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 2f9n_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.017 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 17 V N 5.172 125.095 119.914 0.015 0.000 2.394 17 V HA 0.881 5.001 4.120 0.000 0.000 0.282 17 V C 0.849 176.949 176.094 0.010 0.000 1.031 17 V CA 0.674 62.984 62.300 0.017 0.000 0.881 17 V CB 0.816 32.648 31.823 0.015 0.000 0.982 17 V HN 1.180 nan 8.190 nan 0.000 0.451 18 G N 3.763 112.572 108.800 0.015 0.000 2.568 18 G HA2 0.373 4.333 3.960 0.000 0.000 0.222 18 G HA3 0.373 4.333 3.960 0.000 0.000 0.222 18 G C 0.500 175.413 174.900 0.022 0.000 1.321 18 G CA -0.288 44.821 45.100 0.015 0.000 0.893 18 G HN 2.325 nan 8.290 nan 0.000 0.569 19 G N -1.269 107.550 108.800 0.032 0.000 2.539 19 G HA2 0.444 4.404 3.960 0.000 0.000 0.256 19 G HA3 0.444 4.404 3.960 0.000 0.000 0.256 19 G C 0.007 174.942 174.900 0.058 0.000 1.233 19 G CA 1.806 46.939 45.100 0.055 0.000 0.936 19 G HN 3.052 nan 8.290 nan 0.000 0.571 20 Q N -1.069 118.768 119.800 0.062 0.000 2.943 20 Q HA 0.381 4.721 4.340 0.000 0.000 0.305 20 Q C -1.151 174.874 176.000 0.041 0.000 0.873 20 Q CA -0.548 55.287 55.803 0.053 0.000 0.773 20 Q CB 0.341 29.119 28.738 0.067 0.000 1.501 20 Q HN 0.768 nan 8.270 nan 0.000 0.442 21 E N 0.752 120.969 120.200 0.030 0.000 2.376 21 E HA 0.406 4.756 4.350 0.000 0.000 0.266 21 E C -0.284 176.324 176.600 0.014 0.000 1.009 21 E CA 0.265 56.668 56.400 0.006 0.000 0.902 21 E CB 0.832 30.539 29.700 0.011 0.000 0.972 21 E HN 0.533 nan 8.360 nan 0.000 0.439 22 A N 5.299 128.120 122.820 0.003 0.000 2.425 22 A HA 0.264 4.584 4.320 0.000 0.000 0.249 22 A C -2.186 175.367 177.584 -0.051 0.000 1.084 22 A CA -1.207 50.860 52.037 0.049 0.000 0.781 22 A CB 0.033 19.127 19.000 0.157 0.000 1.019 22 A HN 0.348 nan 8.150 nan 0.000 0.490 23 P HA 0.184 nan 4.420 nan 0.000 0.272 23 P C 0.535 177.722 177.300 -0.189 0.000 1.223 23 P CA -0.279 62.736 63.100 -0.142 0.000 0.784 23 P CB 0.534 32.123 31.700 -0.186 0.000 0.923 24 R N 0.941 121.358 120.500 -0.138 0.000 2.200 24 R HA -0.106 4.234 4.340 0.000 0.000 0.234 24 R C 1.720 177.902 176.300 -0.198 0.000 1.127 24 R CA 1.891 57.911 56.100 -0.134 0.000 0.989 24 R CB -0.490 29.767 30.300 -0.070 0.000 0.869 24 R HN 0.581 nan 8.270 nan 0.000 0.459 25 S N -0.251 115.305 115.700 -0.240 0.000 2.558 25 S HA 0.105 4.576 4.470 0.000 0.000 0.217 25 S C 0.524 174.840 174.600 -0.475 0.000 0.975 25 S CA -0.012 58.020 58.200 -0.280 0.000 0.912 25 S CB 0.292 63.367 63.200 -0.210 0.000 0.776 25 S HN -0.061 nan 8.310 nan 0.000 0.526 26 K N 1.070 121.062 120.400 -0.681 0.000 2.098 26 K HA 0.225 4.545 4.320 0.000 0.000 0.261 26 K C -0.536 175.304 176.600 -1.266 0.000 0.987 26 K CA -0.630 54.883 56.287 -1.290 0.000 0.916 26 K CB 0.370 31.765 32.500 -1.842 0.000 1.039 26 K HN 0.565 nan 8.250 nan 0.000 0.455 27 W N 0.820 121.505 121.300 -1.025 0.000 5.820 27 W HA -0.122 4.538 4.660 0.000 0.000 0.415 27 W C -1.476 174.251 176.519 -1.320 0.000 1.627 27 W CA -0.498 55.977 57.345 -1.451 0.000 0.991 27 W CB -1.819 27.132 29.460 -0.848 0.000 2.842 27 W HN 0.529 nan 8.180 nan 0.000 1.416 28 P HA -0.169 nan 4.420 nan 0.000 0.231 28 P C 1.055 178.070 177.300 -0.475 0.000 1.158 28 P CA 2.137 64.793 63.100 -0.741 0.000 0.763 28 P CB -0.195 30.981 31.700 -0.873 0.000 0.805 29 W N -0.770 120.440 121.300 -0.150 0.000 3.278 29 W HA 0.432 5.092 4.660 0.000 0.000 0.308 29 W C 0.556 177.073 176.519 -0.003 0.000 1.253 29 W CA -0.730 56.581 57.345 -0.058 0.000 1.759 29 W CB -1.420 28.024 29.460 -0.026 0.000 1.093 29 W HN -0.173 nan 8.180 nan 0.000 0.648 30 Q N 3.078 122.882 119.800 0.006 0.000 2.311 30 Q HA 0.344 4.684 4.340 0.000 0.000 0.272 30 Q C -0.184 175.921 176.000 0.175 0.000 1.012 30 Q CA -0.058 55.802 55.803 0.095 0.000 0.891 30 Q CB 1.153 29.825 28.738 -0.110 0.000 1.201 30 Q HN 0.272 nan 8.270 nan 0.000 0.391 31 V N 0.507 120.559 119.914 0.229 0.000 3.102 31 V HA 0.876 4.996 4.120 0.000 0.000 0.312 31 V C -0.844 175.434 176.094 0.307 0.000 1.135 31 V CA -0.616 61.820 62.300 0.226 0.000 1.022 31 V CB 2.066 33.956 31.823 0.111 0.000 1.056 31 V HN 0.739 nan 8.190 nan 0.000 0.436 32 S N 2.174 117.948 115.700 0.125 0.000 2.473 32 S HA 0.744 5.214 4.470 0.000 0.000 0.307 32 S C -0.803 173.709 174.600 -0.147 0.000 1.094 32 S CA -0.755 57.457 58.200 0.020 0.000 1.070 32 S CB 0.893 63.877 63.200 -0.360 0.000 1.019 32 S HN 0.825 nan 8.310 nan 0.000 0.480 33 L N 5.052 126.053 121.223 -0.370 0.000 2.289 33 L HA 0.644 4.984 4.340 0.000 0.000 0.285 33 L C 0.180 176.736 176.870 -0.522 0.000 1.049 33 L CA -0.920 53.599 54.840 -0.535 0.000 0.804 33 L CB 0.948 42.428 42.059 -0.965 0.000 1.195 33 L HN 0.523 nan 8.230 nan 0.000 0.428 34 R N 2.557 123.054 120.500 -0.004 0.000 2.562 34 R HA 0.609 4.950 4.340 0.000 0.000 0.298 34 R C -0.953 175.733 176.300 0.643 0.000 0.961 34 R CA -0.773 55.525 56.100 0.330 0.000 0.881 34 R CB 2.524 33.007 30.300 0.304 0.000 1.159 34 R HN 0.364 nan 8.270 nan 0.000 0.450 35 V N 2.480 122.715 119.914 0.535 0.000 2.628 35 V HA 0.451 4.571 4.120 0.000 0.000 0.306 35 V C -0.035 176.036 176.094 -0.038 0.000 1.045 35 V CA -1.078 61.356 62.300 0.222 0.000 0.905 35 V CB 1.962 33.681 31.823 -0.173 0.000 0.997 35 V HN 0.685 nan 8.190 nan 0.000 0.436 36 R N 5.016 125.328 120.500 -0.312 0.000 2.401 36 R HA 0.275 4.615 4.340 0.000 0.000 0.299 36 R C -0.266 175.730 176.300 -0.506 0.000 1.064 36 R CA -0.198 55.387 56.100 -0.858 0.000 1.000 36 R CB 0.218 29.951 30.300 -0.943 0.000 0.973 36 R HN 0.850 nan 8.270 nan 0.000 0.438 37 Y N 2.054 122.219 120.300 -0.226 0.000 3.037 37 Y HA -0.255 4.296 4.550 0.000 0.000 0.353 37 Y C -0.633 175.126 175.900 -0.235 0.000 1.263 37 Y CA -0.367 57.611 58.100 -0.204 0.000 1.427 37 Y CB -0.109 38.266 38.460 -0.140 0.000 1.282 37 Y HN 0.546 nan 8.280 nan 0.000 0.666 38 W N 3.120 124.467 121.300 0.079 0.000 2.290 38 W HA 0.317 4.977 4.660 0.000 0.000 0.408 38 W C 0.230 176.770 176.519 0.035 0.000 0.966 38 W CA -0.552 56.804 57.345 0.019 0.000 1.579 38 W CB 0.229 29.746 29.460 0.095 0.000 1.662 38 W HN 0.426 nan 8.180 nan 0.000 0.341 39 M N 3.360 122.867 119.600 -0.155 0.000 2.185 39 M HA 0.148 4.628 4.480 0.000 0.000 0.357 39 M C 0.295 176.730 176.300 0.226 0.000 1.260 39 M CA -0.569 54.649 55.300 -0.136 0.000 1.124 39 M CB 0.511 32.719 32.600 -0.653 0.000 1.600 39 M HN 0.384 nan 8.290 nan 0.000 0.467 40 H N 4.812 123.999 119.070 0.195 0.000 2.848 40 H HA 0.132 4.688 4.556 0.000 0.000 0.341 40 H C -0.352 175.047 175.328 0.119 0.000 1.060 40 H CA 0.794 56.843 56.048 0.002 0.000 1.444 40 H CB 0.383 30.018 29.762 -0.213 0.000 1.446 40 H HN 0.632 nan 8.280 nan 0.000 0.583 41 F N 0.752 120.400 119.950 -0.502 0.000 2.880 41 F HA 0.442 4.969 4.527 0.000 0.000 0.346 41 F C -0.555 175.009 175.800 -0.393 0.000 1.054 41 F CA -0.679 57.136 58.000 -0.308 0.000 1.151 41 F CB 0.036 38.952 39.000 -0.141 0.000 1.066 41 F HN 0.485 nan 8.300 nan 0.000 0.566 42 c N 0.424 118.301 118.600 -1.206 0.000 3.292 42 c HA 0.742 5.312 4.570 0.000 0.000 0.338 42 c C 0.545 174.326 174.090 -0.515 0.000 1.323 42 c CA -0.558 55.370 56.329 -0.669 0.000 1.232 42 c CB 1.160 43.347 42.510 -0.537 0.000 1.517 42 c HN 0.708 nan 8.230 nan 0.000 0.470 43 G N -0.204 108.528 108.800 -0.113 0.000 2.613 43 G HA2 0.848 4.808 3.960 0.000 0.000 0.303 43 G HA3 0.848 4.808 3.960 0.000 0.000 0.303 43 G C -0.282 174.607 174.900 -0.017 0.000 1.312 43 G CA 0.182 45.328 45.100 