 P HA 0.199 nan 4.420 nan 0.000 0.281 62 P C -0.223 177.072 177.300 -0.008 0.000 1.264 62 P CA -0.293 62.804 63.100 -0.006 0.000 0.824 62 P CB 1.573 33.260 31.700 -0.021 0.000 1.092 63 D N 0.336 120.753 120.400 0.028 0.000 2.149 63 D HA -0.166 4.475 4.640 0.002 0.000 0.194 63 D C 1.847 178.099 176.300 -0.081 0.000 1.001 63 D CA 2.081 56.072 54.000 -0.015 0.000 0.849 63 D CB -0.604 40.200 40.800 0.007 0.000 0.939 63 D HN 0.486 nan 8.370 nan 0.000 0.449 64 S N 0.109 115.758 115.700 -0.084 0.000 2.462 64 S HA -0.143 4.328 4.470 0.002 0.000 0.243 64 S C 1.851 176.285 174.600 -0.277 0.000 1.003 64 S CA 1.473 59.591 58.200 -0.136 0.000 0.970 64 S CB -0.278 62.866 63.200 -0.092 0.000 0.762 64 S HN 0.304 nan 8.310 nan 0.000 0.510 65 V N -4.338 115.376 119.914 -0.333 0.000 3.392 65 V HA 0.697 4.818 4.120 0.002 0.000 0.294 65 V C 1.995 177.809 176.094 -0.468 0.000 1.561 65 V CA 0.082 62.019 62.300 -0.605 0.000 1.056 65 V CB -0.691 30.631 31.823 -0.835 0.000 0.882 65 V HN 0.349 nan 8.190 nan 0.000 0.440 66 A N 2.145 124.789 122.820 -0.294 0.000 1.942 66 A HA -0.249 4.073 4.320 0.002 0.000 0.227 66 A C 2.078 179.435 177.584 -0.380 0.000 1.445 66 A CA 3.117 54.993 52.037 -0.268 0.000 0.704 66 A CB -1.410 17.515 19.000 -0.125 0.000 0.841 66 A HN 1.432 nan 8.150 nan 0.000 0.495 67 G N -2.942 105.686 108.800 -0.287 0.000 3.377 67 G HA2 0.349 4.311 3.960 0.002 0.000 0.257 67 G HA3 0.349 4.311 3.960 0.002 0.000 0.257 67 G C 1.211 175.992 174.900 -0.197 0.000 1.038 67 G CA 0.436 45.395 45.100 -0.236 0.000 0.809 67 G HN 0.533 nan 8.290 nan 0.000 0.526 68 R N -0.676 119.684 120.500 -0.233 0.000 2.250 68 R HA 0.330 4.671 4.340 0.002 0.000 0.194 68 R C -0.006 176.403 176.300 0.182 0.000 0.927 68 R CA 0.061 56.109 56.100 -0.087 0.000 1.052 68 R CB 0.446 30.643 30.300 -0.171 0.000 1.055 68 R HN 0.297 nan 8.270 nan 0.000 0.537 69 F N 0.855 120.655 119.950 -0.250 0.000 2.480 69 F HA 0.398 4.927 4.527 0.002 0.000 0.329 69 F C 0.040 175.676 175.800 -0.274 0.000 1.091 69 F CA -1.077 56.791 58.000 -0.221 0.000 0.972 69 F CB 2.373 41.281 39.000 -0.153 0.000 1.150 69 F HN -0.238 nan 8.300 nan 0.000 0.467 70 T N 4.030 118.631 114.554 0.078 0.000 2.881 70 T HA 0.363 4.715 4.350 0.002 0.000 0.291 70 T C -0.738 174.106 174.700 0.241 0.000 0.990 70 T CA -0.439 61.748 62.100 0.144 0.000 0.976 70 T CB 1.764 70.667 68.868 0.059 0.000 0.970 70 T HN 0.435 nan 8.240 nan 0.000 0.438 71 I N 3.768 124.593 120.570 0.425 0.000 2.359 71 I HA 0.673 4.844 4.170 0.002 0.000 0.294 71 I C -0.148 176.138 176.117 0.282 0.000 0.987 71 I CA -0.011 61.489 61.300 0.333 0.000 1.225 71 I CB 0.714 38.916 38.000 0.336 0.000 1.366 71 I HN 0.775 nan 8.210 nan 0.000 0.466 72 S N 7.158 123.039 115.700 0.301 0.000 2.579 72 S HA 0.644 5.116 4.470 0.002 0.000 0.272 72 S C -0.907 173.875 174.600 0.303 0.000 1.141 72 S CA -0.976 57.385 58.200 0.268 0.000 0.843 72 S CB 2.100 65.440 63.200 0.233 0.000 1.122 72 S HN 0.834 nan 8.310 nan 0.000 0.468 73 R N 0.342 120.987 120.500 0.241 0.000 2.686 73 R HA 0.492 4.834 4.340 0.002 0.000 0.286 73 R C -1.976 174.458 176.300 0.223 0.000 0.969 73 R CA -0.422 55.803 56.100 0.209 0.000 0.898 73 R CB 1.621 32.013 30.300 0.154 0.000 1.183 73 R HN 0.760 nan 8.270 nan 0.000 0.456 74 D N 2.946 123.477 120.400 0.218 0.000 2.477 74 D HA 0.151 4.793 4.640 0.002 0.000 0.239 74 D C -0.143 176.245 176.300 0.147 0.000 1.102 74 D CA -0.369 53.750 54.000 0.199 0.000 0.901 74 D CB 0.828 41.776 40.800 0.248 0.000 1.026 74 D HN 0.515 nan 8.370 nan 0.000 0.515 75 N N 2.221 120.994 118.700 0.123 0.000 2.364 75 N HA -0.102 4.640 4.740 0.002 0.000 0.183 75 N C 1.648 177.194 175.510 0.060 0.000 1.022 75 N CA 0.570 53.676 53.050 0.094 0.000 0.883 75 N CB 0.489 39.022 38.487 0.076 0.000 0.965 75 N HN 0.300 nan 8.380 nan 0.000 0.438 76 V N 0.766 120.717 119.914 0.061 0.000 2.300 76 V HA -0.060 4.061 4.120 0.002 0.000 0.241 76 V C 2.155 178.265 176.094 0.027 0.000 1.034 76 V CA 1.286 63.609 62.300 0.039 0.000 1.021 76 V CB -0.269 31.579 31.823 0.043 0.000 0.662 76 V HN 0.118 nan 8.190 nan 0.000 0.458 77 R N -0.093 120.433 120.500 0.044 0.000 2.299 77 R HA 0.086 4.428 4.340 0.002 0.000 0.197 77 R C 0.562 176.860 176.300 -0.005 0.000 0.971 77 R CA 0.428 56.543 56.100 0.026 0.000 1.030 77 R CB -0.162 30.171 30.300 0.055 0.000 0.932 77 R HN 0.608 nan 8.270 nan 0.000 0.477 78 N N 0.472 119.179 118.700 0.012 0.000 2.699 78 N HA -0.169 4.573 4.740 0.002 0.000 0.257 78 N C -1.554 173.980 175.510 0.039 0.000 1.077 78 N CA 0.526 53.558 53.050 -0.030 0.000 0.702 78 N CB -0.808 37.545 38.487 -0.222 0.000 0.886 78 N HN 0.189 nan 8.380 nan 0.000 0.549 79 I N 0.780 121.440 120.570 0.150 0.000 2.545 79 I HA 0.385 4.556 4.170 0.002 0.000 0.292 79 I C -0.028 176.050 176.117 -0.065 0.000 1.040 79 I CA -0.867 60.453 61.300 0.034 0.000 1.068 79 I CB 1.878 39.727 38.000 -0.253 0.000 1.251 79 I HN 0.063 nan 8.210 nan 0.000 0.424 80 L N 5.926 127.073 121.223 -0.127 0.000 2.322 80 L HA 0.542 4.883 4.340 0.002 0.000 0.279 80 L C -1.416 175.409 176.870 -0.076 0.000 1.036 80 L CA -0.505 54.232 54.840 -0.172 0.000 0.807 80 L CB 1.623 43.409 42.059 -0.455 0.000 1.226 80 L HN 0.532 nan 8.230 nan 0.000 0.433 81 Y N 3.842 124.349 120.300 0.345 0.000 2.499 81 Y HA 0.471 5.022 4.550 0.002 0.000 0.347 81 Y C -0.353 175.670 175.900 0.205 0.000 0.987 81 Y CA -0.882 57.386 58.100 0.280 0.000 1.044 81 Y CB 2.445 40.985 38.460 0.134 0.000 1.245 81 Y HN 0.297 nan 8.280 nan 0.000 0.461 82 L N 3.736 124.966 121.223 0.013 0.000 2.471 82 L HA 0.347 4.689 4.340 0.002 0.000 0.263 82 L C -1.325 175.310 176.870 -0.391 0.000 0.985 82 L CA -0.634 53.930 54.840 -0.460 0.000 0.868 82 L CB 1.475 42.641 42.059 -1.490 0.000 1.203 82 L HN 0.719 nan 8.230 nan 0.000 0.429 83 Q N 4.825 124.488 119.800 -0.229 0.000 2.314 83 Q HA 0.462 4.803 4.340 0.002 0.000 0.257 83 Q C -1.158 174.656 176.000 -0.308 0.000 0.975 83 Q CA 0.299 55.967 55.803 -0.226 0.000 0.933 83 Q CB 1.129 29.794 28.738 -0.123 0.000 1.195 83 Q HN 0.601 nan 8.270 nan 0.000 0.426 84 M N 2.400 121.748 119.600 -0.420 0.000 2.268 84 M HA 0.527 5.008 4.480 0.002 0.000 0.344 84 M C -0.631 175.577 176.300 -0.153 0.000 1.106 84 M CA -0.503 54.495 55.300 -0.503 0.000 1.010 84 M CB 2.168 34.220 32.600 -0.914 0.000 1.649 84 M HN 0.527 nan 8.290 nan 0.000 0.443 85 S N 0.313 116.050 115.700 0.062 0.000 2.632 85 S HA 0.497 4.968 4.470 0.002 0.000 0.289 85 S C -0.199 174.452 174.600 0.086 0.000 1.115 85 S CA -0.768 57.455 58.200 0.038 0.000 0.889 85 S CB 1.935 65.141 63.200 0.011 0.000 1.116 85 S HN 0.788 nan 8.310 nan 0.000 0.486 86 S N 0.677 116.396 115.700 0.032 0.000 3.550 86 S HA -0.148 4.323 4.470 0.002 0.000 0.372 86 S C 0.030 174.663 174.600 0.055 0.000 0.966 86 S CA 0.120 58.334 58.200 0.024 0.000 1.229 86 S CB -1.664 61.537 63.200 0.001 0.000 0.917 86 S HN 0.551 nan 8.310 nan 0.000 0.496 87 L N 0.806 122.068 121.223 0.064 0.000 2.499 87 L HA 0.238 4.580 4.340 0.002 0.000 0.273 87 L C 0.964 177.872 176.870 0.065 0.000 1.195 87 L CA 0.494 55.389 54.840 0.091 0.000 0.882 87 L CB 0.313 42.398 42.059 0.044 0.000 1.133 87 L HN 0.286 nan 8.230 nan 0.000 0.483 88 R N 0.376 120.924 120.500 0.080 0.000 2.732 88 R HA 0.204 4.546 4.340 0.002 0.000 0.278 88 R C 1.167 177.511 176.300 0.073 0.000 0.976 88 R CA -0.132 56.002 56.100 0.055 0.000 0.963 88 R CB 1.713 32.032 30.300 0.033 0.000 1.150 88 R HN 0.707 nan 8.270 nan 0.000 0.478 89 S N 0.766 116.503 115.700 0.061 0.000 2.420 89 S HA -0.256 4.215 4.470 0.002 0.000 0.237 89 S C 1.276 175.926 174.600 0.083 0.000 1.023 89 S CA 1.678 59.923 58.200 0.074 0.000 0.991 89 S CB -0.365 62.873 63.200 0.064 0.000 0.792 89 S HN 0.817 nan 8.310 nan 0.000 0.488 90 E N 1.054 121.297 120.200 0.071 0.000 2.478 90 E HA -0.104 4.247 4.350 0.002 0.000 0.198 90 E C 0.561 177.223 176.600 0.102 0.000 1.046 90 E CA 0.937 57.379 56.400 0.070 0.000 0.870 90 E CB -0.312 29.415 29.700 0.044 0.000 0.818 90 E HN 0.480 nan 8.360 nan 0.000 0.527 91 D N 1.271 121.759 120.400 0.146 0.000 2.340 91 D HA -0.000 4.641 4.640 0.002 0.000 0.220 91 D C -0.095 176.369 176.300 0.275 0.000 1.039 91 D CA 0.368 54.520 54.000 0.254 0.000 0.866 91 D CB 0.261 41.260 40.800 0.333 0.000 0.913 91 D HN 0.042 nan 8.370 nan 0.000 0.523 92 T N 1.532 116.191 114.554 0.176 0.000 2.829 92 T HA 0.415 4.766 4.350 0.002 0.000 0.293 92 T C 0.243 175.020 174.700 0.129 0.000 0.970 92 T CA 0.100 62.294 62.100 0.157 0.000 1.168 92 T CB 0.751 69.687 68.868 0.114 0.000 0.911 92 T HN 0.169 nan 8.240 nan 0.000 0.535 93 A N 3.677 126.590 122.820 0.155 0.000 2.410 93 A HA 0.595 4.917 4.320 0.002 0.000 0.300 93 A C -1.743 175.851 177.584 0.017 0.000 1.077 93 A CA -0.827 51.216 52.037 0.009 0.000 0.610 93 A CB 0.661 19.549 19.000 -0.186 0.000 1.371 93 A HN 0.663 nan 8.150 nan 0.000 0.510 94 L N 1.137 122.286 121.223 -0.124 0.000 2.264 94 L HA 0.509 4.850 4.340 0.002 0.000 0.289 94 L C -1.470 175.221 176.870 -0.298 0.000 1.044 94 L CA -0.435 54.300 54.840 -0.174 0.000 0.807 94 L CB 0.817 42.713 42.059 -0.272 0.000 1.192 94 L HN 0.729 nan 8.230 nan 0.000 0.425 95 Y N 3.504 123.696 120.300 -0.181 0.000 2.328 95 Y HA 0.345 4.896 4.550 0.002 0.000 0.337 95 Y C -0.474 175.446 175.900 0.033 0.000 1.008 95 Y CA -0.242 57.856 58.100 -0.004 0.000 1.129 95 Y CB 0.954 39.433 38.460 0.031 0.000 1.185 95 Y HN 0.326 nan 8.280 nan 0.000 0.476 96 Y N 1.553 122.064 120.300 0.350 0.000 2.387 96 Y HA 0.453 5.005 4.550 0.002 0.000 0.336 96 Y C 0.056 176.050 175.900 0.157 0.000 1.067 96 Y CA -1.012 57.233 58.100 0.242 0.000 1.114 96 Y CB 1.408 39.922 38.460 0.089 0.000 1.208 96 Y HN 0.603 nan 8.280 nan 0.000 0.458 97 c N 3.136 121.772 118.600 0.060 0.000 2.350 97 c HA 0.949 5.521 4.570 0.002 0.000 0.348 97 c C -0.262 173.744 174.090 -0.140 0.000 1.260 97 c CA -0.195 55.821 56.329 -0.521 0.000 1.966 97 c CB -1.162 40.989 42.510 -0.599 0.000 2.380 97 c HN 0.895 nan 8.230 nan 0.000 0.535 98 A N 5.680 128.379 122.820 -0.202 0.000 2.589 98 A HA 0.769 5.090 4.320 0.002 0.000 0.296 98 A C -1.047 176.505 177.584 -0.053 0.000 1.062 98 A CA -0.504 51.534 52.037 0.001 0.000 0.686 98 A CB 1.228 20.316 19.000 0.146 0.000 1.282 98 A HN 0.774 nan 8.150 nan 0.000 0.404 99 R N 1.697 122.199 120.500 0.003 0.000 2.278 99 R HA 0.370 4.711 4.340 0.002 0.000 0.322 99 R C 0.868 177.156 176.300 -0.021 0.000 1.058 99 R CA 0.283 56.345 56.100 -0.062 0.000 0.991 99 R CB 0.504 30.724 30.300 -0.132 0.000 1.140 99 R HN 1.032 nan 8.270 nan 0.000 0.518 100 G N 2.534 111.328 108.800 -0.011 0.000 2.623 100 G HA2 -0.098 3.864 3.960 0.002 0.000 0.214 100 G HA3 -0.098 3.864 3.960 0.002 0.000 0.214 100 G C 0.283 175.167 174.900 -0.026 0.000 1.138 100 G CA -0.023 45.077 45.100 -0.000 0.000 0.794 100 G HN 0.530 nan 8.290 nan 0.000 0.535 101 Q N -0.185 119.595 119.800 -0.032 0.000 2.373 101 Q HA 0.418 4.759 4.340 0.002 0.000 0.255 101 Q C 1.369 177.352 176.000 -0.028 0.000 0.980 101 Q CA 0.103 55.899 55.803 -0.012 0.000 0.882 101 Q CB 1.046 29.817 28.738 0.055 0.000 1.249 101 Q HN 0.251 nan 8.270 nan 0.000 0.438 102 G N 2.040 110.830 108.800 -0.017 0.000 2.686 102 G HA2 -0.364 3.597 3.960 0.002 0.000 0.329 102 G HA3 -0.364 3.597 3.960 0.002 0.000 0.329 102 G C 0.048 174.909 174.900 -0.065 0.000 1.187 102 G CA 0.374 45.459 45.100 -0.026 0.000 0.965 102 G HN 0.599 nan 8.290 nan 0.000 0.549 103 R N 2.701 123.143 120.500 -0.096 0.000 2.205 103 R HA 0.458 4.800 4.340 0.002 0.000 0.342 103 R C -2.497 173.639 176.300 -0.274 0.000 1.058 103 R CA -1.785 54.197 56.100 -0.196 0.000 0.904 103 R CB 0.390 30.554 30.300 -0.227 0.000 1.089 103 R HN 0.243 nan 8.270 nan 0.000 0.471 104 P HA 0.045 nan 4.420 nan 0.000 0.266 104 P C -1.338 175.666 177.300 -0.494 0.000 1.195 104 P CA 0.345 63.337 63.100 -0.180 0.000 0.768 104 P CB 0.243 31.974 31.700 0.051 0.000 0.838 105 Y N 1.777 121.946 120.300 -0.219 0.000 2.457 105 Y HA 0.587 5.138 4.550 0.002 0.000 0.343 105 Y C -0.631 175.205 175.900 -0.106 0.000 0.994 105 Y CA 0.054 57.942 58.100 -0.355 0.000 1.031 105 Y CB 1.503 39.818 38.460 -0.242 0.000 1.246 105 Y HN 0.522 nan 8.280 nan 0.000 0.449 106 W N 1.207 122.573 121.300 0.110 0.000 3.118 106 W HA 0.852 5.513 4.660 0.002 0.000 0.328 106 W C -0.539 176.039 176.519 0.097 0.000 1.239 106 W CA -1.775 55.594 57.345 0.040 0.000 1.176 106 W CB 0.431 29.839 29.460 -0.087 0.000 1.433 106 W HN 0.750 nan 8.180 nan 0.000 0.562 107 G N 0.268 109.327 108.800 0.432 0.000 2.510 107 G HA2 0.254 4.215 3.960 0.002 0.000 0.280 107 G HA3 0.254 4.215 3.960 0.002 0.000 0.280 107 G C 0.189 175.381 174.900 0.488 0.000 1.386 107 G CA -0.488 44.817 45.100 0.343 0.000 1.047 107 G HN 0.561 nan 8.290 nan 0.000 0.527 108 Q N -0.441 119.555 119.800 0.328 0.000 2.378 108 Q HA 0.175 4.517 4.340 0.002 0.000 0.205 108 Q C 1.244 177.399 176.000 0.257 0.000 0.954 108 Q CA 0.941 56.931 55.803 0.311 0.000 0.901 108 Q CB 0.106 28.947 28.738 0.171 0.000 0.981 108 Q HN 1.080 nan 8.270 nan 0.000 0.483 109 G N 0.540 109.421 108.800 0.136 0.000 2.692 109 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 109 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 109 G C -0.770 174.076 174.900 -0.089 0.000 1.243 109 G CA -0.083 44.872 45.100 -0.242 0.000 0.782 109 G HN 0.105 nan 8.290 nan 0.000 0.625 110 T N -0.159 114.359 114.554 -0.060 0.000 2.881 110 T HA 0.663 5.014 4.350 0.002 0.000 0.290 110 T C 0.198 174.902 174.700 0.007 0.000 1.000 110 T CA 0.545 62.647 62.100 0.003 0.000 0.978 110 T CB 1.485 70.388 68.868 0.058 0.000 0.997 110 T HN 1.495 nan 8.240 nan 0.000 0.443 111 S N 3.235 118.930 115.700 -0.009 0.000 2.489 111 S HA 0.590 5.061 4.470 0.002 0.000 0.277 111 S C -0.468 174.144 174.600 0.020 0.000 1.230 111 S CA -0.511 57.694 58.200 0.008 0.000 1.053 111 S CB 0.207 63.390 63.200 -0.028 0.000 0.955 111 S HN 0.572 nan 8.310 nan 0.000 0.488 112 V N 5.486 125.448 119.914 0.079 0.000 2.384 112 V HA 0.448 4.569 4.120 0.002 0.000 0.287 112 V C -0.108 176.023 176.094 0.062 0.000 1.020 112 V CA -0.549 61.770 62.300 0.031 0.000 0.850 112 V CB 1.875 33.672 31.823 -0.044 0.000 0.987 112 V HN 0.927 nan 8.190 nan 0.000 0.436 113 T N 4.550 119.125 114.554 0.036 0.000 2.833 113 T HA 0.383 4.734 4.350 0.002 0.000 0.297 113 T C -0.291 174.460 174.700 0.085 0.000 1.015 113 T CA -0.320 61.820 62.100 0.067 0.000 0.963 113 T CB 1.313 70.213 68.868 0.053 0.000 0.955 113 T HN 0.296 nan 8.240 nan 0.000 0.449 114 V N 3.675 123.647 119.914 0.097 0.000 2.304 114 V HA 0.601 4.723 4.120 0.002 0.000 0.262 114 V C 0.310 176.471 176.094 0.110 0.000 1.061 114 V CA -0.187 62.164 62.300 0.085 0.000 0.872 114 V CB 0.484 32.353 31.823 0.076 0.000 1.077 114 V HN 0.880 nan 8.190 nan 0.000 0.480 115 S N 3.121 118.893 115.700 0.121 0.000 2.607 115 S HA 0.792 5.264 4.470 0.002 0.000 0.273 115 S C 0.693 175.326 174.600 0.055 0.000 1.148 115 S CA 0.300 58.574 58.200 0.123 0.000 0.833 115 S CB 2.227 65.592 63.200 0.274 0.000 1.130 115 S HN 0.669 nan 8.310 nan 0.000 0.470 116 A N 1.650 124.465 122.820 -0.008 0.000 1.973 116 A HA 0.716 5.037 4.320 0.002 0.000 0.210 116 A C 1.217 178.742 