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 2onb_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMXAWNPR DLPLMALPPX HALXQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.320 177.300 0.033 0.000 1.155 26 P CA 0.000 63.114 63.100 0.023 0.000 0.800 26 P CB 0.000 31.712 31.700 0.020 0.000 0.726 27 P HA 0.305 nan 4.420 nan 0.000 0.273 27 P C -0.767 176.586 177.300 0.088 0.000 1.250 27 P CA 0.086 63.221 63.100 0.059 0.000 0.793 27 P CB 1.111 32.834 31.700 0.039 0.000 1.011 28 H N -1.129 117.962 119.070 0.035 0.000 2.492 28 H HA 0.320 4.875 4.556 -0.001 0.000 0.345 28 H C 1.233 176.628 175.328 0.112 0.000 1.136 28 H CA 0.099 56.176 56.048 0.049 0.000 1.202 28 H CB 2.067 31.819 29.762 -0.017 0.000 1.524 28 H HN 0.629 nan 8.280 nan 0.000 0.506 29 G N 2.659 111.749 108.800 0.483 0.000 2.408 29 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 29 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 29 G C 1.268 176.614 174.900 0.743 0.000 1.150 29 G CA 0.597 46.041 45.100 0.574 0.000 0.776 29 G HN 0.710 nan 8.290 nan 0.000 0.542 30 E N -0.016 120.666 120.200 0.803 0.000 2.150 30 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 30 E C 2.375 179.126 176.600 0.252 0.000 0.985 30 E CA 0.227 56.896 56.400 0.447 0.000 0.814 30 E CB -0.200 29.509 29.700 0.014 0.000 0.752 30 E HN 0.430 nan 8.360 nan 0.000 0.466 31 L N 0.657 121.960 121.223 0.133 0.000 2.349 31 L HA -0.238 4.101 4.340 -0.001 0.000 0.220 31 L C 2.381 179.310 176.870 0.097 0.000 1.130 31 L CA 1.070 55.953 54.840 0.071 0.000 0.791 31 L CB -0.333 41.755 42.059 0.049 0.000 0.918 31 L HN 0.274 nan 8.230 nan 0.000 0.444 32 Q N -1.186 118.704 119.800 0.150 0.000 2.049 32 Q HA -0.222 4.117 4.340 -0.001 0.000 0.198 32 Q C 2.080 178.177 176.000 0.161 0.000 0.971 32 Q CA 1.662 57.523 55.803 0.097 0.000 0.833 32 Q CB -0.290 28.454 28.738 0.010 0.000 0.896 32 Q HN 0.503 nan 8.270 nan 0.000 0.434 33 Y N 1.634 122.048 120.300 0.189 0.000 2.145 33 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 33 Y C 1.908 177.870 175.900 0.105 0.000 1.145 33 Y CA 1.294 59.503 58.100 0.182 0.000 1.148 33 Y CB -0.103 38.510 38.460 0.255 0.000 0.981 33 Y HN -0.018 nan 8.280 nan 0.000 0.507 34 L N -0.189 121.066 121.223 0.054 0.000 1.989 34 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 34 L C 2.778 179.587 176.870 -0.102 0.000 1.071 34 L CA 1.503 56.302 54.840 -0.069 0.000 0.749 34 L CB -1.355 40.716 42.059 0.021 0.000 0.890 34 L HN 0.427 nan 8.230 nan 0.000 0.431 35 G N -1.086 107.692 108.800 -0.037 0.000 2.432 35 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 35 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 35 G C 1.525 176.404 174.900 -0.035 0.000 1.135 35 G CA 0.411 45.494 45.100 -0.029 0.000 0.767 35 G HN 0.426 nan 8.290 nan 0.000 0.550 36 Q N -0.475 119.282 119.800 -0.071 0.000 2.123 36 Q HA 0.041 4.380 4.340 -0.001 0.000 0.199 36 Q C 2.557 178.511 176.000 -0.078 0.000 0.966 36 Q CA 0.502 56.270 55.803 -0.059 0.000 0.845 36 Q CB -0.074 28.621 28.738 -0.071 0.000 0.907 36 Q HN 0.363 nan 8.270 nan 0.000 0.439 37 I N 0.915 121.355 120.570 -0.216 0.000 2.226 37 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 37 I C 2.427 178.489 176.117 -0.091 0.000 1.100 37 I CA 1.547 62.723 61.300 -0.207 0.000 1.374 37 I CB -1.022 36.787 38.000 -0.319 0.000 1.057 37 I HN 0.356 nan 8.210 nan 0.000 0.413 38 Q N 0.081 119.843 119.800 -0.065 0.000 2.124 38 Q HA -0.280 4.059 4.340 -0.001 0.000 0.202 38 Q C 2.329 178.327 176.000 -0.004 0.000 0.977 38 Q CA 1.813 57.599 55.803 -0.029 0.000 0.850 38 Q CB -0.175 28.553 28.738 -0.016 0.000 0.901 38 Q HN 0.573 nan 8.270 nan 0.000 0.429 39 H N -0.216 118.817 119.070 -0.062 0.000 2.389 39 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 39 H C 1.666 176.970 175.328 -0.041 0.000 1.081 39 H CA 1.787 57.806 56.048 -0.048 0.000 1.345 39 H CB 0.073 29.805 29.762 -0.050 0.000 1.393 39 H HN 0.260 nan 8.280 nan 0.000 0.520 40 I N 0.709 121.234 120.570 -0.075 0.000 2.202 40 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 40 I C 0.860 176.906 176.117 -0.117 0.000 1.091 40 I CA 0.711 61.949 61.300 -0.104 0.000 1.368 40 I CB -0.997 36.980 38.000 -0.037 0.000 1.058 40 I HN 0.211 nan 8.210 nan 0.000 0.410 41 L N 2.184 123.357 121.223 -0.083 0.000 2.583 41 L HA 0.116 4.455 4.340 -0.001 0.000 0.280 41 L C 1.070 177.889 176.870 -0.085 0.000 1.261 41 L CA 0.181 54.983 54.840 -0.064 0.000 1.164 41 L CB -1.426 40.608 42.059 -0.041 0.000 1.402 41 L HN 0.414 nan 8.230 nan 0.000 0.443 45 V N 0.359 120.247 119.914 -0.044 0.000 2.667 45 V HA 0.868 4.988 4.120 -0.001 0.000 0.308 45 V C 0.996 177.069 176.094 -0.036 0.000 1.048 45 V CA -0.481 61.798 62.300 -0.036 0.000 0.928 45 V CB 1.371 33.178 31.823 -0.027 0.000 1.004 45 V HN 1.302 nan 8.190 nan 0.000 0.444 46 R N 2.525 123.004 120.500 -0.035 0.000 2.537 46 R HA 0.635 4.975 4.340 -0.001 0.000 0.280 46 R C -0.093 176.180 176.300 -0.044 0.000 1.058 46 R CA -0.162 55.915 56.100 -0.037 0.000 1.057 46 R CB 0.059 nan 30.300 nan 0.000 0.973 46 R HN 0.848 nan 8.270 nan 0.000 0.438 47 K N 2.027 122.392 120.400 -0.058 0.000 2.575 47 K HA 0.232 4.552 4.320 -0.001 0.000 0.255 47 K C -1.785 174.765 176.600 -0.084 0.000 0.953 47 K CA -0.696 55.549 56.287 -0.069 0.000 0.840 47 K CB 1.695 34.148 32.500 -0.077 0.000 1.303 47 K HN 0.682 nan 8.250 nan 0.000 0.438 48 D N 2.613 122.975 120.400 -0.064 0.000 2.264 48 D HA 0.139 4.779 4.640 -0.001 0.000 0.249 48 D C -0.246 176.014 176.300 -0.066 0.000 1.070 48 D CA 0.221 54.190 54.000 -0.052 0.000 0.912 48 D CB 1.461 42.245 40.800 -0.026 0.000 1.193 48 D HN 0.594 nan 8.370 nan 0.000 0.427 49 D N -1.204 119.166 120.400 -0.049 0.000 2.564 49 D HA 0.213 4.852 4.640 -0.001 0.000 0.273 49 D C 1.131 177.431 176.300 0.000 0.000 1.192 49 D CA -0.766 53.206 54.000 -0.047 0.000 1.080 49 D CB 0.978 41.759 40.800 -0.032 0.000 1.160 49 D HN 0.185 nan 8.370 nan 0.000 0.607 50 R N -1.187 119.322 120.500 0.015 0.000 2.133 50 R HA -0.214 4.126 4.340 -0.001 0.000 0.247 50 R C 1.728 178.043 176.300 0.026 0.000 1.151 50 R CA 2.425 58.539 56.100 0.025 0.000 0.971 50 R CB -0.684 29.638 30.300 0.038 0.000 0.866 50 R HN 0.719 nan 8.270 nan 0.000 0.447 51 T N -4.589 109.987 114.554 0.036 0.000 3.035 51 T HA 0.213 4.562 4.350 -0.001 0.000 0.259 51 T C 1.438 176.152 174.700 0.023 0.000 1.078 51 T CA 0.783 62.900 62.100 0.027 0.000 1.132 51 T CB 0.527 69.410 68.868 0.025 0.000 0.900 51 T HN 0.470 nan 8.240 nan 0.000 0.480 52 G N 0.621 109.438 108.800 0.028 0.000 2.201 52 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.212 52 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.212 52 G C 0.229 175.147 174.900 0.030 0.000 0.994 52 G CA -0.025 45.087 45.100 0.018 0.000 0.644 52 G HN 0.736 nan 8.290 nan 0.000 0.508 53 T N 1.495 116.086 114.554 0.062 0.000 2.932 53 T HA 0.479 4.828 4.350 -0.001 0.000 0.312 53 T C 1.144 175.898 174.700 0.090 0.000 1.071 53 T CA 0.580 62.736 62.100 0.093 0.000 1.128 53 T CB 1.391 70.353 68.868 0.157 0.000 0.984 53 T HN 1.090 nan 8.240 nan 0.000 0.549 54 G N 1.188 110.028 108.800 0.066 0.000 2.476 54 G HA2 0.542 4.502 3.960 -0.001 0.000 0.269 54 G HA3 0.542 4.502 3.960 -0.001 0.000 0.269 54 G C -0.060 174.830 174.900 -0.017 0.000 1.195 54 G CA -0.418 44.691 45.100 0.014 0.000 0.843 54 G HN 0.946 nan 8.290 nan 0.000 0.545 55 T N -1.416 113.078 114.554 -0.099 0.000 2.853 55 T HA 0.557 4.907 4.350 -0.001 0.000 0.311 55 T C -0.859 173.785 174.700 -0.094 0.000 1.307 55 T CA -0.893 61.105 62.100 -0.170 0.000 1.019 55 T CB 1.236 69.861 68.868 -0.404 0.000 1.264 55 T HN 0.372 nan 8.240 nan 0.000 0.497 56 L N 2.484 123.670 121.223 -0.062 0.000 2.272 56 L HA 0.688 5.027 4.340 -0.001 0.000 0.289 56 L C 0.243 177.104 176.870 -0.014 0.000 1.032 56 L CA -0.712 54.106 54.840 -0.036 0.000 0.810 56 L CB 1.598 43.640 42.059 -0.030 0.000 1.205 56 L HN 0.886 nan 8.230 nan 0.000 0.422 57 S N 3.096 118.792 115.700 -0.007 0.000 2.536 57 S HA 0.813 5.282 4.470 -0.001 0.000 0.298 57 S C -0.939 173.689 174.600 0.046 0.000 1.083 57 S CA -0.508 57.713 58.200 0.036 