0.076 0.000 1.036 43 G HN 1.462 nan 8.290 nan 0.000 0.513 44 G N -1.585 107.249 108.800 0.056 0.000 2.548 44 G HA2 0.660 4.620 3.960 0.000 0.000 0.301 44 G HA3 0.660 4.620 3.960 0.000 0.000 0.301 44 G C -0.977 173.989 174.900 0.109 0.000 1.349 44 G CA 0.354 45.482 45.100 0.047 0.000 0.792 44 G HN 1.551 nan 8.290 nan 0.000 0.481 45 S N -1.199 114.573 115.700 0.120 0.000 2.541 45 S HA 0.641 5.112 4.470 0.000 0.000 0.280 45 S C -1.219 173.490 174.600 0.181 0.000 1.112 45 S CA -0.680 57.628 58.200 0.179 0.000 0.925 45 S CB 1.955 65.225 63.200 0.118 0.000 1.067 45 S HN 1.162 nan 8.310 nan 0.000 0.479 46 L N 3.487 124.854 121.223 0.240 0.000 2.325 46 L HA 0.487 4.827 4.340 0.000 0.000 0.284 46 L C 0.612 177.618 176.870 0.226 0.000 1.089 46 L CA -0.248 54.730 54.840 0.230 0.000 0.836 46 L CB 0.120 42.315 42.059 0.228 0.000 1.184 46 L HN 0.833 nan 8.230 nan 0.000 0.444 47 I N 1.476 122.183 120.570 0.228 0.000 4.018 47 I HA 0.348 4.518 4.170 0.000 0.000 0.337 47 I C 0.041 176.335 176.117 0.295 0.000 1.327 47 I CA -0.120 61.302 61.300 0.203 0.000 1.100 47 I CB -0.127 37.963 38.000 0.150 0.000 1.025 47 I HN 0.580 nan 8.210 nan 0.000 0.396 48 H N 0.757 119.954 119.070 0.211 0.000 3.043 48 H HA 0.223 4.779 4.556 0.000 0.000 0.317 48 H C -2.798 172.666 175.328 0.226 0.000 1.321 48 H CA -0.735 55.447 56.048 0.225 0.000 1.243 48 H CB 2.047 31.977 29.762 0.280 0.000 1.924 48 H HN -0.305 nan 8.280 nan 0.000 0.527 49 P HA -0.132 nan 4.420 nan 0.000 0.219 49 P C 0.760 178.161 177.300 0.169 0.000 1.144 49 P CA 1.588 64.707 63.100 0.032 0.000 0.806 49 P CB 0.264 31.900 31.700 -0.106 0.000 0.771 50 Q N -3.195 116.864 119.800 0.432 0.000 2.149 50 Q HA 0.130 4.471 4.340 0.000 0.000 0.221 50 Q C -0.891 175.069 176.000 -0.067 0.000 0.807 50 Q CA -0.236 55.668 55.803 0.167 0.000 1.000 50 Q CB 0.423 29.224 28.738 0.106 0.000 1.157 50 Q HN 0.104 nan 8.270 nan 0.000 0.487 51 W N -0.270 121.145 121.300 0.192 0.000 2.915 51 W HA 0.584 5.245 4.660 0.000 0.000 0.337 51 W C -1.014 175.560 176.519 0.092 0.000 1.102 51 W CA -0.686 56.710 57.345 0.086 0.000 1.224 51 W CB 1.569 31.042 29.460 0.021 0.000 1.416 51 W HN -0.330 nan 8.180 nan 0.000 0.503 52 V N 4.177 124.268 119.914 0.295 0.000 2.555 52 V HA 0.448 4.568 4.120 0.000 0.000 0.302 52 V C -0.824 175.389 176.094 0.197 0.000 1.038 52 V CA -1.068 61.350 62.300 0.197 0.000 0.887 52 V CB 1.550 33.435 31.823 0.104 0.000 0.991 52 V HN 0.378 nan 8.190 nan 0.000 0.434 53 L N 4.579 125.896 121.223 0.156 0.000 2.309 53 L HA 0.860 5.200 4.340 0.000 0.000 0.282 53 L C -0.001 176.913 176.870 0.074 0.000 1.036 53 L CA 1.070 55.987 54.840 0.129 0.000 0.806 53 L CB 1.736 43.863 42.059 0.114 0.000 1.220 53 L HN 0.861 nan 8.230 nan 0.000 0.429 54 T N 2.828 117.408 114.554 0.044 0.000 2.645 54 T HA 0.812 5.162 4.350 0.000 0.000 0.300 54 T C -1.450 173.198 174.700 -0.086 0.000 1.210 54 T CA -0.040 62.044 62.100 -0.027 0.000 1.034 54 T CB 1.034 69.872 68.868 -0.050 0.000 1.537 54 T HN 0.881 nan 8.240 nan 0.000 0.492 55 A N 0.491 123.201 122.820 -0.183 0.000 2.306 55 A HA 0.757 5.077 4.320 0.000 0.000 0.314 55 A C 1.450 178.799 177.584 -0.392 0.000 1.164 55 A CA 0.234 52.096 52.037 -0.291 0.000 0.822 55 A CB 0.505 19.265 19.000 -0.401 0.000 1.130 55 A HN 1.203 nan 8.150 nan 0.000 0.496 56 A N 1.242 123.757 122.820 -0.509 0.000 1.908 56 A HA -0.201 4.119 4.320 0.000 0.000 0.218 56 A C 1.829 178.940 177.584 -0.788 0.000 1.181 56 A CA 1.958 53.549 52.037 -0.743 0.000 0.627 56 A CB -1.137 17.101 19.000 -1.269 0.000 0.818 56 A HN 1.125 nan 8.150 nan 0.000 0.445 57 H N -1.692 116.950 119.070 -0.714 0.000 2.518 57 H HA -0.094 4.463 4.556 0.000 0.000 0.289 57 H C 1.902 177.192 175.328 -0.063 0.000 1.051 57 H CA 1.354 57.249 56.048 -0.254 0.000 1.280 57 H CB -0.735 29.032 29.762 0.008 0.000 1.380 57 H HN 0.435 nan 8.280 nan 0.000 0.566 58 c N 1.475 119.831 118.600 -0.406 0.000 2.440 58 c HA 0.045 4.615 4.570 0.000 0.000 0.278 58 c C 1.681 175.837 174.090 0.111 0.000 1.295 58 c CA 0.508 56.794 56.329 -0.072 0.000 1.738 58 c CB -0.524 41.927 42.510 -0.099 0.000 1.987 58 c HN 0.543 nan 8.230 nan 0.000 0.492 59 V N -1.298 118.617 119.914 0.002 0.000 3.096 59 V HA 0.467 4.588 4.120 0.000 0.000 0.319 59 V C -0.216 175.878 176.094 -0.001 0.000 1.103 59 V CA -0.942 61.366 62.300 0.015 0.000 1.016 59 V CB 0.578 32.420 31.823 0.033 0.000 1.090 59 V HN 0.206 nan 8.190 nan 0.000 0.449 60 D N 0.753 121.154 120.400 0.001 0.000 3.264 60 D HA -0.140 4.500 4.640 0.000 0.000 0.213 60 D C 0.824 177.138 176.300 0.024 0.000 1.112 60 D CA 0.443 54.449 54.000 0.011 0.000 0.777 60 D CB 0.534 41.338 40.800 0.006 0.000 1.156 60 D HN 0.547 nan 8.370 nan 0.000 0.556 61 L N 4.691 125.929 121.223 0.025 0.000 2.261 61 L HA -0.110 4.231 4.340 0.000 0.000 0.216 61 L C 2.561 179.466 176.870 0.058 0.000 1.114 61 L CA 1.825 56.685 54.840 0.033 0.000 0.777 61 L CB -0.977 41.089 42.059 0.012 0.000 0.910 61 L HN 0.644 nan 8.230 nan 0.000 0.440 62 A N -1.039 121.819 122.820 0.064 0.000 2.070 62 A HA -0.178 4.142 4.320 0.000 0.000 0.220 62 A C 2.230 179.936 177.584 0.203 0.000 1.159 62 A CA 1.801 53.901 52.037 0.105 0.000 0.656 62 A CB -0.904 18.142 19.000 0.078 0.000 0.800 62 A HN 0.519 nan 8.150 nan 0.000 0.453 63 T N -3.077 111.571 114.554 0.157 0.000 3.129 63 T HA 0.397 4.747 4.350 0.000 0.000 0.251 63 T C 0.194 175.106 174.700 0.354 0.000 1.117 63 T CA 0.278 62.487 62.100 0.182 0.000 1.034 63 T CB -0.345 68.540 68.868 0.029 0.000 0.968 63 T HN 0.242 nan 8.240 nan 0.000 0.526 64 L N 0.825 122.238 121.223 0.318 0.000 2.354 64 L HA 0.804 5.144 4.340 0.000 0.000 0.269 64 L C -1.125 175.779 176.870 0.056 0.000 1.005 64 L CA -0.829 54.182 54.840 0.284 0.000 0.819 64 L CB 1.932 44.096 42.059 0.174 0.000 1.311 64 L HN -0.109 nan 8.230 nan 0.000 0.423 65 R N 2.570 123.049 120.500 -0.035 0.000 2.774 65 R HA 0.717 5.057 4.340 0.000 0.000 0.272 65 R C -1.717 174.498 176.300 -0.142 0.000 1.000 65 R CA -0.788 55.150 56.100 -0.269 0.000 0.906 65 R CB 2.086 31.966 30.300 -0.700 0.000 1.227 65 R HN 0.481 nan 8.270 nan 0.000 0.468 66 V N 1.811 121.632 119.914 -0.156 0.000 2.555 66 V HA 0.359 4.479 4.120 0.000 0.000 0.302 66 V C -0.514 175.506 176.094 -0.124 0.000 1.038 66 V CA -0.698 61.535 62.300 -0.112 0.000 0.887 66 V CB 1.946 33.724 31.823 -0.075 0.000 0.991 66 V HN 0.598 nan 8.190 nan 0.000 0.434 67 Q N 3.822 123.558 119.800 -0.106 0.000 2.325 67 Q HA 0.599 4.940 4.340 0.000 0.000 0.270 67 Q C -1.129 174.846 176.000 -0.041 0.000 1.020 67 Q CA -0.288 55.453 55.803 -0.104 0.000 0.785 67 Q CB 1.555 30.196 28.738 -0.162 0.000 1.259 67 Q HN 0.670 nan 8.270 nan 0.000 0.452 68 L N 1.942 123.153 121.223 -0.019 0.000 2.470 68 L HA 0.420 4.760 4.340 0.000 0.000 0.243 68 L C 0.838 177.743 176.870 0.058 0.000 1.227 68 L CA -0.841 54.015 54.840 0.026 0.000 0.824 68 L CB 0.236 42.303 42.059 0.013 0.000 1.175 68 L HN 0.662 nan 8.230 nan 0.000 0.503 69 R N 1.174 121.717 120.500 0.072 0.000 2.481 69 R HA -0.045 4.296 4.340 0.000 0.000 0.291 69 R C -0.836 175.527 176.300 0.106 0.000 0.934 69 R CA 0.708 56.871 56.100 0.105 0.000 1.116 69 R CB 0.112 30.406 30.300 -0.009 0.000 0.895 69 R HN 0.552 nan 8.270 nan 0.000 0.410 70 E N 2.935 123.268 120.200 0.222 0.000 2.256 70 E HA -0.004 4.346 4.350 0.000 0.000 0.268 70 E C -0.303 176.448 176.600 0.252 0.000 0.877 70 E CA -0.633 55.874 56.400 0.178 0.000 0.757 70 E CB 2.049 31.804 29.700 0.091 0.000 1.183 70 E HN 0.504 nan 