177.584 -0.098 0.000 1.200 116 A CA 0.818 52.831 52.037 -0.040 0.000 0.707 116 A CB -1.122 17.850 19.000 -0.047 0.000 0.862 116 A HN 1.378 nan 8.150 nan 0.000 0.461 117 A N 0.969 123.653 122.820 -0.227 0.000 2.577 117 A HA 0.351 4.672 4.320 0.002 0.000 0.233 117 A C 0.386 177.816 177.584 -0.256 0.000 1.076 117 A CA 0.614 52.406 52.037 -0.408 0.000 0.767 117 A CB -0.163 18.237 19.000 -1.000 0.000 1.017 117 A HN 0.617 nan 8.150 nan 0.000 0.511 118 K N 0.893 121.185 120.400 -0.179 0.000 2.164 118 K HA 0.521 4.842 4.320 0.002 0.000 0.258 118 K C -0.532 176.145 176.600 0.128 0.000 0.951 118 K CA -0.519 55.769 56.287 0.001 0.000 0.844 118 K CB 0.925 33.426 32.500 0.002 0.000 1.099 118 K HN 0.439 nan 8.250 nan 0.000 0.435 119 T N 2.345 117.036 114.554 0.227 0.000 2.903 119 T HA -0.008 4.344 4.350 0.002 0.000 0.299 119 T C -0.414 174.439 174.700 0.255 0.000 1.041 119 T CA 0.524 62.807 62.100 0.305 0.000 1.138 119 T CB 0.032 69.025 68.868 0.209 0.000 1.040 119 T HN 0.603 nan 8.240 nan 0.000 0.524 120 T N 6.387 121.136 114.554 0.325 0.000 3.011 120 T HA 0.426 4.777 4.350 0.002 0.000 0.303 120 T C -2.556 172.266 174.700 0.203 0.000 0.997 120 T CA -1.103 61.130 62.100 0.221 0.000 1.007 120 T CB 2.005 70.978 68.868 0.174 0.000 1.017 120 T HN 0.339 nan 8.240 nan 0.000 0.443 121 P HA 0.262 nan 4.420 nan 0.000 0.272 121 P C -2.738 174.533 177.300 -0.048 0.000 1.230 121 P CA -1.431 61.699 63.100 0.049 0.000 0.788 121 P CB -0.135 31.609 31.700 0.072 0.000 0.949 122 P HA 0.148 nan 4.420 nan 0.000 0.281 122 P C -0.587 176.626 177.300 -0.145 0.000 1.249 122 P CA -0.205 62.803 63.100 -0.153 0.000 0.810 122 P CB 0.713 32.148 31.700 -0.442 0.000 1.008 123 S N 0.839 116.448 115.700 -0.152 0.000 2.442 123 S HA 0.393 4.864 4.470 0.002 0.000 0.297 123 S C -0.074 174.209 174.600 -0.527 0.000 1.131 123 S CA -0.584 57.427 58.200 -0.315 0.000 1.092 123 S CB 0.758 63.785 63.200 -0.290 0.000 0.998 123 S HN 0.200 nan 8.310 nan 0.000 0.478 124 V N 4.488 124.076 119.914 -0.543 0.000 2.417 124 V HA 0.458 4.579 4.120 0.002 0.000 0.291 124 V C -1.417 174.379 176.094 -0.496 0.000 1.024 124 V CA -0.675 61.356 62.300 -0.449 0.000 0.861 124 V CB 0.752 32.428 31.823 -0.245 0.000 0.985 124 V HN 0.784 nan 8.190 nan 0.000 0.436 125 Y N 5.662 125.973 120.300 0.018 0.000 2.331 125 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 125 Y C -2.215 173.715 175.900 0.049 0.000 0.960 125 Y CA -3.372 54.748 58.100 0.034 0.000 1.130 125 Y CB 1.846 40.331 38.460 0.042 0.000 1.164 125 Y HN 0.436 nan 8.280 nan 0.000 0.458 126 P HA 0.236 nan 4.420 nan 0.000 0.271 126 P C -0.772 176.639 177.300 0.186 0.000 1.226 126 P CA -0.025 63.177 63.100 0.170 0.000 0.765 126 P CB 1.172 32.962 31.700 0.150 0.000 0.835 127 A N 3.433 126.369 122.820 0.194 0.000 2.341 127 A HA 0.644 4.966 4.320 0.002 0.000 0.326 127 A C 0.092 177.777 177.584 0.167 0.000 1.402 127 A CA -0.478 51.660 52.037 0.169 0.000 0.957 127 A CB 0.002 19.100 19.000 0.163 0.000 1.151 127 A HN 0.640 nan 8.150 nan 0.000 0.533 128 A N 3.632 126.553 122.820 0.169 0.000 2.430 128 A HA 0.904 5.226 4.320 0.002 0.000 0.300 128 A C -1.057 176.639 177.584 0.186 0.000 1.124 128 A CA -1.263 50.900 52.037 0.210 0.000 0.766 128 A CB 0.450 19.634 19.000 0.305 0.000 1.328 128 A HN 0.589 nan 8.150 nan 0.000 0.424 129 P HA 0.240 nan 4.420 nan 0.000 0.202 129 P C 1.075 178.461 177.300 0.143 0.000 1.189 129 P CA 1.786 64.993 63.100 0.178 0.000 0.921 129 P CB -0.181 31.654 31.700 0.225 0.000 0.756 130 G N -0.166 108.724 108.800 0.150 0.000 2.785 130 G HA2 -0.131 3.830 3.960 0.002 0.000 0.218 130 G HA3 -0.131 3.830 3.960 0.002 0.000 0.218 130 G C -0.634 174.297 174.900 0.051 0.000 1.251 130 G CA -0.172 44.975 45.100 0.079 0.000 1.129 130 G HN 0.950 nan 8.290 nan 0.000 0.573 131 C N -0.757 118.566 119.300 0.037 0.000 2.397 131 C HA 0.945 5.406 4.460 0.002 0.000 0.325 131 C C 1.095 176.101 174.990 0.027 0.000 1.201 131 C CA 0.575 59.609 59.018 0.026 0.000 1.377 131 C CB 0.583 28.330 27.740 0.011 0.000 2.038 131 C HN 2.938 nan 8.230 nan 0.000 0.457 132 G N 2.846 111.663 108.800 0.029 0.000 2.321 132 G HA2 0.104 4.066 3.960 0.002 0.000 0.174 132 G HA3 0.104 4.066 3.960 0.002 0.000 0.174 132 G C -0.888 174.030 174.900 0.029 0.000 1.008 132 G CA 0.281 45.397 45.100 0.025 0.000 0.739 132 G HN 0.796 nan 8.290 nan 0.000 0.502 133 D N -0.713 119.710 120.400 0.039 0.000 2.664 133 D HA 0.562 5.203 4.640 0.002 0.000 0.292 133 D C -0.237 176.091 176.300 0.048 0.000 1.214 133 D CA -0.393 53.631 54.000 0.040 0.000 0.932 133 D CB 0.481 41.307 40.800 0.043 0.000 1.420 133 D HN -0.019 nan 8.370 nan 0.000 0.471 134 T N 0.762 115.342 114.554 0.043 0.000 2.871 134 T HA 0.370 4.721 4.350 0.002 0.000 0.296 134 T C -0.411 174.329 174.700 0.066 0.000 0.998 134 T CA 0.392 62.520 62.100 0.046 0.000 1.162 134 T CB 0.090 68.978 68.868 0.034 0.000 0.947 134 T HN 0.223 nan 8.240 nan 0.000 0.536 135 T N 3.181 117.780 114.554 0.075 0.000 3.077 135 T HA 0.585 4.936 4.350 0.002 0.000 0.359 135 T C 0.441 