0.000 0.995 57 S CB 2.039 65.260 63.200 0.034 0.000 1.058 57 S HN 0.260 nan 8.310 nan 0.000 0.488 58 V N 3.945 123.913 119.914 0.090 0.000 2.876 58 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 58 V C -1.148 175.070 176.094 0.205 0.000 1.085 58 V CA -0.834 61.545 62.300 0.130 0.000 0.945 58 V CB 1.984 33.897 31.823 0.150 0.000 1.017 58 V HN 0.915 nan 8.190 nan 0.000 0.428 59 F N 2.974 122.937 119.950 0.021 0.000 2.426 59 F HA 0.714 5.240 4.527 -0.001 0.000 0.348 59 F C 0.484 176.282 175.800 -0.003 0.000 1.124 59 F CA 0.429 58.433 58.000 0.006 0.000 1.008 59 F CB 1.385 40.391 39.000 0.009 0.000 1.139 59 F HN 0.806 nan 8.300 nan 0.000 0.452 60 G N 7.209 115.740 108.800 -0.448 0.000 3.391 60 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.683 60 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.683 60 G C -1.374 173.383 174.900 -0.239 0.000 1.071 60 G CA -0.565 44.270 45.100 -0.442 0.000 0.904 60 G HN 0.707 nan 8.290 nan 0.000 0.452 61 M N 1.536 120.993 119.600 -0.238 0.000 2.520 61 M HA 0.613 5.092 4.480 -0.001 0.000 0.280 61 M C -0.526 175.652 176.300 -0.202 0.000 1.232 61 M CA -0.771 54.411 55.300 -0.195 0.000 0.892 61 M CB 2.885 35.385 32.600 -0.168 0.000 1.728 61 M HN 0.676 nan 8.290 nan 0.000 0.475 62 Q N 1.098 120.795 119.800 -0.172 0.000 2.391 62 Q HA 0.868 5.207 4.340 -0.001 0.000 0.279 62 Q C -2.251 173.659 176.000 -0.150 0.000 1.028 62 Q CA -0.563 55.140 55.803 -0.166 0.000 0.836 62 Q CB 3.317 31.960 28.738 -0.158 0.000 1.414 62 Q HN 0.895 nan 8.270 nan 0.000 0.397 63 A N 2.738 125.464 122.820 -0.156 0.000 2.547 63 A HA 0.699 5.019 4.320 -0.001 0.000 0.297 63 A C -1.801 175.597 177.584 -0.311 0.000 1.056 63 A CA -0.656 51.253 52.037 -0.213 0.000 0.688 63 A CB 1.953 20.867 19.000 -0.143 0.000 1.282 63 A HN 0.692 nan 8.150 nan 0.000 0.400 64 R N 1.385 121.646 120.500 -0.398 0.000 2.445 64 R HA 0.645 4.985 4.340 -0.001 0.000 0.308 64 R C -1.969 174.064 176.300 -0.445 0.000 0.961 64 R CA -0.340 55.562 56.100 -0.330 0.000 0.862 64 R CB 0.910 31.089 30.300 -0.201 0.000 1.144 64 R HN 0.689 nan 8.270 nan 0.000 0.447 65 Y N 1.502 121.817 120.300 0.024 0.000 2.331 65 Y HA 0.225 4.774 4.550 -0.001 0.000 0.334 65 Y C 0.319 176.236 175.900 0.028 0.000 0.960 65 Y CA -0.415 57.717 58.100 0.053 0.000 1.130 65 Y CB 2.299 40.800 38.460 0.068 0.000 1.164 65 Y HN 0.530 nan 8.280 nan 0.000 0.458 66 S N 3.572 119.365 115.700 0.156 0.000 2.549 66 S HA 0.263 4.733 4.470 -0.001 0.000 0.279 66 S C 0.496 175.148 174.600 0.088 0.000 1.321 66 S CA -0.250 58.012 58.200 0.103 0.000 1.054 66 S CB 0.258 63.512 63.200 0.090 0.000 0.899 66 S HN 0.760 nan 8.310 nan 0.000 0.497 67 L N 4.566 125.845 121.223 0.095 0.000 