8.360 nan 0.000 0.418 71 Q N 1.213 121.091 119.800 0.131 0.000 2.119 71 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 71 Q C -0.384 175.534 176.000 -0.136 0.000 0.972 71 Q CA 1.791 57.583 55.803 -0.019 0.000 0.847 71 Q CB 0.172 28.883 28.738 -0.046 0.000 0.903 71 Q HN 0.468 nan 8.270 nan 0.000 0.433 72 H N -0.895 118.345 119.070 0.282 0.000 2.658 72 H HA 0.354 4.910 4.556 0.000 0.000 0.337 72 H C -1.375 174.060 175.328 0.178 0.000 1.009 72 H CA -1.003 55.223 56.048 0.296 0.000 1.231 72 H CB 1.198 31.112 29.762 0.254 0.000 1.508 72 H HN 0.076 nan 8.280 nan 0.000 0.517 73 L N 3.856 125.120 121.223 0.068 0.000 2.525 73 L HA -0.092 4.248 4.340 0.000 0.000 0.278 73 L C -0.108 176.614 176.870 -0.246 0.000 1.218 73 L CA 0.935 55.437 54.840 -0.563 0.000 0.878 73 L CB -0.582 40.747 42.059 -1.217 0.000 1.127 73 L HN 0.844 nan 8.230 nan 0.000 0.492 74 Y N 1.085 121.352 120.300 -0.055 0.000 4.167 74 Y HA -0.370 4.180 4.550 0.000 0.000 0.343 74 Y C 0.184 176.165 175.900 0.135 0.000 1.160 74 Y CA 1.555 59.681 58.100 0.043 0.000 1.963 74 Y CB -2.439 36.048 38.460 0.046 0.000 0.922 74 Y HN 0.618 nan 8.280 nan 0.000 0.443 80 D N 2.236 122.594 120.400 -0.070 0.000 2.506 80 D HA 0.006 4.647 4.640 0.000 0.000 0.234 80 D C 0.141 176.402 176.300 -0.066 0.000 1.143 80 D CA 1.015 54.985 54.000 -0.050 0.000 0.871 80 D CB 0.568 41.372 40.800 0.008 0.000 1.190 80 D HN 0.098 nan 8.370 nan 0.000 0.459 81 Q N 1.569 121.321 119.800 -0.080 0.000 3.255 81 Q HA 0.282 4.623 4.340 0.000 0.000 0.231 81 Q C -0.661 175.270 176.000 -0.114 0.000 0.935 81 Q CA -0.353 55.400 55.803 -0.083 0.000 0.714 81 Q CB 0.956 29.654 28.738 -0.066 0.000 1.345 81 Q HN 0.293 nan 8.270 nan 0.000 0.463 82 L N 2.414 123.539 121.223 -0.163 0.000 2.426 82 L HA 0.348 4.688 4.340 0.000 0.000 0.271 82 L C -0.245 176.489 176.870 -0.226 0.000 1.169 82 L CA -0.076 54.616 54.840 -0.247 0.000 0.836 82 L CB 0.345 42.137 42.059 -0.446 0.000 1.112 82 L HN 0.359 nan 8.230 nan 0.000 0.465 83 L N 4.308 125.403 121.223 -0.213 0.000 2.333 83 L HA 0.505 4.846 4.340 0.000 0.000 0.280 83 L C -2.345 174.415 176.870 -0.184 0.000 1.004 83 L CA -2.010 52.730 54.840 -0.166 0.000 0.820 83 L CB 1.807 43.798 42.059 -0.115 0.000 1.247 83 L HN 0.325 nan 8.230 nan 0.000 0.416 84 P HA 0.199 nan 4.420 nan 0.000 0.274 84 P C -0.873 176.360 177.300 -0.113 0.000 1.246 84 P CA -0.383 62.634 63.100 -0.139 0.000 0.795 84 P CB 1.045 32.683 31.700 -0.104 0.000 1.006 85 V N 0.937 120.796 119.914 -0.092 0.000 2.513 85 V HA 0.213 4.334 4.120 0.000 0.000 0.299 85 V C 1.318 177.356 176.094 -0.093 0.000 1.035 85 V CA 0.268 62.510 62.300 -0.096 0.000 0.889 85 V CB 1.355 33.138 31.823 -0.066 0.000 0.988 85 V HN 0.623 nan 8.190 nan 0.000 0.440 86 S N 3.827 119.447 115.700 -0.133 0.000 2.421 86 S HA 0.226 4.697 4.470 0.000 0.000 0.224 86 S C 0.747 175.284 174.600 -0.104 0.000 1.035 86 S CA 0.461 58.589 58.200 -0.120 0.000 0.953 86 S CB 0.077 63.180 63.200 -0.162 0.000 0.810 86 S HN 0.737 nan 8.310 nan 0.000 0.497 87 R N -0.406 120.013 120.500 -0.134 0.000 2.663 87 R HA 0.527 4.868 4.340 0.000 0.000 0.267 87 R C -2.192 174.066 176.300 -0.069 0.000 1.038 87 R CA -0.556 55.494 56.100 -0.085 0.000 0.886 87 R CB 1.042 31.294 30.300 -0.080 0.000 1.249 87 R HN 0.265 nan 8.270 nan 0.000 0.463 88 I N 4.880 125.439 120.570 -0.019 0.000 2.418 88 I HA 0.404 4.574 4.170 0.000 0.000 0.287 88 I C -0.656 175.472 176.117 0.019 0.000 1.008 88 I CA -0.775 60.531 61.300 0.009 0.000 1.104 88 I CB 1.951 39.964 38.000 0.021 0.000 1.264 88 I HN 0.459 nan 8.210 nan 0.000 0.438 89 I N 7.063 127.649 120.570 0.028 0.000 2.410 89 I HA 0.378 4.548 4.170 0.000 0.000 0.286 89 I C -0.549 175.672 176.117 0.172 0.000 1.009 89 I CA -0.700 60.599 61.300 -0.002 0.000 1.111 89 I CB 1.841 39.635 38.000 -0.344 0.000 1.262 89 I HN 0.153 nan 8.210 nan 0.000 0.443 90 V N 4.993 125.012 119.914 0.176 0.000 2.483 90 V HA 0.260 4.380 4.120 0.000 0.000 0.295 90 V C 0.306 176.493 176.094 0.157 0.000 1.035 90 V CA -0.771 61.611 62.300 0.137 0.000 0.896 90 V CB 1.565 33.427 31.823 0.065 0.000 0.986 90 V HN 0.608 nan 8.190 nan 0.000 0.447 91 H N 7.978 126.917 119.070 -0.219 0.000 3.070 91 H HA 0.048 4.605 4.556 0.000 0.000 0.313 91 H C -1.463 173.823 175.328 -0.071 0.000 0.997 91 H CA -1.092 54.663 56.048 -0.489 0.000 1.438 91 H CB 1.694 30.872 29.762 -0.974 0.000 1.455 91 H HN 0.406 nan 8.280 nan 0.000 0.575 92 P HA -0.143 nan 4.420 nan 0.000 0.222 92 P C 0.943 178.386 177.300 0.239 0.000 1.147 92 P CA 0.854 64.028 63.100 0.123 0.000 0.790 92 P CB 0.489 32.227 31.700 0.065 0.000 0.780 93 Q N -1.139 118.923 119.800 0.437 0.000 2.435 93 Q HA 0.028 4.368 4.340 0.000 0.000 0.207 93 Q C 0.640 176.801 176.000 0.270 0.000 0.956 93 Q CA 0.047 56.040 55.803 0.317 0.000 0.917 93 Q CB -0.606 28.290 28.738 0.263 0.000 0.997 93 Q HN 0.325 nan 8.270 nan 0.000 0.497 94 F N 2.048 122.071 119.950 0.123 0.000 2.484 94 F HA 0.210 4.737 4.527 0.000 0.000 0.360 94 F C -0.323 175.567 175.800 0.151 0.000 1.101 94 F CA -0.803 57.218 58.000 0.035 0.000 1.251 94 F CB 0.210 39.190 39.000 -0.032 0.000 1.132 94 F HN -0.009 nan 8.300 nan 0.000 0.570 95 Y N 4.433 124.098 120.300 -1.059 0.000 2.625 95 Y HA 0.459 5.010 4.550 0.000 0.000 0.338 95 Y C -0.792 174.575 175.900 -0.888 0.000 1.123 95 Y CA -2.037 55.623 58.100 -0.735 0.000 1.046 95 Y CB 0.201 38.469 38.460 -0.320 0.000 1.299 95 Y HN 0.658 nan 8.280 nan 0.000 0.464 96 I N 4.238 124.616 120.570 -0.320 0.000 2.919 96 I HA -0.016 4.154 4.170 0.000 0.000 0.303 96 I C 0.191 176.136 176.117 -0.288 0.000 1.221 96 I CA 0.514 61.681 61.300 -0.221 0.000 1.444 96 I CB 0.002 37.984 38.000 -0.031 0.000 1.331 96 I HN 0.789 nan 8.210 nan 0.000 0.572 97 I N 5.397 125.810 120.570 -0.261 0.000 7.174 97 I HA -0.327 3.843 4.170 0.000 0.000 0.126 97 I C -0.478 175.397 176.117 -0.403 0.000 1.730 97 I CA 0.441 61.584 61.300 -0.261 0.000 2.263 97 I CB -1.729 36.181 38.000 -0.150 0.000 3.407 97 I HN 0.743 nan 8.210 nan 0.000 0.233 98 Q N 0.664 120.146 119.800 -0.531 0.000 2.736 98 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 98 Q C 0.028 175.714 176.000 -0.524 0.000 0.948 98 Q CA -0.331 55.109 55.803 -0.606 0.000 0.854 98 Q CB 0.994 29.184 28.738 -0.914 0.000 1.569 98 Q HN 0.226 nan 8.270 nan 0.000 0.405 99 T N -2.251 112.024 114.554 -0.465 0.000 3.085 99 T HA 0.484 4.834 4.350 0.000 0.000 0.264 99 T C 0.784 175.423 174.700 -0.101 0.000 1.019 99 T CA 0.121 62.034 62.100 -0.311 0.000 0.910 99 T CB 0.151 68.581 68.868 -0.730 0.000 1.059 99 T HN 0.834 nan 8.240 nan 0.000 0.542 100 G N 0.562 109.270 108.800 -0.153 0.000 2.539 100 G HA2 0.459 4.420 3.960 0.000 0.000 0.258 100 G HA3 0.459 4.420 3.960 0.000 0.000 0.258 100 G C 0.769 175.659 174.900 -0.016 0.000 1.202 100 G CA -0.315 44.741 45.100 -0.073 0.000 0.851 100 G HN 1.225 nan 8.290 nan 0.000 0.556 101 A N 0.322 123.098 122.820 -0.073 0.000 2.704 101 A HA -0.188 4.132 4.320 0.000 0.000 0.299 101 A C 0.683 178.102 177.584 -0.275 0.000 1.507 101 A CA 1.058 52.884 52.037 -0.352 0.000 0.776 101 A CB -1.557 17.220 19.000 -0.372 0.000 1.027 101 A HN 0.781 nan 8.150 nan 0.000 0.475 102 D N 0.048 120.343 120.400 -0.174 0.000 2.558 102 D HA 0.553 5.193 4.640 0.000 0.000 0.221 102 D C -0.224 175.883 176.300 -0.322 0.000 1.143 102 D CA 0.411 54.301 54.000 -0.183 0.000 1.010 102 D CB -0.315 40.516 40.800 0.052 0.000 1.068 102 D HN 0.634 nan 8.370 nan 0.000 0.511 103 I N 0.967 121.262 120.570 -0.458 