175.198 174.700 0.096 0.000 1.108 135 T CA -0.739 61.429 62.100 0.114 0.000 1.170 135 T CB 1.005 69.960 68.868 0.146 0.000 1.045 135 T HN 0.781 nan 8.240 nan 0.000 0.505 136 G N 0.680 109.525 108.800 0.075 0.000 3.058 136 G HA2 0.610 4.571 3.960 0.002 0.000 0.282 136 G HA3 0.610 4.571 3.960 0.002 0.000 0.282 136 G C -0.517 174.409 174.900 0.044 0.000 1.248 136 G CA -0.653 44.482 45.100 0.058 0.000 0.822 136 G HN 0.440 nan 8.290 nan 0.000 0.579 137 S N 0.026 115.743 115.700 0.028 0.000 2.673 137 S HA 0.315 4.786 4.470 0.002 0.000 0.308 137 S C 0.548 175.143 174.600 -0.008 0.000 1.246 137 S CA 1.126 59.333 58.200 0.012 0.000 1.077 137 S CB -0.913 62.291 63.200 0.007 0.000 0.814 137 S HN 1.715 nan 8.310 nan 0.000 0.503 138 S N 1.785 117.469 115.700 -0.028 0.000 3.598 138 S HA -0.135 4.337 4.470 0.002 0.000 0.602 138 S C -0.528 174.021 174.600 -0.085 0.000 0.614 138 S CA 0.349 58.510 58.200 -0.066 0.000 1.417 138 S CB -1.385 61.780 63.200 -0.058 0.000 0.922 138 S HN 1.142 nan 8.310 nan 0.000 0.924 139 V N 4.726 124.554 119.914 -0.144 0.000 2.472 139 V HA 0.809 4.930 4.120 0.002 0.000 0.290 139 V C 0.675 176.613 176.094 -0.261 0.000 1.037 139 V CA 0.324 62.511 62.300 -0.189 0.000 0.908 139 V CB 1.943 33.599 31.823 -0.279 0.000 0.985 139 V HN 0.965 nan 8.190 nan 0.000 0.454 140 T N 6.351 120.792 114.554 -0.189 0.000 2.728 140 T HA 0.632 4.984 4.350 0.002 0.000 0.296 140 T C -0.424 174.161 174.700 -0.191 0.000 0.940 140 T CA -0.478 61.513 62.100 -0.181 0.000 1.013 140 T CB 0.493 69.311 68.868 -0.082 0.000 0.912 140 T HN 0.525 nan 8.240 nan 0.000 0.484 141 L N 2.495 123.565 121.223 -0.256 0.000 2.304 141 L HA 0.938 5.279 4.340 0.002 0.000 0.268 141 L C 0.777 177.621 176.870 -0.043 0.000 1.010 141 L CA -0.984 53.762 54.840 -0.156 0.000 0.813 141 L CB 2.003 43.935 42.059 -0.211 0.000 1.315 141 L HN 0.993 nan 8.230 nan 0.000 0.445 142 G N -0.627 108.302 108.800 0.214 0.000 2.576 142 G HA2 0.505 4.466 3.960 0.002 0.000 0.290 142 G HA3 0.505 4.466 3.960 0.002 0.000 0.290 142 G C -2.277 172.901 174.900 0.463 0.000 1.442 142 G CA -0.340 45.021 45.100 0.435 0.000 0.792 142 G HN 0.580 nan 8.290 nan 0.000 0.491 143 c N -0.084 118.768 118.600 0.419 0.000 2.482 143 c HA 0.694 5.265 4.570 0.002 0.000 0.317 143 c C -0.381 173.808 174.090 0.165 0.000 1.197 143 c CA -0.593 55.845 56.329 0.182 0.000 1.432 143 c CB 0.716 43.192 42.510 -0.058 0.000 2.062 143 c HN 0.800 nan 8.230 nan 0.000 0.471 144 L N 4.847 126.160 121.223 0.150 0.000 2.265 144 L HA 0.705 5.047 4.340 0.002 0.000 0.289 144 L C -0.593 176.322 176.870 0.076 0.000 1.033 144 L CA 0.210 55.147 54.840 0.162 0.000 0.814 144 L CB 1.047 43.249 42.059 0.238 0.000 1.203 144 L HN 0.509 nan 8.230 nan 0.000 0.423 145 V N 5.890 125.845 119.914 0.069 0.000 2.350 145 V HA 0.515 4.636 4.120 0.002 0.000 0.276 145 V C 0.051 176.236 176.094 0.153 0.000 1.028 145 V CA -0.581 61.718 62.300 -0.002 0.000 0.860 145 V CB 1.140 32.910 31.823 -0.088 0.000 0.990 145 V HN 0.791 nan 8.190 nan 0.000 0.453 146 K N 2.702 123.171 120.400 0.115 0.000 2.443 146 K HA 0.640 4.962 4.320 0.002 0.000 0.251 146 K C 0.741 177.466 176.600 0.208 0.000 0.972 146 K CA -0.041 56.370 56.287 0.207 0.000 0.833 146 K CB 1.933 34.568 32.500 0.225 0.000 1.317 146 K HN 0.852 nan 8.250 nan 0.000 0.441 147 G N 1.952 110.852 108.800 0.166 0.000 2.249 147 G HA2 -0.276 3.686 3.960 0.002 0.000 0.273 147 G HA3 -0.276 3.686 3.960 0.002 0.000 0.273 147 G C -0.680 174.304 174.900 0.141 0.000 1.036 147 G CA 1.232 46.399 45.100 0.112 0.000 0.824 147 G HN 0.540 nan 8.290 nan 0.000 0.504 148 Y N -2.408 117.910 120.300 0.030 0.000 2.420 148 Y HA 0.793 5.344 4.550 0.002 0.000 0.334 148 Y C 0.650 176.676 175.900 0.210 0.000 1.094 148 Y CA -2.567 55.520 58.100 -0.022 0.000 1.126 148 Y CB 0.981 39.236 38.460 -0.342 0.000 1.217 148 Y HN 0.038 nan 8.280 nan 0.000 0.462 149 F N 3.971 123.992 119.950 0.119 0.000 2.231 149 F HA 0.413 4.941 4.527 0.002 0.000 0.267 149 F C -1.767 174.223 175.800 0.317 0.000 1.108 149 F CA -0.792 57.311 58.000 0.172 0.000 1.098 149 F CB -0.940 38.143 39.000 0.138 0.000 1.088 149 F HN 0.409 nan 8.300 nan 0.000 0.541 150 P HA -0.128 nan 4.420 nan 0.000 0.251 150 P C 0.314 177.577 177.300 -0.061 0.000 1.154 150 P CA 0.774 63.647 63.100 -0.378 0.000 0.805 150 P CB 0.142 31.790 31.700 -0.086 0.000 0.759 151 E N 5.126 125.069 120.200 -0.427 0.000 2.147 151 E HA -0.140 4.212 4.350 0.002 0.000 0.199 151 E C -0.944 175.643 176.600 -0.021 0.000 1.005 151 E CA 0.500 56.613 56.400 -0.478 0.000 0.810 151 E CB -1.041 28.078 29.700 -0.968 0.000 0.736 151 E HN 0.481 nan 8.360 nan 0.000 0.460 152 P HA -0.035 nan 4.420 nan 0.000 0.259 152 P C -0.899 176.448 177.300 0.078 0.000 1.211 152 P CA 0.531 63.627 63.100 -0.007 0.000 0.810 152 P CB 1.076 32.739 31.700 -0.062 0.000 0.815 153 V N 4.168 124.108 119.914 0.043 0.000 2.971 153 V HA 0.541 4.662 4.120 0.002 0.000 0.309 153 V C -0.804 175.257 176.094 -0.055 0.000 1.130 153 V CA -0.326 61.955 62.300 -0.032 0.000 0.964 153 V