2.808 67 L HA 0.296 4.636 4.340 -0.001 0.000 0.246 67 L C 0.584 177.529 176.870 0.125 0.000 1.153 67 L CA -0.108 54.812 54.840 0.133 0.000 0.956 67 L CB -0.011 42.116 42.059 0.114 0.000 1.270 67 L HN 0.498 nan 8.230 nan 0.000 0.528 68 R N 1.487 122.042 120.500 0.091 0.000 2.272 68 R HA 0.123 4.462 4.340 -0.001 0.000 0.334 68 R C -0.477 175.886 176.300 0.106 0.000 1.117 68 R CA -0.320 55.827 56.100 0.079 0.000 0.966 68 R CB 0.114 30.448 30.300 0.057 0.000 1.049 68 R HN 0.054 nan 8.270 nan 0.000 0.477 69 D N 1.710 122.190 120.400 0.134 0.000 2.870 69 D HA -0.192 4.448 4.640 -0.001 0.000 0.228 69 D C -0.478 175.909 176.300 0.144 0.000 1.147 69 D CA 1.824 55.904 54.000 0.134 0.000 0.757 69 D CB -0.809 40.046 40.800 0.091 0.000 1.091 69 D HN 0.856 nan 8.370 nan 0.000 0.429 70 E N -1.430 118.882 120.200 0.186 0.000 2.401 70 E HA 0.481 4.830 4.350 -0.001 0.000 0.283 70 E C -1.454 175.222 176.600 0.126 0.000 1.053 70 E CA -1.006 55.484 56.400 0.151 0.000 0.842 70 E CB 0.927 30.718 29.700 0.152 0.000 1.222 70 E HN -0.042 nan 8.360 nan 0.000 0.429 71 F N 3.104 122.952 119.950 -0.170 0.000 2.467 71 F HA 0.457 4.983 4.527 -0.001 0.000 0.336 71 F C -2.098 173.340 175.800 -0.603 0.000 1.123 71 F CA -2.577 55.205 58.000 -0.363 0.000 0.964 71 F CB 2.107 40.795 39.000 -0.520 0.000 1.136 71 F HN 0.262 nan 8.300 nan 0.000 0.447 72 P HA -0.004 nan 4.420 nan 0.000 0.237 72 P C -0.643 176.087 177.300 -0.951 0.000 1.701 72 P CA 0.180 62.277 63.100 -1.672 0.000 0.955 72 P CB -0.029 30.881 31.700 -1.316 0.000 1.937 73 L N 2.472 123.461 121.223 -0.390 0.000 2.270 73 L HA 0.214 4.554 4.340 -0.001 0.000 0.286 73 L C 0.375 177.426 176.870 0.302 0.000 1.059 73 L CA -0.731 54.065 54.840 -0.072 0.000 0.839 73 L CB 0.132 42.011 42.059 -0.300 0.000 1.221 73 L HN 0.071 nan 8.230 nan 0.000 0.431 74 L N 4.026 125.403 121.223 0.258 0.000 2.628 74 L HA -0.072 4.267 4.340 -0.001 0.000 0.292 74 L C 1.449 178.558 176.870 0.398 0.000 1.250 74 L CA 0.857 55.894 54.840 0.328 0.000 0.892 74 L CB 0.129 42.250 42.059 0.103 0.000 1.138 74 L HN 0.808 nan 8.230 nan 0.000 0.502 75 T N -4.117 110.613 114.554 0.293 0.000 3.023 75 T HA -0.066 4.283 4.350 -0.001 0.000 0.249 75 T C 1.516 176.340 174.700 0.206 0.000 1.050 75 T CA 0.435 62.681 62.100 0.243 0.000 1.088 75 T CB -0.154 68.811 68.868 0.163 0.000 0.946 75 T HN 0.730 nan 8.240 nan 0.000 0.480 76 T N 0.605 115.235 114.554 0.126 0.000 3.139 76 T HA 0.102 4.452 4.350 -0.001 0.000 0.267 76 T C 0.381 175.111 174.700 0.051 0.000 1.164 76 T CA 0.294 62.399 62.100 0.009 0.000 1.075 76 T CB -0.795 68.057 68.868 -0.027 0.000 0.904 76 T HN 0.882 nan 8.240 nan 0.000 0.540 77 K N -0.515 119.967 120.400 0.136 0.000 