0.000 2.775 103 I HA 0.660 4.830 4.170 0.000 0.000 0.295 103 I C -1.834 174.118 176.117 -0.276 0.000 1.287 103 I CA -0.537 60.542 61.300 -0.369 0.000 1.029 103 I CB 1.704 39.395 38.000 -0.515 0.000 1.282 103 I HN 0.271 nan 8.210 nan 0.000 0.426 104 A N 6.713 129.514 122.820 -0.032 0.000 2.610 104 A HA 0.850 5.170 4.320 0.000 0.000 0.291 104 A C -2.227 175.498 177.584 0.235 0.000 1.086 104 A CA -0.543 51.582 52.037 0.146 0.000 0.677 104 A CB 1.778 20.772 19.000 -0.011 0.000 1.278 104 A HN 0.592 nan 8.150 nan 0.000 0.414 105 L N 0.587 121.963 121.223 0.255 0.000 2.362 105 L HA 0.650 4.990 4.340 0.000 0.000 0.271 105 L C -1.107 175.887 176.870 0.208 0.000 1.002 105 L CA -0.502 54.483 54.840 0.242 0.000 0.818 105 L CB 1.949 44.123 42.059 0.193 0.000 1.298 105 L HN 0.606 nan 8.230 nan 0.000 0.420 106 L N 2.382 123.722 121.223 0.195 0.000 2.349 106 L HA 0.483 4.824 4.340 0.000 0.000 0.278 106 L C -0.322 176.457 176.870 -0.150 0.000 0.996 106 L CA -0.406 54.451 54.840 0.028 0.000 0.825 106 L CB 1.955 44.019 42.059 0.008 0.000 1.243 106 L HN 0.603 nan 8.230 nan 0.000 0.412 107 E N 4.186 124.096 120.200 -0.483 0.000 2.146 107 E HA 0.411 4.761 4.350 0.000 0.000 0.282 107 E C -0.807 175.477 176.600 -0.527 0.000 0.989 107 E CA -0.632 55.142 56.400 -1.044 0.000 0.799 107 E CB 1.074 29.946 29.700 -1.380 0.000 1.088 107 E HN 0.500 nan 8.360 nan 0.000 0.397 108 L N 3.867 124.834 121.223 -0.427 0.000 2.464 108 L HA 0.087 4.427 4.340 0.000 0.000 0.264 108 L C 1.554 178.297 176.870 -0.213 0.000 1.199 108 L CA 0.015 54.715 54.840 -0.235 0.000 0.818 108 L CB 0.498 42.467 42.059 -0.150 0.000 1.102 108 L HN 0.738 nan 8.230 nan 0.000 0.473 109 E N 0.187 120.301 120.200 -0.144 0.000 2.150 109 E HA -0.142 4.208 4.350 0.000 0.000 0.193 109 E C 0.028 176.573 176.600 -0.092 0.000 0.985 109 E CA 1.017 57.349 56.400 -0.112 0.000 0.814 109 E CB 0.337 29.986 29.700 -0.084 0.000 0.752 109 E HN 0.444 nan 8.360 nan 0.000 0.466 110 E N -0.335 119.816 120.200 -0.083 0.000 2.317 110 E HA 0.266 4.617 4.350 0.000 0.000 0.270 110 E C -2.733 173.845 176.600 -0.037 0.000 0.885 110 E CA -2.666 53.703 56.400 -0.052 0.000 0.760 110 E CB 1.906 31.581 29.700 -0.041 0.000 1.227 110 E HN -0.244 nan 8.360 nan 0.000 0.434 111 P HA 0.101 nan 4.420 nan 0.000 0.275 111 P C -0.925 176.381 177.300 0.010 0.000 1.227 111 P CA -0.501 62.611 63.100 0.020 0.000 0.781 111 P CB 0.775 32.497 31.700 0.036 0.000 0.906 112 V N 0.630 120.556 119.914 0.020 0.000 2.904 112 V HA 0.445 4.565 4.120 0.000 0.000 0.305 112 V C 0.143 176.249 176.094 0.020 0.000 1.067 112 V CA -0.782 61.528 62.300 0.016 0.000 1.044 112 V CB 0.834 32.673 31.823 0.026 0.000 1.050 112 V HN 0.298 nan 8.190 nan 0.000 0.475 113 N N 3.005 121.715 118.700 0.016 0.000 2.470 113 N HA 0.335 5.076 4.740 0.000 0.000 0.268 113 N C -0.429 175.102 175.510 0.034 0.000 1.136 113 N CA -0.212 52.849 53.050 0.018 0.000 0.961 113 N CB 0.758 39.252 38.487 0.011 0.000 1.067 113 N HN 0.585 nan 8.380 nan 0.000 0.468 114 I N 1.407 122.000 120.570 0.038 0.000 2.395 114 I HA 0.207 4.377 4.170 0.000 0.000 0.289 114 I C 1.038 177.191 176.117 0.060 0.000 1.023 114 I CA -0.055 61.285 61.300 0.067 0.000 1.350 114 I CB 0.365 38.398 38.000 0.055 0.000 1.409 114 I HN 0.532 nan 8.210 nan 0.000 0.507 115 S N 3.179 118.937 115.700 0.096 0.000 2.752 115 S HA 0.310 4.780 4.470 0.000 0.000 0.284 115 S C 0.713 175.397 174.600 0.139 0.000 1.189 115 S CA -0.090 58.155 58.200 0.074 0.000 0.835 115 S CB 1.391 64.618 63.200 0.045 0.000 1.192 115 S HN 0.463 nan 8.310 nan 0.000 0.506 116 S N 0.131 115.885 115.700 0.089 0.000 2.356 116 S HA -0.108 4.363 4.470 0.000 0.000 0.223 116 S C 1.945 176.613 174.600 0.113 0.000 1.032 116 S CA 1.330 59.598 58.200 0.114 0.000 1.005 116 S CB -0.635 62.587 63.200 0.036 0.000 0.867 116 S HN 0.606 nan 8.310 nan 0.000 0.449 117 R N 0.599 121.116 120.500 0.029 0.000 2.115 117 R HA 0.129 4.469 4.340 0.000 0.000 0.226 117 R C -0.342 175.909 176.300 -0.081 0.000 1.100 117 R CA 0.625 56.697 56.100 -0.046 0.000 0.980 117 R CB -0.274 30.005 30.300 -0.035 0.000 0.875 117 R HN 0.352 nan 8.270 nan 0.000 0.445 118 V N 2.304 122.213 119.914 -0.007 0.000 2.482 118 V HA 0.285 4.406 4.120 0.000 0.000 0.295 118 V C -1.093 175.069 176.094 0.113 0.000 1.026 118 V CA -0.786 61.508 62.300 -0.010 0.000 0.856 118 V CB 1.354 33.188 31.823 0.017 0.000 1.001 118 V HN 0.610 nan 8.190 nan 0.000 0.424 119 H N 1.060 120.174 119.070 0.074 0.000 2.917 119 H HA 0.652 5.208 4.556 0.000 0.000 0.299 119 H C -0.229 175.253 175.328 0.256 0.000 1.418 119 H CA -0.324 55.803 56.048 0.132 0.000 1.138 119 H CB 1.013 30.842 29.762 0.110 0.000 1.830 119 H HN 0.540 nan 8.280 nan 0.000 0.514 120 T N -0.770 114.068 114.554 0.473 0.000 2.813 120 T HA 0.423 4.773 4.350 0.000 0.000 0.297 120 T C -0.021 174.973 174.700 0.490 0.000 1.036 120 T CA -0.268 62.072 62.100 0.401 0.000 1.044 120 T CB 1.160 70.183 68.868 0.258 0.000 0.993 120 T HN 0.667 nan 8.240 nan 0.000 0.535 121 V N 3.209 123.219 119.914 0.160 0.000 2.581 121 V HA 0.551 4.671 4.120 0.000 0.000 0.303 121 V C -0.019 176.005 176.094 -0.116 0.000 1.041 121 V CA -1.344 60.763 62.300 -0.322 0.000 0.907 121 V CB 1.569 32.635 31.823 -1.261 0.000 0.994 121 V HN 1.087 nan 8.190 nan 0.000 0.442 122 M N 5.754 125.313 119.600 -0.068 0.000 2.250 122 M HA 0.440 4.921 4.480 0.000 0.000 0.344 122 M C -0.861 175.451 176.300 0.018 0.000 1.150 122 M CA -0.250 55.066 55.300 0.028 0.000 1.147 122 M CB 0.864 33.509 32.600 0.075 0.000 1.498 122 M HN 0.593 nan 8.290 nan 0.000 0.461 123 L N 5.934 127.197 121.223 0.067 0.000 2.399 123 L HA 0.474 4.814 4.340 0.000 0.000 0.266 123 L C -1.981 174.968 176.870 0.131 0.000 1.114 123 L CA -1.950 52.943 54.840 0.089 0.000 0.804 123 L CB 0.747 42.869 42.059 0.104 0.000 1.146 123 L HN 0.539 nan 8.230 nan 0.000 0.451 124 P HA 0.213 nan 4.420 nan 0.000 0.274 124 P C -2.676 174.704 177.300 0.134 0.000 1.231 124 P CA -1.511 61.716 63.100 0.212 0.000 0.790 124 P CB 0.219 32.165 31.700 0.410 0.000 0.951 125 P HA 0.089 nan 4.420 nan 0.000 0.274 125 P C 0.669 177.994 177.300 0.042 0.000 1.231 125 P CA -0.204 62.929 63.100 0.054 0.000 0.790 125 P CB 0.563 32.273 31.700 0.016 0.000 0.951 126 A N 2.541 125.390 122.820 0.048 0.000 1.986 126 A HA -0.207 4.114 4.320 0.000 0.000 0.220 126 A C 2.130 179.715 177.584 0.001 0.000 1.171 126 A CA 2.418 54.475 52.037 0.033 0.000 0.640 126 A CB -1.663 17.353 19.000 0.028 0.000 0.811 126 A HN 0.684 nan 8.150 nan 0.000 0.451 127 S N -0.679 115.008 115.700 -0.022 0.000 2.522 127 S HA 0.015 4.485 4.470 0.000 0.000 0.227 127 S C 0.674 175.212 174.600 -0.103 0.000 0.986 127 S CA 0.623 58.795 58.200 -0.048 0.000 0.929 127 S CB -0.187 62.986 63.200 -0.045 0.000 0.769 127 S HN 0.479 nan 8.310 nan 0.000 0.529 128 E N 2.945 123.047 120.200 -0.164 0.000 2.217 128 E HA 0.213 4.564 4.350 0.000 0.000 0.279 128 E C 0.994 177.368 176.600 -0.377 0.000 1.068 128 E CA 0.252 56.419 56.400 -0.388 0.000 0.882 128 E CB 0.967 30.302 29.700 -0.609 0.000 1.039 128 E HN 0.388 nan 8.360 nan 0.000 0.418 129 T N 1.832 116.209 114.554 -0.295 0.000 3.044 129 T HA 0.087 4.437 4.350 0.000 0.000 0.250 129 T C 0.220 174.935 174.700 0.024 0.000 1.081 129 T CA -0.231 61.819 62.100 -0.083 0.000 1.040 129 T CB -0.447 68.407 68.868 -0.024 0.000 0.962 129 T HN 0.449 nan 8.240 nan 0.000 0.506 130 F N 1.863 121.820 119.950 0.013 0.000 2.688 130 F HA -0.097 4.431 4.527 0.000 0.000 0.276 130 F C -2.055 173.743 175.800 -0.004 0.000 1.034 130 F CA -0.577 57.425 58.000 0.003 0.000 0.991 130 F CB -1.966 37.031 39.000 -0.006 0.000 1.119 130 F HN 0.244 nan 8.300 nan 0.000 0.837 131 P HA 0.218 nan 4.420 nan 0.000 0.274 131 P C -2.414 174.922 177.300 0.059 0.000 1.246 131 P CA -1.384 61.753 63.100 0.062 0.000 0.795 131 P CB 0.492 32.208 31.700 0.026 0.000 1.006 132 P HA 0.047 nan 4.420 nan 0.000 0.265 132 P C 1.048 178.359 177.300 0.018 0.000 1.187 132 P CA 1.596 64.709 63.100 0.023 0.000 0.766 132 P CB -0.264 31.448 31.700 0.020 0.000 0.820 133 G N 1.466 110.269 108.800 0.006 0.000 2.254 133 G HA2 -0.270 3.691 3.960 0.000 0.000 0.225 133 G HA3 -0.270 3.691 3.960 0.000 0.000 0.225 133 G C 0.212 175.119 174.900 0.013 0.000 1.003 133 G CA 0.009 45.111 45.100 0.004 0.000 0.622 133 G HN 0.567 nan 8.290 nan 0.000 0.507 134 M N 3.677 123.298 119.600 0.036 0.000 2.248 134 M HA 0.452 4.932 4.480 0.000 0.000 0.345 134 M C -1.875 174.449 176.300 0.041 0.000 1.243 134 M CA -1.785 53.559 55.300 0.072 0.000 1.090 134 M CB 0.317 33.006 32.600 0.148 0.000 1.683 134 M HN 0.117 nan 8.290 nan 0.000 0.450 135 P HA 0.271 nan 4.420 nan 0.000 0.291 135 P C -1.484 175.895 177.300 0.132 0.000 1.340 135 P CA -0.371 62.744 63.100 0.026 0.000 0.799 135 P CB 0.151 31.957 31.700 0.177 0.000 0.917 136 c N 4.007 122.525 118.600 -0.136 0.000 2.802 136 c HA 0.634 5.204 4.570 0.000 0.000 0.307 136 c C -0.363 173.615 174.090 -0.186 0.000 1.222 136 c CA -0.551 55.815 56.329 0.062 0.000 1.580 136 c CB 1.900 44.367 42.510 -0.070 0.000 2.119 136 c HN 0.585 nan 8.230 nan 0.000 0.479 137 W N 0.735 122.037 121.300 0.005 0.000 2.936 137 W HA 0.672 5.332 4.660 0.000 0.000 0.338 137 W C -0.890 175.428 176.519 -0.335 0.000 1.121 137 W CA -0.547 56.697 57.345 -0.168 0.000 1.209 137 W CB 1.893 31.192 29.460 -0.269 0.000 1.420 137 W HN 0.469 nan 8.180 nan 0.000 0.516 138 V N 2.812 122.652 119.914 -0.124 0.000 2.680 138 V HA 0.736 4.856 4.120 0.000 0.000 0.309 138 V C -0.326 175.608 176.094 -0.268 0.000 1.052 138 V CA -0.193 62.012 62.300 -0.158 0.000 0.908 138 V CB 2.044 33.864 31.823 -0.004 0.000 1.001 138 V HN 0.592 nan 8.190 nan 0.000 0.431 139 T N 2.480 116.825 114.554 -0.347 0.000 2.906 139 T HA 0.993 5.343 4.350 0.000 0.000 0.295 139 T C -0.168 174.321 174.700 -0.352 0.000 1.061 139 T CA -0.196 61.624 62.100 -0.467 0.000 1.000 139 T CB 1.711 70.081 68.868 -0.830 0.000 1.103 139 T HN 1.773 nan 8.240 nan 0.000 0.486 140 G N -0.269 108.268 108.800 -0.439 0.000 2.313 140 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 140 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 140 G C -1.348 173.314 174.900 -0.397 0.000 1.356 140 G CA -0.855 44.016 45.100 -0.382 0.000 0.833 140 G HN 0.681 nan 8.290 nan 0.000 0.552 141 W N 1.212 122.443 121.300 -0.115 0.000 2.926 141 W HA 0.414 5.074 4.660 0.000 0.000 0.419 141 W C 1.000 177.476 176.519 -0.072 0.000 0.993 141 W CA -0.140 57.103 57.345 -0.170 0.000 2.025 141 W CB 0.881 30.064 29.460 -0.460 0.000 1.152 141 W HN 0.811 nan 8.180 nan 0.000 0.659 142 G N 0.755 109.667 108.800 0.188 0.000 2.553 142 G HA2 0.073 4.033 3.960 0.000 0.000 0.278 142 G HA3 0.073 4.033 3.960 0.000 0.000 0.278 142 G C -0.214 174.778 174.900 0.153 0.000 1.349 142 G CA -0.385 44.830 45.100 0.191 0.000 1.037 142 G HN -0.173 nan 8.290 nan 0.000 0.508 143 D N -0.563 119.920 120.400 0.140 0.000 2.472 143 D HA 0.075 4.715 4.640 0.000 0.000 0.237 143 D C 1.591 177.945 176.300 0.089 0.000 1.141 143 D CA 0.064 54.135 54.000 0.118 0.000 0.875 143 D CB 1.602 42.464 40.800 0.102 0.000 1.192 143 D HN 0.209 nan 8.370 nan 0.000 0.450 144 V N -1.550 118.414 119.914 0.083 0.000 3.649 144 V HA 0.188 4.308 4.120 0.000 0.000 0.275 144 V C 0.414 176.536 176.094 0.048 0.000 1.281 144 V CA 0.387 62.724 62.300 0.061 0.000 1.143 144 V CB 0.037 31.897 31.823 0.062 0.000 0.892 144 V HN 0.387 nan 8.190 nan 0.000 0.441 145 D N -0.689 119.742 120.400 0.051 0.000 2.755 145 D HA 0.183 4.823 4.640 0.000 0.000 0.277 145 D C -1.230 175.098 176.300 0.046 0.000 1.261 145 D CA -0.639 53.385 54.000 0.041 0.000 0.759 145 D CB 1.242 42.063 40.800 0.035 0.000 1.279 145 D HN 0.075 nan 8.370 nan 0.000 0.420 146 N N 2.480 121.203 118.700 0.038 0.000 2.359 146 N HA 0.050 4.790 4.740 0.000 0.000 0.261 146 N C -0.156 175.381 175.510 0.046 0.000 1.267 146 N CA 0.840 53.914 53.050 0.040 0.000 0.864 146 N CB 0.144 38.650 38.487 0.032 0.000 1.063 146 N HN 0.372 nan 8.380 nan 0.000 0.474 150 P HA 0.094 nan 4.420 nan 0.000 0.272 150 P C 0.094 177.497 177.300 0.171 0.000 1.230 150 P CA -0.656 62.539 63.100 0.158 0.000 0.788 150 P CB 0.971 32.780 31.700 0.181 0.000 0.949 151 L N 3.881 125.239 121.223 0.224 0.000 2.440 151 L HA 0.181 4.521 4.340 0.000 0.000 0.184 151 L C -0.987 176.040 176.870 0.263 0.000 1.111 151 L CA -0.624 54.360 54.840 0.240 0.000 0.910 151 L CB -1.669 40.579 42.059 0.314 0.000 1.455 151 L HN 0.352 nan 8.230 nan 0.000 0.523 152 P HA -0.224 nan 4.420 nan 0.000 0.286 152 P C -0.505 176.830 177.300 0.057 0.000 1.402 152 P CA 0.456 63.391 63.100 -0.275 0.000 0.755 152 P CB -1.131 30.445 31.700 -0.207 0.000 1.377 153 F N -2.952 117.140 119.950 0.237 0.000 2.905 153 F HA -0.145 4.382 4.527 0.001 0.000 0.291 153 F C -1.558 174.442 175.800 0.333 0.000 1.002 153 F CA -0.737 57.417 58.000 0.256 0.000 0.978 153 F CB -2.741 36.366 39.000 0.178 0.000 1.036 153 F HN 0.220 nan 8.300 nan 0.000 0.820 154 P HA 0.235 nan 4.420 nan 0.000 0.275 154 P C 0.036 177.381 177.300 0.074 0.000 1.228 154 P CA -0.449 62.705 63.100 0.089 0.000 0.786 154 P CB 1.622 33.340 31.700 0.029 0.000 0.927 155 L N 3.238 124.392 121.223 -0.115 0.000 2.455 155 L HA 0.143 4.484 4.340 0.000 0.000 0.272 155 L C 0.302 176.970 176.870 -0.338 0.000 1.174 155 L CA 0.753 55.231 54.840 -0.603 0.000 0.869 155 L CB -0.411 41.285 42.059 -0.605 0.000 1.130 155 L HN 0.291 nan 8.230 nan 0.000 0.474 156 K N 4.567 124.752 120.400 -0.358 0.000 2.166 156 K HA 0.549 4.869 4.320 0.000 0.000 0.245 156 K C -1.064 175.413 176.600 -0.205 0.000 0.967 156 K CA -0.795 55.386 56.287 -0.178 0.000 0.863 156 K CB 1.819 34.261 32.500 -0.096 0.000 1.107 156 K HN 0.759 nan 8.250 nan 0.000 0.436 157 Q N -0.643 119.111 119.800 -0.076 0.000 2.416 157 Q HA 0.709 5.049 4.340 0.000 0.000 0.281 157 Q C -1.665 174.385 176.000 0.083 0.000 1.067 157 Q CA -1.055 54.712 55.803 -0.059 0.000 0.809 157 Q CB 2.356 31.154 28.738 0.101 0.000 1.418 157 Q HN 0.308 nan 8.270 nan 0.000 0.411 158 V N 0.858 120.832 119.914 0.100 0.000 2.891 158 V HA 0.453 4.573 4.120 0.000 0.000 0.304 158 V C -1.590 174.446 176.094 -0.096 0.000 1.171 158 V CA -0.700 61.639 62.300 0.064 0.000 0.943 158 V CB 2.310 34.129 31.823 -0.007 0.000 1.037 158 V HN 0.844 nan 8.190 nan 0.000 0.427 159 K N 4.613 124.823 120.400 -0.318 0.000 2.297 159 K HA 0.680 5.000 4.320 0.000 0.000 0.286 159 K C -0.784 175.563 176.600 -0.423 0.000 1.053 159 K CA -0.363 55.423 56.287 -0.835 0.000 0.940 159 K CB 1.285 33.259 32.500 -0.877 0.000 1.019 159 K HN 0.749 nan 8.250 nan 0.000 0.475 160 V N 2.246 121.924 119.914 -0.392 0.000 2.604 160 V HA 0.621 4.741 4.120 0.000 0.000 0.305 160 V C -2.545 173.421 176.094 -0.213 0.000 1.043 160 V CA -2.519 59.643 62.300 -0.231 0.000 0.888 160 V CB 1.286 33.011 31.823 -0.164 0.000 0.995 160 V HN 0.751 nan 8.190 nan 0.000 0.429 161 P HA 0.402 nan 4.420 nan 0.000 0.280 161 P C -0.547 176.699 177.300 -0.089 0.000 1.244 161 P CA -0.282 62.752 63.100 -0.111 0.000 