CB 2.947 34.596 31.823 -0.291 0.000 1.029 153 V HN 0.495 nan 8.190 nan 0.000 0.427 154 T N 4.576 119.087 114.554 -0.072 0.000 2.841 154 T HA 0.606 4.958 4.350 0.002 0.000 0.285 154 T C -0.863 173.784 174.700 -0.088 0.000 0.991 154 T CA -0.371 61.695 62.100 -0.057 0.000 0.966 154 T CB 1.494 70.337 68.868 -0.041 0.000 0.962 154 T HN 0.523 nan 8.240 nan 0.000 0.438 155 V N 3.721 123.593 119.914 -0.071 0.000 2.435 155 V HA 0.667 4.789 4.120 0.002 0.000 0.290 155 V C 0.071 176.106 176.094 -0.098 0.000 1.030 155 V CA -0.567 61.658 62.300 -0.125 0.000 0.881 155 V CB 1.639 33.416 31.823 -0.075 0.000 0.983 155 V HN 1.028 nan 8.190 nan 0.000 0.445 156 T N 3.402 117.835 114.554 -0.203 0.000 2.916 156 T HA 0.481 4.833 4.350 0.002 0.000 0.298 156 T C -1.321 173.250 174.700 -0.216 0.000 1.031 156 T CA -0.404 61.638 62.100 -0.095 0.000 0.993 156 T CB 1.243 70.078 68.868 -0.054 0.000 1.045 156 T HN 0.565 nan 8.240 nan 0.000 0.454 157 W N 2.653 123.940 121.300 -0.022 0.000 2.294 157 W HA 0.420 5.081 4.660 0.003 0.000 0.314 157 W C 0.584 177.092 176.519 -0.019 0.000 1.044 157 W CA -0.788 56.544 57.345 -0.021 0.000 1.284 157 W CB 0.301 29.742 29.460 -0.031 0.000 1.231 157 W HN 0.681 nan 8.180 nan 0.000 0.419 158 N N 2.050 120.838 118.700 0.148 0.000 2.677 158 N HA -0.302 4.439 4.740 0.002 0.000 0.249 158 N C 0.856 176.411 175.510 0.075 0.000 1.073 158 N CA 1.911 55.019 53.050 0.096 0.000 0.737 158 N CB -1.478 37.077 38.487 0.114 0.000 0.999 158 N HN 0.693 nan 8.380 nan 0.000 0.543 159 S N -3.521 112.219 115.700 0.067 0.000 3.405 159 S HA -0.159 4.313 4.470 0.002 0.000 0.378 159 S C 0.542 175.171 174.600 0.050 0.000 1.012 159 S CA 0.963 59.193 58.200 0.049 0.000 1.144 159 S CB -1.674 61.542 63.200 0.026 0.000 0.903 159 S HN 1.249 nan 8.310 nan 0.000 0.470 160 G N -1.016 107.824 108.800 0.067 0.000 2.167 160 G HA2 0.699 4.661 3.960 0.002 0.000 0.300 160 G HA3 0.699 4.661 3.960 0.002 0.000 0.300 160 G C -0.171 174.751 174.900 0.036 0.000 1.842 160 G CA 0.210 45.335 45.100 0.042 0.000 1.035 160 G HN 1.683 nan 8.290 nan 0.000 0.489 165 S N 2.262 117.824 115.700 -0.230 0.000 3.009 165 S HA 0.306 4.777 4.470 0.002 0.000 0.243 165 S C 0.251 174.569 174.600 -0.470 0.000 1.012 165 S CA 0.082 58.086 58.200 -0.327 0.000 1.113 165 S CB -0.780 62.255 63.200 -0.275 0.000 0.827 165 S HN 0.371 nan 8.310 nan 0.000 0.495 166 V N 1.684 121.348 119.914 -0.415 0.000 2.644 166 V HA 0.400 4.521 4.120 0.002 0.000 0.295 166 V C -0.295 175.579 176.094 -0.368 0.000 1.053 166 V CA -0.558 61.506 62.300 -0.393 0.000 0.987 166 V CB 1.270 32.977 31.823 -0.194 0.000 1.006 166 V HN 0.493 nan 8.190 nan 0.000 0.472 167 H N 1.119 120.069 119.070 -0.200 0.000 3.177 167 H HA 0.362 4.919 4.556 0.002 0.000 0.314 167 H C -0.742 174.335 175.328 -0.419 0.000 1.059 167 H CA -0.496 55.351 56.048 -0.335 0.000 1.515 167 H CB 1.387 30.942 29.762 -0.346 0.000 1.672 167 H HN 0.639 nan 8.280 nan 0.000 0.514 168 T N 4.487 118.905 114.554 -0.227 0.000 2.743 168 T HA 0.241 4.592 4.350 0.002 0.000 0.292 168 T C -0.157 174.367 174.700 -0.292 0.000 0.972 168 T CA -0.540 61.481 62.100 -0.132 0.000 0.967 168 T CB 0.150 69.033 68.868 0.025 0.000 0.926 168 T HN 0.198 nan 8.240 nan 0.000 0.459 169 F N 3.325 123.336 119.950 0.102 0.000 2.375 169 F HA 0.413 4.941 4.527 0.002 0.000 0.333 169 F C -1.716 174.131 175.800 0.079 0.000 1.104 169 F CA -2.618 55.426 58.000 0.072 0.000 1.149 169 F CB -0.111 38.929 39.000 0.066 0.000 1.190 169 F HN 0.325 nan 8.300 nan 0.000 0.533 170 P HA 0.101 nan 4.420 nan 0.000 0.266 170 P C -0.924 176.488 177.300 0.187 0.000 1.195 170 P CA -0.160 63.035 63.100 0.158 0.000 0.768 170 P CB 0.424 32.201 31.700 0.129 0.000 0.838 171 A N 3.952 126.872 122.820 0.168 0.000 2.450 171 A HA 0.355 4.676 4.320 0.002 0.000 0.255 171 A C -0.171 177.555 177.584 0.237 0.000 1.096 171 A CA -0.118 52.049 52.037 0.216 0.000 0.778 171 A CB -0.427 18.689 19.000 0.194 0.000 1.031 171 A HN 0.509 nan 8.150 nan 0.000 0.494 172 L N 2.345 123.703 121.223 0.225 0.000 2.334 172 L HA 0.429 4.771 4.340 0.002 0.000 0.276 172 L C -0.436 176.504 176.870 0.117 0.000 1.014 172 L CA -1.025 53.914 54.840 0.166 0.000 0.815 172 L CB 1.538 43.656 42.059 0.098 0.000 1.268 172 L HN 0.601 nan 8.230 nan 0.000 0.428 173 L N 2.817 124.039 121.223 -0.001 0.000 2.326 173 L HA 0.377 4.718 4.340 0.002 0.000 0.278 173 L C -0.370 176.408 176.870 -0.153 0.000 1.092 173 L CA 0.461 55.136 54.840 -0.274 0.000 0.810 173 L CB 1.140 42.971 42.059 -0.380 0.000 1.153 173 L HN 0.661 nan 8.230 nan 0.000 0.439 174 Q N 2.848 122.546 119.800 -0.171 0.000 2.309 174 Q HA 0.343 4.684 4.340 0.002 0.000 0.254 174 Q C -0.521 175.422 176.000 -0.095 0.000 0.938 174 Q CA -0.218 55.530 55.803 -0.092 0.000 0.789 174 Q CB 1.189 29.902 28.738 -0.042 0.000 1.313 174 Q HN 0.759 nan 8.270 nan 0.000 0.438 175 S N 2.689 118.340 115.700 -0.081 0.000 3.698 175 S HA -0.220 4.251 4.470 0.002 0.000 0.338 175 S C 0.816 175.357 174.600 -0.098 0.000 1.089 175 S CA 1.197 59.354 58.200 -0.072 0.000 