2.639 77 K HA 0.327 4.646 4.320 -0.001 0.000 0.279 77 K C -1.415 175.281 176.600 0.160 0.000 0.976 77 K CA -1.146 55.220 56.287 0.132 0.000 0.861 77 K CB 1.153 33.719 32.500 0.110 0.000 1.436 77 K HN -0.008 nan 8.250 nan 0.000 0.400 78 R N 2.637 123.218 120.500 0.135 0.000 2.248 78 R HA 0.243 4.583 4.340 -0.001 0.000 0.328 78 R C -0.865 175.601 176.300 0.277 0.000 1.067 78 R CA -0.452 55.759 56.100 0.184 0.000 0.924 78 R CB 0.700 31.064 30.300 0.106 0.000 1.013 78 R HN 0.447 nan 8.270 nan 0.000 0.454 79 V N 6.118 126.271 119.914 0.399 0.000 2.546 79 V HA 0.076 4.195 4.120 -0.001 0.000 0.284 79 V C 0.376 176.747 176.094 0.461 0.000 1.050 79 V CA -0.483 62.037 62.300 0.367 0.000 0.981 79 V CB 0.936 32.931 31.823 0.287 0.000 0.990 79 V HN 0.641 nan 8.190 nan 0.000 0.474 80 F N 5.736 125.844 119.950 0.264 0.000 2.651 80 F HA 0.056 4.582 4.527 -0.001 0.000 0.367 80 F C 1.117 177.056 175.800 0.232 0.000 1.225 80 F CA -1.000 57.144 58.000 0.241 0.000 1.310 80 F CB -0.577 38.545 39.000 0.203 0.000 1.724 80 F HN 0.812 nan 8.300 nan 0.000 0.662 81 W N 3.649 124.954 121.300 0.008 0.000 2.313 81 W HA -0.380 4.280 4.660 -0.001 0.000 0.293 81 W C 1.785 178.059 176.519 -0.408 0.000 1.216 81 W CA 2.449 59.656 57.345 -0.231 0.000 1.223 81 W CB -0.178 29.160 29.460 -0.204 0.000 1.138 81 W HN 0.403 nan 8.180 nan 0.000 0.535 82 K N 0.799 120.854 120.400 -0.575 0.000 2.032 82 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 82 K C 2.226 178.211 176.600 -1.024 0.000 1.048 82 K CA 2.076 57.907 56.287 -0.761 0.000 0.927 82 K CB -1.791 nan 32.500 nan 0.000 0.712 82 K HN 0.408 nan 8.250 nan 0.000 0.441 83 G N 0.408 108.234 108.800 -1.623 0.000 2.422 83 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 83 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 83 G C 1.839 176.523 174.900 -0.359 0.000 1.146 83 G CA 1.075 45.680 45.100 -0.826 0.000 0.769 83 G HN 0.340 nan 8.290 nan 0.000 0.547 84 V N 0.963 120.541 119.914 -0.560 0.000 2.220 84 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 84 V C 2.680 178.313 176.094 -0.769 0.000 1.049 84 V CA 1.915 63.713 62.300 -0.836 0.000 1.003 84 V CB -0.656 30.585 31.823 -0.971 0.000 0.634 84 V HN 0.391 nan 8.190 nan 0.000 0.444 85 L N 0.264 120.820 121.223 -1.112 0.000 1.989 85 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 85 L C 2.348 178.879 176.870 -0.564 0.000 1.071 85 L CA 2.338 56.576 54.840 -1.003 0.000 0.749 85 L CB -0.976 40.326 42.059 -1.260 0.000 0.890 85 L HN 0.337 nan 8.230 nan 0.000 0.431 86 E N -0.179 119.734 120.200 -0.478 0.000 2.110 86 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 86 E C 2.222 178.710 176.600 -0.186 0.000 0.988 86 E CA 1.502 57.733 