0.784 161 P CB 1.294 32.948 31.700 -0.077 0.000 0.913 162 I N 3.940 124.466 120.570 -0.074 0.000 2.529 162 I HA 0.246 4.416 4.170 0.000 0.000 0.284 162 I C 0.827 176.932 176.117 -0.021 0.000 1.082 162 I CA -0.118 61.150 61.300 -0.052 0.000 1.406 162 I CB 0.506 38.497 38.000 -0.016 0.000 1.405 162 I HN 0.415 nan 8.210 nan 0.000 0.548 163 M N 5.734 125.327 119.600 -0.012 0.000 2.243 163 M HA 0.248 4.728 4.480 0.000 0.000 0.324 163 M C 0.081 176.390 176.300 0.015 0.000 1.031 163 M CA -0.613 54.691 55.300 0.006 0.000 0.949 163 M CB 1.433 34.040 32.600 0.012 0.000 1.615 163 M HN 0.482 nan 8.290 nan 0.000 0.430 164 E N 2.918 123.136 120.200 0.031 0.000 2.502 164 E HA -0.081 4.269 4.350 0.000 0.000 0.261 164 E C 0.106 176.714 176.600 0.014 0.000 0.974 164 E CA 0.476 56.904 56.400 0.045 0.000 0.936 164 E CB 0.671 30.419 29.700 0.080 0.000 0.926 164 E HN 0.822 nan 8.360 nan 0.000 0.459 165 N N 2.760 121.431 118.700 -0.049 0.000 2.091 165 N HA -0.212 4.529 4.740 0.000 0.000 0.193 165 N C 1.306 176.674 175.510 -0.236 0.000 1.021 165 N CA 1.803 54.747 53.050 -0.177 0.000 0.862 165 N CB -0.337 37.974 38.487 -0.293 0.000 1.018 165 N HN 0.533 nan 8.380 nan 0.000 0.429 166 H N -0.510 118.577 119.070 0.030 0.000 2.389 166 H HA 0.117 4.673 4.556 0.000 0.000 0.299 166 H C 1.919 177.270 175.328 0.039 0.000 1.081 166 H CA 0.969 57.037 56.048 0.032 0.000 1.345 166 H CB -0.058 29.721 29.762 0.027 0.000 1.393 166 H HN 0.201 nan 8.280 nan 0.000 0.520 167 I N -0.523 120.121 120.570 0.123 0.000 2.315 167 I HA -0.282 3.889 4.170 0.000 0.000 0.248 167 I C 2.501 178.663 176.117 0.075 0.000 1.117 167 I CA 0.697 62.050 61.300 0.088 0.000 1.404 167 I CB -0.190 37.852 38.000 0.069 0.000 1.071 167 I HN 0.427 nan 8.210 nan 0.000 0.419 168 c N 1.038 119.674 118.600 0.060 0.000 2.429 168 c HA -0.218 4.353 4.570 0.000 0.000 0.277 168 c C 2.616 176.793 174.090 0.145 0.000 1.262 168 c CA 1.781 58.164 56.329 0.090 0.000 1.733 168 c CB -0.851 41.679 42.510 0.033 0.000 2.010 168 c HN 0.560 nan 8.230 nan 0.000 0.483 169 D N 0.325 120.769 120.400 0.073 0.000 2.117 169 D HA -0.070 4.570 4.640 0.000 0.000 0.197 169 D C 2.235 178.617 176.300 0.137 0.000 0.987 169 D CA 1.865 55.920 54.000 0.091 0.000 0.829 169 D CB -0.200 40.619 40.800 0.032 0.000 0.961 169 D HN 0.555 nan 8.370 nan 0.000 0.460 170 A N 0.466 123.352 122.820 0.109 0.000 1.902 170 A HA -0.168 4.152 4.320 0.000 0.000 0.217 170 A C 2.135 179.772 177.584 0.088 0.000 1.181 170 A CA 1.298 53.390 52.037 0.092 0.000 0.623 170 A CB -0.417 18.628 19.000 0.075 0.000 0.818 170 A HN 0.053 nan 8.150 nan 0.000 0.443 171 K N -0.927 119.528 120.400 0.092 0.000 2.032 171 K HA -0.165 4.155 4.320 0.000 0.000 0.209 171 K C 1.768 178.375 176.600 0.012 0.000 1.048 171 K CA 1.606 57.918 56.287 0.042 0.000 0.927 171 K CB -0.713 31.809 32.500 0.037 0.000 0.712 171 K HN 0.630 nan 8.250 nan 0.000 0.441 172 Y N 1.120 121.434 120.300 0.023 0.000 2.159 172 Y HA -0.149 4.401 4.550 0.001 0.000 0.263 172 Y C 0.902 176.829 175.900 0.045 0.000 1.082 172 Y CA 0.795 58.921 58.100 0.044 0.000 1.072 172 Y CB -0.457 38.049 38.460 0.076 0.000 1.003 172 Y HN -0.270 nan 8.280 nan 0.000 0.474 173 V N 2.005 121.938 119.914 0.031 0.000 3.825 173 V HA -0.320 3.801 4.120 0.000 0.000 0.521 173 V C -0.157 175.957 176.094 0.032 0.000 0.682 173 V CA 0.094 62.410 62.300 0.026 0.000 2.054 173 V CB -0.615 31.220 31.823 0.021 0.000 2.452 173 V HN 0.327 nan 8.190 nan 0.000 0.514 174 R N 5.200 125.716 120.500 0.027 0.000 2.296 174 R HA 0.341 4.681 4.340 0.000 0.000 0.323 174 R C 0.997 177.307 176.300 0.015 0.000 1.067 174 R CA -0.256 55.860 56.100 0.026 0.000 0.946 174 R CB 0.604 30.916 30.300 0.020 0.000 0.991 174 R HN 0.698 nan 8.270 nan 0.000 0.448 175 I N 2.430 123.018 120.570 0.030 0.000 2.385 175 I HA -0.067 4.104 4.170 0.000 0.000 0.244 175 I C 0.825 176.955 176.117 0.020 0.000 1.089 175 I CA 0.728 62.046 61.300 0.030 0.000 1.410 175 I CB 0.182 38.236 38.000 0.090 0.000 1.117 175 I HN 0.407 nan 8.210 nan 0.000 0.429 176 I N 2.638 123.203 120.570 -0.008 0.000 2.337 176 I HA 0.199 4.369 4.170 0.000 0.000 0.291 176 I C 0.439 176.525 176.117 -0.052 0.000 1.046 176 I CA 0.198 61.474 61.300 -0.040 0.000 1.324 176 I CB 0.298 38.232 38.000 -0.110 0.000 1.409 176 I HN 0.151 nan 8.210 nan 0.000 0.494 177 R N 3.774 124.248 120.500 -0.043 0.000 2.549 177 R HA 0.223 4.563 4.340 0.000 0.000 0.259 177 R C 0.671 176.905 176.300 -0.109 0.000 1.095 177 R CA -0.709 55.348 56.100 -0.072 0.000 1.148 177 R CB 0.893 31.146 30.300 -0.078 0.000 1.181 177 R HN 0.408 nan 8.270 nan 0.000 0.571 178 D N 0.667 120.999 120.400 -0.114 0.000 2.264 178 D HA -0.137 4.503 4.640 0.000 0.000 0.208 178 D C 0.693 176.858 176.300 -0.226 0.000 0.966 178 D CA 1.197 55.140 54.000 -0.096 0.000 0.864 178 D CB -0.050 40.767 40.800 0.028 0.000 0.933 178 D HN 0.539 nan 8.370 nan 0.000 0.499 179 D N -0.581 119.506 120.400 -0.522 0.000 2.336 179 D HA -0.036 4.604 4.640 0.000 0.000 0.228 179 D C 0.450 176.635 176.300 -0.191 0.000 1.120 179 D CA -0.017 53.531 54.000 -0.754 0.000 0.839 179 D CB 0.007 40.060 40.800 -1.245 0.000 0.932 179 D HN 0.157 nan 8.370 nan 0.000 0.509 180 M N 0.403 119.939 119.600 -0.106 0.000 2.724 180 M HA 0.518 4.998 4.480 0.000 0.000 0.310 180 M C -0.992 175.301 176.300 -0.011 0.000 1.217 180 M CA -1.069 54.218 55.300 -0.022 0.000 0.894 180 M CB 3.289 35.879 32.600 -0.017 0.000 1.719 180 M HN -0.079 nan 8.290 nan 0.000 0.479 181 L N 0.481 121.712 121.223 0.014 0.000 2.422 181 L HA 0.667 5.007 4.340 0.000 0.000 0.264 181 L C -1.813 175.070 176.870 0.022 0.000 0.984 181 L CA -0.425 54.422 54.840 0.013 0.000 0.819 181 L CB 1.885 43.951 42.059 0.012 0.000 1.330 181 L HN 0.818 nan 8.230 nan 0.000 0.410 182 c N 3.913 122.506 118.600 -0.012 0.000 2.382 182 c HA 0.993 5.563 4.570 0.000 0.000 0.327 182 c C 0.214 174.297 174.090 -0.012 0.000 1.250 182 c CA -0.365 55.965 56.329 0.003 0.000 1.707 182 c CB 0.527 43.024 42.510 -0.021 0.000 2.272 182 c HN 0.911 nan 8.230 nan 0.000 0.506 183 A N 2.278 125.119 122.820 0.035 0.000 2.589 183 A HA 0.977 5.298 4.320 0.000 0.000 0.296 183 A C -0.379 177.226 177.584 0.035 0.000 1.062 183 A CA 0.376 52.388 52.037 -0.043 0.000 0.686 183 A CB 1.139 19.986 19.000 -0.256 0.000 1.282 183 A HN 2.505 nan 8.150 nan 0.000 0.404 184 G N 0.873 109.661 108.800 -0.021 0.000 2.497 184 G HA2 0.461 4.422 3.960 0.000 0.000 0.686 184 G HA3 0.461 4.422 3.960 0.000 0.000 0.686 184 G C -1.037 173.852 174.900 -0.019 0.000 1.288 184 G CA 0.052 45.144 45.100 -0.014 0.000 0.899 184 G HN 2.365 nan 8.290 nan 0.000 0.608 185 N N -2.659 116.026 118.700 -0.024 0.000 3.387 185 N HA 0.679 5.420 4.740 0.000 0.000 0.322 185 N C 1.093 176.589 175.510 -0.023 0.000 1.588 185 N CA 0.310 53.346 53.050 -0.025 0.000 0.778 185 N CB 0.594 39.063 38.487 -0.029 0.000 1.883 185 N HN 1.279 nan 8.380 nan 0.000 0.628 186 S N -1.944 113.742 115.700 -0.024 0.000 2.607 186 S HA -0.001 4.469 4.470 0.000 0.000 0.224 186 S C 0.534 175.125 174.600 -0.015 0.000 0.969 186 S CA 0.519 58.706 58.200 -0.021 0.000 0.927 186 S CB -0.601 62.585 63.200 -0.023 0.000 0.772 186 S HN 0.607 nan 8.310 nan 0.000 0.533 187 Q N 0.087 119.877 119.800 -0.015 0.000 2.369 187 Q HA 0.301 4.642 4.340 0.000 0.000 0.254 187 Q C -0.152 175.842 176.000 -0.011 0.000 0.858 187 Q CA 0.015 55.812 55.803 -0.011 0.000 0.961 187 Q CB 0.635 29.366 28.738 -0.011 0.000 1.119 187 Q HN 0.292 nan 8.270 nan 0.000 0.538 188 R