0.991 175 S CB -1.699 61.472 63.200 -0.048 0.000 0.909 175 S HN 1.490 nan 8.310 nan 0.000 0.485 176 G N -0.792 107.927 108.800 -0.134 0.000 2.184 176 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 176 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 176 G C -0.088 174.712 174.900 -0.166 0.000 0.975 176 G CA 0.551 45.556 45.100 -0.159 0.000 0.642 176 G HN 0.737 nan 8.290 nan 0.000 0.536 177 L N -0.443 120.671 121.223 -0.181 0.000 2.381 177 L HA 0.594 4.935 4.340 0.002 0.000 0.268 177 L C -0.009 176.677 176.870 -0.307 0.000 0.997 177 L CA -1.455 53.291 54.840 -0.156 0.000 0.818 177 L CB 1.490 43.517 42.059 -0.052 0.000 1.310 177 L HN 0.053 nan 8.230 nan 0.000 0.416 178 Y N 0.850 120.974 120.300 -0.294 0.000 2.346 178 Y HA 0.361 4.913 4.550 0.002 0.000 0.330 178 Y C 0.508 176.177 175.900 -0.386 0.000 1.178 178 Y CA 0.098 57.921 58.100 -0.462 0.000 1.331 178 Y CB 1.374 39.325 38.460 -0.849 0.000 1.253 178 Y HN 0.399 nan 8.280 nan 0.000 0.529 179 T N 5.004 119.616 114.554 0.096 0.000 2.952 179 T HA 0.679 5.030 4.350 0.002 0.000 0.305 179 T C -0.739 174.121 174.700 0.267 0.000 1.064 179 T CA -0.911 61.324 62.100 0.225 0.000 1.008 179 T CB 1.192 70.144 68.868 0.140 0.000 1.078 179 T HN 0.637 nan 8.240 nan 0.000 0.459 180 M N 0.307 120.087 119.600 0.300 0.000 2.721 180 M HA 0.858 5.339 4.480 0.002 0.000 0.271 180 M C -1.305 175.132 176.300 0.229 0.000 1.259 180 M CA -0.842 54.613 55.300 0.258 0.000 0.835 180 M CB 2.266 35.033 32.600 0.279 0.000 1.689 180 M HN 0.544 nan 8.290 nan 0.000 0.470 181 S N 0.181 116.043 115.700 0.271 0.000 2.627 181 S HA 0.890 5.362 4.470 0.002 0.000 0.283 181 S C -1.011 173.850 174.600 0.435 0.000 1.127 181 S CA -0.678 57.697 58.200 0.291 0.000 0.863 181 S CB 1.887 65.216 63.200 0.215 0.000 1.121 181 S HN 0.996 nan 8.310 nan 0.000 0.479 182 S N 0.694 116.649 115.700 0.424 0.000 2.575 182 S HA 0.759 5.230 4.470 0.002 0.000 0.278 182 S C -0.906 174.005 174.600 0.518 0.000 1.139 182 S CA -0.438 58.048 58.200 0.475 0.000 0.954 182 S CB 1.101 64.590 63.200 0.482 0.000 1.054 182 S HN 1.344 nan 8.310 nan 0.000 0.483 183 S N 2.609 118.507 115.700 0.329 0.000 2.600 183 S HA 0.898 5.369 4.470 0.002 0.000 0.300 183 S C -0.873 173.514 174.600 -0.355 0.000 1.087 183 S CA -0.791 57.452 58.200 0.072 0.000 0.965 183 S CB 1.631 64.946 63.200 0.192 0.000 1.089 183 S HN 1.155 nan 8.310 nan 0.000 0.496 184 V N 1.039 120.578 119.914 -0.626 0.000 2.888 184 V HA 0.739 4.860 4.120 0.002 0.000 0.309 184 V C -1.280 174.514 176.094 -0.501 0.000 1.114 184 V CA -0.150 61.687 62.300 -0.772 0.000 0.940 184 V CB 2.322 33.313 31.823 -1.387 0.000 1.021 184 V HN 1.161 nan 8.190 nan 0.000 0.426 185 T N 5.575 119.895 114.554 -0.389 0.000 2.824 185 T HA 0.766 5.117 4.350 0.002 0.000 0.282 185 T C -0.704 173.844 174.700 -0.254 0.000 0.993 185 T CA -0.387 61.543 62.100 -0.284 0.000 0.967 185 T CB 1.432 70.180 68.868 -0.199 0.000 0.960 185 T HN 1.264 nan 8.240 nan 0.000 0.441 186 V N 0.465 120.237 119.914 -0.236 0.000 3.049 186 V HA 0.782 4.903 4.120 0.002 0.000 0.309 186 V C -2.980 173.032 176.094 -0.137 0.000 1.148 186 V CA -3.114 59.078 62.300 -0.179 0.000 0.990 186 V CB 2.092 33.803 31.823 -0.186 0.000 1.039 186 V HN 0.615 nan 8.190 nan 0.000 0.430 187 P HA 0.059 nan 4.420 nan 0.000 0.263 187 P C 0.971 178.265 177.300 -0.009 0.000 1.195 187 P CA 0.587 63.663 63.100 -0.040 0.000 0.762 187 P CB 1.506 33.193 31.700 -0.023 0.000 0.799 188 S N 3.296 119.007 115.700 0.018 0.000 2.423 188 S HA -0.156 4.315 4.470 0.002 0.000 0.238 188 S C 1.567 176.239 174.600 0.119 0.000 1.028 188 S CA 1.745 60.005 58.200 0.099 0.000 1.000 188 S CB -0.829 62.439 63.200 0.113 0.000 0.797 188 S HN 0.641 nan 8.310 nan 0.000 0.487 189 S N -0.621 115.120 115.700 0.069 0.000 2.881 189 S HA 0.114 4.585 4.470 0.002 0.000 0.228 189 S C 0.779 175.420 174.600 0.069 0.000 0.965 189 S CA 0.707 58.944 58.200 0.062 0.000 0.998 189 S CB -0.179 63.042 63.200 0.037 0.000 0.795 189 S HN 0.430 nan 8.310 nan 0.000 0.518 190 T N -1.092 113.522 114.554 0.099 0.000 3.918 190 T HA 0.086 4.437 4.350 0.002 0.000 0.318 190 T C 0.339 175.145 174.700 0.177 0.000 0.885 190 T CA -0.331 61.830 62.100 0.101 0.000 0.947 190 T CB -0.600 68.299 68.868 0.051 0.000 1.170 190 T HN 0.496 nan 8.240 nan 0.000 0.612 191 W N 3.913 125.218 121.300 0.009 0.000 2.358 191 W HA 0.171 4.833 4.660 0.002 0.000 0.303 191 W C -1.801 174.731 176.519 0.022 0.000 1.208 191 W CA 0.790 58.145 57.345 0.016 0.000 1.274 191 W CB -1.151 28.319 29.460 0.016 0.000 1.138 191 W HN 0.283 nan 8.180 nan 0.000 0.515 192 P HA 0.082 nan 4.420 nan 0.000 0.231 192 P C -0.627 176.747 177.300 0.123 0.000 1.756 192 P CA 0.740 63.914 63.100 0.124 0.000 0.990 192 P CB -0.084 31.646 31.700 0.051 0.000 1.973 196 V N 3.398 123.437 119.914 0.209 0.000 2.398 196 V HA 0.748 4.869 4.120 0.002 0.000 0.286 196 V C 0.221 176.443 176.094 0.213 0.000 1.026 196 V CA -0.379 62.046 62.300 0.209 0.000 0.868 196 V CB 1.721 33.659 31.823 0.192 0.000 0.982 196 V HN 1.108 