56.400 -0.282 0.000 0.804 86 E CB -0.199 29.338 29.700 -0.272 0.000 0.745 86 E HN 0.687 nan 8.360 nan 0.000 0.458 87 E N -0.626 119.462 120.200 -0.187 0.000 2.152 87 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 87 E C 1.946 178.541 176.600 -0.008 0.000 0.983 87 E CA 0.530 56.878 56.400 -0.087 0.000 0.818 87 E CB -0.022 29.698 29.700 0.033 0.000 0.758 87 E HN 0.213 nan 8.360 nan 0.000 0.467 88 L N 1.001 122.191 121.223 -0.054 0.000 2.027 88 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 88 L C 2.204 179.107 176.870 0.054 0.000 1.074 88 L CA 1.442 56.294 54.840 0.021 0.000 0.745 88 L CB -0.454 41.504 42.059 -0.168 0.000 0.898 88 L HN 0.184 nan 8.230 nan 0.000 0.433 89 L N -2.037 119.171 121.223 -0.026 0.000 2.127 89 L HA -0.263 4.076 4.340 -0.001 0.000 0.211 89 L C 2.362 179.290 176.870 0.097 0.000 1.089 89 L CA 1.566 56.434 54.840 0.046 0.000 0.757 89 L CB -0.758 41.315 42.059 0.023 0.000 0.899 89 L HN 0.506 nan 8.230 nan 0.000 0.434 90 W N 0.413 121.631 121.300 -0.137 0.000 2.379 90 W HA -0.188 4.471 4.660 -0.001 0.000 0.307 90 W C 2.248 178.661 176.519 -0.176 0.000 1.200 90 W CA 1.163 58.388 57.345 -0.200 0.000 1.297 90 W CB -0.386 28.856 29.460 -0.363 0.000 1.140 90 W HN -0.028 nan 8.180 nan 0.000 0.507 91 F N 0.382 120.221 119.950 -0.185 0.000 2.146 91 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 91 F C 2.293 177.974 175.800 -0.198 0.000 1.096 91 F CA 1.442 59.178 58.000 -0.440 0.000 1.275 91 F CB -1.184 37.447 39.000 -0.615 0.000 1.008 91 F HN -0.192 nan 8.300 nan 0.000 0.480 92 I N 0.317 121.011 120.570 0.207 0.000 2.454 92 I HA -0.277 3.892 4.170 -0.001 0.000 0.254 92 I C 2.456 178.644 176.117 0.119 0.000 1.156 92 I CA 1.532 62.980 61.300 0.247 0.000 1.433 92 I CB -0.773 37.371 38.000 0.240 0.000 1.082 92 I HN 0.148 nan 8.210 nan 0.000 0.432 93 K N 0.834 121.253 120.400 0.032 0.000 2.525 93 K HA 0.191 4.510 4.320 -0.001 0.000 0.192 93 K C 1.675 178.256 176.600 -0.033 0.000 1.029 93 K CA 0.800 57.093 56.287 0.010 0.000 1.029 93 K CB -1.167 nan 32.500 nan 0.000 0.814 93 K HN 0.581 nan 8.250 nan 0.000 0.503 94 G N -0.003 108.744 108.800 -0.088 0.000 2.186 94 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.266 94 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.266 94 G C 0.548 175.382 174.900 -0.111 0.000 0.982 94 G CA 0.825 45.871 45.100 -0.089 0.000 0.670 94 G HN 1.086 nan 8.290 nan 0.000 0.533 95 S N 0.096 115.618 115.700 -0.296 0.000 2.533 95 S HA 0.475 4.945 4.470 -0.001 0.000 0.282 95 S C 1.565 175.877 174.600 -0.480 0.000 1.304 95 S CA 1.058 59.094 58.200 -0.272 0.000 1.063 95 S CB 0.760 63.829 63.200 -0.218 0.000 0.881 95 S HN 1.167 nan 8.310 nan 0.000 0.493 