N 1.083 121.571 120.500 -0.019 0.000 2.513 188 R HA 0.561 4.902 4.340 0.000 0.000 0.301 188 R C -1.276 175.014 176.300 -0.017 0.000 0.968 188 R CA -0.315 55.770 56.100 -0.024 0.000 0.872 188 R CB 1.826 32.096 30.300 -0.050 0.000 1.177 188 R HN -0.043 nan 8.270 nan 0.000 0.444 189 D N 0.164 120.561 120.400 -0.005 0.000 2.755 189 D HA 0.165 4.805 4.640 0.000 0.000 0.277 189 D C -0.747 175.564 176.300 0.019 0.000 1.261 189 D CA -0.181 53.827 54.000 0.014 0.000 0.759 189 D CB 1.697 42.501 40.800 0.006 0.000 1.279 189 D HN 0.419 nan 8.370 nan 0.000 0.420 190 S N -0.526 115.192 115.700 0.031 0.000 2.713 190 S HA 0.827 5.298 4.470 0.000 0.000 0.277 190 S C 0.076 174.675 174.600 -0.000 0.000 1.168 190 S CA -0.462 57.746 58.200 0.013 0.000 0.994 190 S CB 1.674 64.874 63.200 0.001 0.000 1.054 190 S HN 0.737 nan 8.310 nan 0.000 0.555 191 c N -0.850 117.759 118.600 0.015 0.000 3.276 191 c HA 0.526 5.096 4.570 0.000 0.000 0.370 191 c C -1.405 172.723 174.090 0.064 0.000 1.624 191 c CA -0.468 55.882 56.329 0.034 0.000 1.179 191 c CB 0.599 43.137 42.510 0.047 0.000 1.909 191 c HN 0.993 nan 8.230 nan 0.000 0.434 192 Q N 0.553 120.402 119.800 0.081 0.000 2.349 192 Q HA 0.420 4.760 4.340 0.000 0.000 0.287 192 Q C 1.044 177.131 176.000 0.144 0.000 1.044 192 Q CA 2.217 58.087 55.803 0.111 0.000 0.918 192 Q CB 0.174 28.975 28.738 0.105 0.000 1.242 192 Q HN 1.624 nan 8.270 nan 0.000 0.405 193 G N 2.198 111.103 108.800 0.175 0.000 2.241 193 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 193 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 193 G C 0.458 175.530 174.900 0.286 0.000 0.998 193 G CA 0.230 45.483 45.100 0.255 0.000 0.621 193 G HN 0.642 nan 8.290 nan 0.000 0.519 194 D N 0.895 121.397 120.400 0.170 0.000 2.360 194 D HA 0.231 4.871 4.640 0.000 0.000 0.210 194 D C 1.238 177.579 176.300 0.070 0.000 1.047 194 D CA 0.539 54.612 54.000 0.122 0.000 0.854 194 D CB 0.272 41.105 40.800 0.056 0.000 0.936 194 D HN 0.334 nan 8.370 nan 0.000 0.514 195 S N -0.384 115.360 115.700 0.072 0.000 2.558 195 S HA 0.276 4.746 4.470 0.000 0.000 0.291 195 S C 1.567 176.130 174.600 -0.061 0.000 1.306 195 S CA 0.938 59.160 58.200 0.036 0.000 1.056 195 S CB 0.877 64.167 63.200 0.151 0.000 0.836 195 S HN 0.491 nan 8.310 nan 0.000 0.504 196 G N 2.225 110.972 108.800 -0.088 0.000 2.253 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.251 196 G C 0.465 175.349 174.900 -0.026 0.000 0.998 196 G CA 0.060 45.100 45.100 -0.100 0.000 0.621 196 G HN 1.127 nan 8.290 nan 0.000 0.524 197 G N 0.825 109.628 108.800 0.005 0.000 2.651 197 G HA2 0.596 4.557 3.960 0.000 0.000 0.260 197 G HA3 0.596 4.557 3.960 0.000 0.000 0.260 197 G C -2.049 172.875 174.900 0.040 0.000 1.216 197 G CA -0.208 44.911 45.100 0.031 0.000 0.913 197 G HN 0.394 nan 8.290 nan 0.000 0.535 198 P HA 0.307 nan 4.420 nan 0.000 0.288 198 P C -1.114 176.166 177.300 -0.032 0.000 1.267 198 P CA -0.588 62.515 63.100 0.005 0.000 0.815 198 P CB 2.041 33.748 31.700 0.012 0.000 0.989 199 L N 5.389 126.569 121.223 -0.072 0.000 2.294 199 L HA 0.422 4.763 4.340 0.000 0.000 0.283 199 L C -0.632 176.119 176.870 -0.199 0.000 1.015 199 L CA -0.733 53.980 54.840 -0.212 0.000 0.831 199 L CB 0.977 42.717 42.059 -0.532 0.000 1.217 199 L HN 0.220 nan 8.230 nan 0.000 0.420 200 V N 1.974 121.838 119.914 -0.083 0.000 2.628 200 V HA 0.763 4.884 4.120 0.000 0.000 0.306 200 V C -0.378 175.927 176.094 0.351 0.000 1.045 200 V CA -0.643 61.700 62.300 0.072 0.000 0.905 200 V CB 1.253 33.164 31.823 0.146 0.000 0.997 200 V HN 0.841 nan 8.190 nan 0.000 0.436 201 c N 3.346 122.173 118.600 0.378 0.000 2.507 201 c HA 0.617 5.187 4.570 0.000 0.000 0.319 201 c C 0.024 174.389 174.090 0.459 0.000 1.208 201 c CA -0.805 55.808 56.329 0.474 0.000 1.619 201 c CB 1.355 44.045 42.510 0.299 0.000 2.230 201 c HN 1.054 nan 8.230 nan 0.000 0.492 202 K N 1.895 122.404 120.400 0.181 0.000 2.267 202 K HA 0.546 4.866 4.320 0.000 0.000 0.282 202 K C -1.141 175.418 176.600 -0.069 0.000 1.078 202 K CA -0.073 56.017 56.287 -0.329 0.000 0.903 202 K CB 0.441 32.441 32.500 -0.834 0.000 1.111 202 K HN 0.588 nan 8.250 nan 0.000 0.475 203 V N 5.552 125.451 119.914 -0.025 0.000 2.350 203 V HA 0.138 4.258 4.120 0.000 0.000 0.285 203 V C -0.347 175.723 176.094 -0.040 0.000 1.014 203 V CA -0.981 61.323 62.300 0.006 0.000 0.831 203 V CB 1.073 32.927 31.823 0.051 0.000 1.000 203 V HN 0.953 nan 8.190 nan 0.000 0.433 204 N N 4.334 123.006 118.700 -0.047 0.000 2.725 204 N HA -0.210 4.530 4.740 0.000 0.000 0.251 204 N C 1.243 176.713 175.510 -0.067 0.000 1.031 204 N CA 1.572 54.593 53.050 -0.048 0.000 0.720 204 N CB -1.027 37.441 38.487 -0.032 0.000 0.930 204 N HN 1.466 nan 8.380 nan 0.000 0.543 205 G N -2.511 106.220 108.800 -0.115 0.000 2.184 205 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 205 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 205 G C 0.189 174.982 174.900 -0.178 0.000 0.975 205 G CA 0.871 45.882 45.100 -0.149 0.000 0.642 205 G HN 0.589 nan 8.290 nan 0.000 0.536 206 T N 0.137 114.605 114.554 -0.144 0.000 2.807 206 T HA 0.491 4.842 4.350 0.000 0.000 0.279 206 T C -0.309 174.363 174.700 -0.046 0.000 0.993 206 T CA -0.415 61.648 62.100 -0.061 0.000 0.970 206 T CB 1.106 69.992 68.868 0.030 0.000 0.950 206 T HN 0.305 nan 8.240 nan 0.000 0.441 207 W N 3.390 124.780 121.300 0.151 0.000 2.304 207 W HA 0.543 5.203 4.660 0.000 0.000 0.313 207 W C -0.240 176.296 176.519 0.028 0.000 1.323 207 W CA -0.729 56.707 57.345 0.151 0.000 1.223 207 W CB 0.411 30.034 29.460 0.272 0.000 1.237 207 W HN 0.269 nan 8.180 nan 0.000 0.535 208 L N 2.708 124.124 121.223 0.322 0.000 2.381 208 L HA 0.339 4.680 4.340 0.000 0.000 0.268 208 L C -0.100 176.813 176.870 0.071 0.000 0.997 208 L CA -1.278 53.679 54.840 0.194 0.000 0.818 208 L CB 2.005 44.270 42.059 0.343 0.000 1.310 208 L HN 0.330 nan 8.230 nan 0.000 0.416 209 Q N 1.340 121.110 119.800 -0.050 0.000 2.361 209 Q HA 0.323 4.664 4.340 0.000 0.000 0.250 209 Q C 0.441 176.334 176.000 -0.178 0.000 1.023 209 Q CA -0.050 55.663 55.803 -0.149 0.000 0.915 209 Q CB 1.601 30.239 28.738 -0.166 0.000 1.238 209 Q HN 0.840 nan 8.270 nan 0.000 0.451 210 A N 3.478 126.010 122.820 -0.480 0.000 1.935 210 A HA 0.299 4.619 4.320 0.000 0.000 0.214 210 A C 0.817 178.200 177.584 -0.336 0.000 1.178 210 A CA 1.147 52.677 52.037 -0.845 0.000 0.640 210 A CB 0.147 18.197 19.000 -1.585 0.000 0.825 210 A HN 0.739 nan 8.150 nan 0.000 0.447 211 G N -2.395 106.261 108.800 -0.240 0.000 2.708 211 G HA2 0.504 4.464 3.960 0.000 0.000 0.289 211 G HA3 0.504 4.464 3.960 0.000 0.000 0.289 211 G C -1.717 173.232 174.900 0.082 0.000 1.416 211 G CA -0.263 44.816 45.100 -0.034 0.000 0.829 211 G HN 0.333 nan 8.290 nan 0.000 0.480 212 V N 0.606 120.624 119.914 0.173 0.000 2.487 212 V HA 0.353 4.473 4.120 0.000 0.000 0.298 212 V C 0.322 176.486 176.094 0.117 0.000 1.028 212 V CA -0.733 61.641 62.300 0.123 0.000 0.860 212 V CB 1.547 33.397 31.823 0.044 0.000 0.991 212 V HN 0.625 nan 8.190 nan 0.000 0.427 213 V N 4.179 124.124 119.914 0.051 0.000 2.509 213 V HA 0.050 4.170 4.120 0.000 0.000 0.297 213 V C 1.131 177.145 176.094 -0.132 0.000 1.014 213 V CA 1.387 63.543 62.300 -0.240 0.000 1.127 213 V CB 0.745 32.492 31.823 -0.126 0.000 0.925 213 V HN 1.090 nan 8.190 nan 0.000 0.480 214 S N 5.011 120.591 115.700 -0.200 0.000 3.334 214 S HA 0.348 4.818 4.470 0.000 0.000 0.224 214 S C -0.004 174.714 174.600 0.198 0.000 0.959 214 S CA 0.104 