nan 8.190 nan 0.000 0.443 197 T N 3.854 118.521 114.554 0.188 0.000 2.848 197 T HA 0.444 4.795 4.350 0.002 0.000 0.285 197 T C -0.369 174.275 174.700 -0.093 0.000 0.995 197 T CA -0.410 61.725 62.100 0.059 0.000 0.970 197 T CB 1.216 70.099 68.868 0.025 0.000 0.976 197 T HN 0.964 nan 8.240 nan 0.000 0.441 198 c N 1.702 120.076 118.600 -0.377 0.000 2.351 198 c HA 0.890 5.461 4.570 0.002 0.000 0.326 198 c C 0.369 174.170 174.090 -0.482 0.000 1.272 198 c CA -0.906 54.905 56.329 -0.863 0.000 1.650 198 c CB 0.413 42.053 42.510 -1.450 0.000 2.257 198 c HN 0.757 nan 8.230 nan 0.000 0.505 199 S N 2.972 118.419 115.700 -0.422 0.000 2.498 199 S HA 0.616 5.087 4.470 0.002 0.000 0.324 199 S C -0.641 173.814 174.600 -0.242 0.000 1.071 199 S CA -0.338 57.710 58.200 -0.253 0.000 1.113 199 S CB 0.466 63.568 63.200 -0.162 0.000 0.976 199 S HN 0.854 nan 8.310 nan 0.000 0.462 200 V N 4.957 124.743 119.914 -0.214 0.000 2.333 200 V HA 0.688 4.810 4.120 0.002 0.000 0.274 200 V C 0.455 176.465 176.094 -0.140 0.000 1.028 200 V CA -0.580 61.602 62.300 -0.196 0.000 0.851 200 V CB 0.700 32.386 31.823 -0.228 0.000 1.000 200 V HN 0.976 nan 8.190 nan 0.000 0.456 201 A N 3.891 126.645 122.820 -0.109 0.000 2.288 201 A HA 0.626 4.948 4.320 0.002 0.000 0.320 201 A C -0.267 177.308 177.584 -0.015 0.000 1.217 201 A CA -0.437 51.565 52.037 -0.058 0.000 0.840 201 A CB 0.418 19.386 19.000 -0.053 0.000 1.179 201 A HN 0.956 nan 8.150 nan 0.000 0.504 202 H N 4.659 123.660 119.070 -0.115 0.000 2.448 202 H HA 0.261 4.819 4.556 0.002 0.000 0.237 202 H C -2.294 173.005 175.328 -0.050 0.000 1.391 202 H CA -1.689 54.298 56.048 -0.101 0.000 1.477 202 H CB 1.264 30.953 29.762 -0.122 0.000 1.520 202 H HN 0.394 nan 8.280 nan 0.000 0.502 203 P HA -0.206 nan 4.420 nan 0.000 0.218 203 P C 1.308 178.471 177.300 -0.228 0.000 1.154 203 P CA 2.010 65.011 63.100 -0.165 0.000 0.872 203 P CB 0.101 31.727 31.700 -0.123 0.000 0.790 204 A N -1.646 120.921 122.820 -0.422 0.000 2.259 204 A HA -0.043 4.279 4.320 0.002 0.000 0.212 204 A C 1.652 179.119 177.584 -0.196 0.000 1.178 204 A CA 1.603 53.447 52.037 -0.323 0.000 0.734 204 A CB -0.777 18.000 19.000 -0.371 0.000 0.774 204 A HN 0.180 nan 8.150 nan 0.000 0.481 205 S N -2.355 113.253 115.700 -0.153 0.000 2.820 205 S HA 0.206 4.678 4.470 0.002 0.000 0.265 205 S C 0.796 175.410 174.600 0.022 0.000 1.043 205 S CA 0.386 58.606 58.200 0.034 0.000 1.245 205 S CB 0.393 63.735 63.200 0.237 0.000 1.187 205 S HN 0.551 nan 8.310 nan 0.000 0.673 206 S N 1.367 117.054 115.700 -0.023 0.000 3.017 206 S HA -0.187 4.285 4.470 0.002 0.000 0.283 206 S C 0.574 175.176 174.600 0.004 0.000 1.304 206 S CA 1.656 59.848 58.200 -0.014 0.000 1.224 206 S CB -1.608 61.588 63.200 -0.007 0.000 1.480 206 S HN 0.776 nan 8.310 nan 0.000 0.698 207 T N 0.955 115.528 114.554 0.032 0.000 2.882 207 T HA 0.516 4.867 4.350 0.002 0.000 0.287 207 T C -0.022 174.685 174.700 0.012 0.000 1.014 207 T CA 0.881 63.000 62.100 0.031 0.000 1.049 207 T CB 1.465 70.368 68.868 0.059 0.000 1.001 207 T HN 0.515 nan 8.240 nan 0.000 0.525 208 T N 3.102 117.646 114.554 -0.016 0.000 4.009 208 T HA 0.387 4.738 4.350 0.002 0.000 0.323 208 T C -1.237 173.428 174.700 -0.059 0.000 0.760 208 T CA -0.736 61.339 62.100 -0.042 0.000 0.987 208 T CB -0.195 68.650 68.868 -0.039 0.000 1.070 208 T HN 0.491 nan 8.240 nan 0.000 0.471 209 V N 4.485 124.349 119.914 -0.084 0.000 2.567 209 V HA 0.606 4.727 4.120 0.002 0.000 0.289 209 V C -0.093 175.934 176.094 -0.111 0.000 1.049 209 V CA -0.488 61.757 62.300 -0.092 0.000 0.969 209 V CB 1.590 33.347 31.823 -0.109 0.000 0.995 209 V HN 0.824 nan 8.190 nan 0.000 0.471 210 D N 2.851 123.196 120.400 -0.091 0.000 2.481 210 D HA 0.635 5.276 4.640 0.002 0.000 0.244 210 D C -0.632 175.621 176.300 -0.079 0.000 1.057 210 D CA -0.668 53.273 54.000 -0.099 0.000 0.848 210 D CB 2.456 43.214 40.800 -0.070 0.000 1.388 210 D HN 0.320 nan 8.370 nan 0.000 0.475 211 K N 0.814 121.158 120.400 -0.093 0.000 2.427 211 K HA 0.378 4.700 4.320 0.002 0.000 0.252 211 K C -0.881 175.713 176.600 -0.010 0.000 0.931 211 K CA -0.595 55.665 56.287 -0.045 0.000 0.793 211 K CB 1.964 34.434 32.500 -0.050 0.000 1.211 211 K HN 0.049 nan 8.250 nan 0.000 0.426 212 K N 3.184 123.605 120.400 0.036 0.000 2.263 212 K HA 0.343 4.665 4.320 0.002 0.000 0.272 212 K C -0.507 176.168 176.600 0.125 0.000 1.033 212 K CA -0.825 55.510 56.287 0.079 0.000 0.884 212 K CB 0.780 33.322 32.500 0.070 0.000 1.107 212 K HN 0.193 nan 8.250 nan 0.000 0.460 213 L N 4.144 125.480 121.223 0.189 0.000 2.462 213 L HA 0.093 4.434 4.340 0.002 0.000 0.272 213 L C 0.854 177.899 176.870 0.292 0.000 1.166 213 L CA 1.041 56.035 54.840 0.257 0.000 0.880 213 L CB -0.644 41.609 42.059 0.323 0.000 1.142 213 L HN 0.808 nan 8.230 nan 0.000 0.473 214 E N 0.000 120.337 120.200 0.228 0.000 2.725 214 E HA 0.000 4.351 4.350 0.002 0.000 0.291 214 E CA 0.000 56.481 56.400 0.136 0.000 0.976 214 E CB 0.000 29.762 29.700 0.104 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440