58.372 58.200 0.113 0.000 0.815 214 S CB 0.527 63.819 63.200 0.154 0.000 0.861 214 S HN 0.888 nan 8.310 nan 0.000 0.596 215 W N -0.036 121.162 121.300 -0.169 0.000 2.874 215 W HA 0.637 5.297 4.660 0.000 0.000 0.403 215 W C -0.534 175.915 176.519 -0.117 0.000 1.144 215 W CA -0.434 56.823 57.345 -0.146 0.000 1.175 215 W CB 0.314 29.683 29.460 -0.151 0.000 1.483 215 W HN 0.627 nan 8.180 nan 0.000 0.591 216 G N 0.133 109.035 108.800 0.171 0.000 2.368 216 G HA2 0.337 4.297 3.960 0.000 0.000 0.293 216 G HA3 0.337 4.297 3.960 0.000 0.000 0.293 216 G C -2.148 172.943 174.900 0.318 0.000 1.467 216 G CA -0.828 44.295 45.100 0.037 0.000 0.804 216 G HN 0.767 nan 8.290 nan 0.000 0.535 220 c N 0.515 119.126 118.600 0.019 0.000 3.114 220 c HA 0.795 5.365 4.570 0.000 0.000 0.215 220 c C -0.132 173.960 174.090 0.004 0.000 1.759 220 c CA -0.241 56.096 56.329 0.013 0.000 1.455 220 c CB -1.088 41.435 42.510 0.022 0.000 2.528 220 c HN 0.795 nan 8.230 nan 0.000 0.511 221 Q N 0.963 120.746 119.800 -0.028 0.000 2.844 221 Q HA 0.164 4.504 4.340 0.000 0.000 0.230 221 Q C -3.069 172.893 176.000 -0.064 0.000 1.005 221 Q CA -0.693 55.085 55.803 -0.041 0.000 1.020 221 Q CB 1.482 30.193 28.738 -0.045 0.000 1.920 221 Q HN 0.062 nan 8.270 nan 0.000 0.488 222 P HA 0.024 nan 4.420 nan 0.000 0.264 222 P C -0.700 176.540 177.300 -0.101 0.000 1.183 222 P CA 0.705 63.767 63.100 -0.062 0.000 0.763 222 P CB 0.321 31.993 31.700 -0.047 0.000 0.807 223 N N 1.060 119.699 118.700 -0.102 0.000 2.753 223 N HA -0.184 4.556 4.740 0.000 0.000 0.251 223 N C -0.501 174.838 175.510 -0.285 0.000 1.097 223 N CA 0.940 53.905 53.050 -0.142 0.000 0.786 223 N CB -0.845 37.567 38.487 -0.125 0.000 1.137 223 N HN 0.475 nan 8.380 nan 0.000 0.566 224 R N -0.122 120.217 120.500 -0.268 0.000 2.629 224 R HA 0.293 4.634 4.340 0.000 0.000 0.277 224 R C -2.398 173.841 176.300 -0.102 0.000 1.637 224 R CA -1.230 54.609 56.100 -0.434 0.000 1.663 224 R CB 1.095 31.161 30.300 -0.390 0.000 1.228 224 R HN 0.137 nan 8.270 nan 0.000 0.632 225 P HA 0.021 nan 4.420 nan 0.000 0.270 225 P C 0.478 177.806 177.300 0.046 0.000 1.223 225 P CA -0.039 63.097 63.100 0.061 0.000 0.785 225 P CB 0.860 32.602 31.700 0.071 0.000 0.923 226 G N 1.860 110.664 108.800 0.006 0.000 2.441 226 G HA2 0.378 4.338 3.960 0.000 0.000 0.243 226 G HA3 0.378 4.338 3.960 0.000 0.000 0.243 226 G C -0.252 174.519 174.900 -0.216 0.000 1.281 226 G CA -0.373 44.655 45.100 -0.120 0.000 0.854 226 G HN 0.357 nan 8.290 nan 0.000 0.560 227 I N 1.521 121.709 120.570 -0.637 0.000 2.377 227 I HA 0.373 4.544 4.170 0.000 0.000 0.293 227 I C -0.816 174.911 176.117 -0.649 0.000 0.987 227 I CA -1.308 59.565 61.300 -0.711 0.000 1.185 227 I CB 1.033 38.104 38.000 -1.549 0.000 1.341 227 I HN 0.337 nan 8.210 nan 0.000 0.455 228 Y N 2.628 122.779 120.300 -0.248 0.000 2.524 228 Y HA 0.408 4.958 4.550 0.000 0.000 0.344 228 Y C 0.820 176.686 175.900 -0.056 0.000 1.012 228 Y CA -0.915 57.111 58.100 -0.123 0.000 1.068 228 Y CB 1.552 39.943 38.460 -0.114 0.000 1.249 228 Y HN 0.412 nan 8.280 nan 0.000 0.468 229 T N 2.927 117.555 114.554 0.124 0.000 2.870 229 T HA 0.152 4.502 4.350 0.000 0.000 0.300 229 T C 0.175 174.970 174.700 0.158 0.000 0.989 229 T CA -0.499 61.674 62.100 0.122 0.000 1.139 229 T CB 0.063 68.969 68.868 0.064 0.000 0.920 229 T HN 0.406 nan 8.240 nan 0.000 0.537 230 R N 3.699 124.298 120.500 0.164 0.000 2.291 230 R HA 0.193 4.533 4.340 0.000 0.000 0.333 230 R C 1.025 177.478 176.300 0.255 0.000 1.082 230 R CA -0.275 55.923 56.100 0.164 0.000 0.948 230 R CB -0.026 30.351 30.300 0.127 0.000 1.009 230 R HN 0.523 nan 8.270 nan 0.000 0.460 231 V N 3.369 123.408 119.914 0.208 0.000 2.287 231 V HA -0.309 3.811 4.120 0.000 0.000 0.248 231 V C 2.399 178.637 176.094 0.241 0.000 1.053 231 V CA 2.479 64.921 62.300 0.235 0.000 1.027 231 V CB -0.707 31.203 31.823 0.146 0.000 0.646 231 V HN 0.982 nan 8.190 nan 0.000 0.447 232 T N -1.963 112.723 114.554 0.220 0.000 2.778 232 T HA -0.351 4.000 4.350 0.000 0.000 0.269 232 T C 1.811 176.571 174.700 0.101 0.000 1.050 232 T CA 2.107 64.305 62.100 0.163 0.000 1.137 232 T CB -0.725 68.240 68.868 0.163 0.000 0.860 232 T HN 0.518 nan 8.240 nan 0.000 0.468 233 Y N 1.199 121.470 120.300 -0.048 0.000 2.333 233 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 233 Y C 1.129 176.762 175.900 -0.446 0.000 1.144 233 Y CA 0.691 58.625 58.100 -0.276 0.000 1.228 233 Y CB -0.145 38.061 38.460 -0.423 0.000 0.985 233 Y HN 0.298 nan 8.280 nan 0.000 0.542 234 Y N -1.191 119.252 120.300 0.238 0.000 2.584 234 Y HA 0.172 4.722 4.550 0.000 0.000 0.254 234 Y C 1.521 177.536 175.900 0.193 0.000 1.177 234 Y CA -0.383 57.867 58.100 0.249 0.000 1.216 234 Y CB -0.206 38.415 38.460 0.270 0.000 1.172 234 Y HN 0.017 nan 8.280 nan 0.000 0.529 235 L N -0.360 120.931 121.223 0.113 0.000 2.042 235 L HA -0.249 4.091 4.340 0.000 0.000 0.210 235 L C 1.646 178.390 176.870 -0.209 0.000 1.076 235 L CA 1.439 56.195 54.840 -0.141 0.000 0.749 235 L CB -0.204 41.795 42.059 -0.099 0.000 0.893 235 L HN 0.183 nan 8.230 nan 0.000 0.432 236 D N -1.007 119.428 120.400 0.058 0.000 2.117 236 D HA -0.229 4.412 4.640 0.000 0.000 0.197 236 D C 1.679 178.099 176.300 0.200 0.000 0.987 236 D CA 1.038 55.129 54.000 0.151 0.000 0.829 236 D CB -0.254 40.626 40.800 0.133 0.000 0.961 236 D HN 0.403 nan 8.370 nan 0.000 0.460 237 W N 1.474 122.843 121.300 0.116 0.000 2.355 237 W HA -0.084 4.576 4.660 0.000 0.000 0.309 237 W C 2.058 178.686 176.519 0.182 0.000 1.206 237 W CA 1.137 58.590 57.345 0.182 0.000 1.284 237 W CB -0.406 29.255 29.460 0.335 0.000 1.145 237 W HN -0.130 nan 8.180 nan 0.000 0.502 238 I N -0.075 120.602 120.570 0.178 0.000 2.208 238 I HA -0.368 3.802 4.170 0.000 0.000 0.245 238 I C 2.208 178.208 176.117 -0.194 0.000 1.097 238 I CA 1.368 62.608 61.300 -0.102 0.000 1.363 238 I CB -0.819 37.154 38.000 -0.045 0.000 1.051 238 I HN 0.031 nan 8.210 nan 0.000 0.413 239 H N -0.828 118.198 119.070 -0.074 0.000 2.545 239 H HA -0.130 4.426 4.556 0.000 0.000 0.282 239 H C 1.974 177.159 175.328 -0.239 0.000 1.020 239 H CA 0.950 56.915 56.048 -0.139 0.000 1.243 239 H CB -0.534 29.190 29.762 -0.064 0.000 1.377 239 H HN 0.426 nan 8.280 nan 0.000 0.581 240 H N -0.506 118.381 119.070 -0.306 0.000 2.529 240 H HA -0.076 4.480 4.556 0.000 0.000 0.277 240 H C 0.669 175.474 175.328 -0.872 0.000 0.999 240 H CA 0.956 56.663 56.048 -0.568 0.000 1.256 240 H CB 0.411 29.746 29.762 -0.711 0.000 1.402 240 H HN 0.323 nan 8.280 nan 0.000 0.566 241 Y N -1.012 119.044 120.300 -0.407 0.000 2.664 241 Y HA 0.168 4.718 4.550 0.000 0.000 0.278 241 Y C 0.924 176.293 175.900 -0.884 0.000 1.130 241 Y CA -0.064 57.675 58.100 -0.602 0.000 1.260 241 Y CB 0.716 38.689 38.460 -0.811 0.000 1.369 241 Y HN -0.177 nan 8.280 nan 0.000 0.499 242 V N 3.604 123.066 119.914 -0.753 0.000 2.407 242 V HA 0.315 4.435 4.120 0.000 0.000 0.278 242 V C -2.319 173.537 176.094 -0.395 0.000 1.037 242 V CA -2.136 59.632 62.300 -0.886 0.000 0.900 242 V CB 0.900 32.257 31.823 -0.777 0.000 0.983 242 V HN -0.047 nan 8.190 nan 0.000 0.459 243 P HA 0.219 nan 4.420 nan 0.000 0.274 243 P C -0.184 177.130 177.300 0.024 0.000 1.231 243 P CA -0.531 62.510 63.100 -0.099 0.000 0.790 243 P CB 0.713 32.410 31.700 -0.006 0.000 0.951 244 K N 0.000 120.396 120.400 -0.007 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.292 56.287 0.009 0.000 0.838 244 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543