96 T N 1.636 116.151 114.554 -0.065 0.000 3.129 96 T HA 0.231 4.580 4.350 -0.001 0.000 0.267 96 T C 0.247 175.099 174.700 0.254 0.000 1.018 96 T CA -0.453 61.634 62.100 -0.022 0.000 0.903 96 T CB -0.693 68.094 68.868 -0.135 0.000 1.067 96 T HN 0.648 nan 8.240 nan 0.000 0.549 97 N N 0.705 119.633 118.700 0.381 0.000 2.415 97 N HA 0.455 5.194 4.740 -0.001 0.000 0.246 97 N C 1.476 177.234 175.510 0.413 0.000 1.078 97 N CA -0.097 53.170 53.050 0.362 0.000 0.942 97 N CB 0.804 39.461 38.487 0.283 0.000 1.140 97 N HN 0.291 nan 8.380 nan 0.000 0.501 98 A N 3.781 126.729 122.820 0.213 0.000 1.978 98 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 98 A C 2.305 179.790 177.584 -0.165 0.000 1.170 98 A CA 2.061 54.064 52.037 -0.057 0.000 0.636 98 A CB -0.652 18.324 19.000 -0.040 0.000 0.810 98 A HN 0.778 nan 8.150 nan 0.000 0.448 99 K N 0.163 120.541 120.400 -0.036 0.000 2.148 99 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 99 K C 1.675 178.233 176.600 -0.070 0.000 1.050 99 K CA 1.580 57.837 56.287 -0.051 0.000 0.942 99 K CB -0.754 nan 32.500 nan 0.000 0.724 99 K HN 0.736 nan 8.250 nan 0.000 0.446 100 E N -0.626 119.575 120.200 0.001 0.000 2.338 100 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 100 E C 1.776 178.271 176.600 -0.175 0.000 1.007 100 E CA 0.904 57.326 56.400 0.037 0.000 0.849 100 E CB 0.036 29.908 29.700 0.285 0.000 0.774 100 E HN 0.403 nan 8.360 nan 0.000 0.506 101 L N -0.116 120.786 121.223 -0.535 0.000 2.286 101 L HA -0.023 4.316 4.340 -0.001 0.000 0.203 101 L C 2.232 178.854 176.870 -0.413 0.000 1.068 101 L CA 1.269 55.655 54.840 -0.757 0.000 0.811 101 L CB -0.236 40.924 42.059 -1.499 0.000 0.989 101 L HN -0.005 nan 8.230 nan 0.000 0.467 102 S N -1.073 114.425 115.700 -0.337 0.000 2.419 102 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 102 S C 1.997 176.518 174.600 -0.131 0.000 1.016 102 S CA 1.270 59.348 58.200 -0.204 0.000 0.974 102 S CB -1.072 62.031 63.200 -0.162 0.000 0.786 102 S HN 0.620 nan 8.310 nan 0.000 0.492 103 S N 1.542 117.172 115.700 -0.117 0.000 2.461 103 S HA 0.154 4.623 4.470 -0.001 0.000 0.228 103 S C 1.912 176.475 174.600 -0.062 0.000 1.005 103 S CA 0.750 58.909 58.200 -0.068 0.000 0.942 103 S CB -0.761 62.413 63.200 -0.043 0.000 0.776 103 S HN 0.797 nan 8.310 nan 0.000 0.514 104 K N 1.293 121.638 120.400 -0.092 0.000 2.439 104 K HA 0.431 4.750 4.320 -0.001 0.000 0.197 104 K C 1.434 177.995 176.600 -0.064 0.000 1.041 104 K CA 0.800 57.041 56.287 -0.076 0.000 0.970 104 K CB -1.516 nan 32.500 nan 0.000 0.773 104 K HN 1.430 nan 8.250 nan 0.000 0.479 105 G N -1.007 107.756 108.800 -0.061 0.000 2.141 105 G HA2 0.012 3.971 3.960 -0.001 0.000 0.195 105 G HA3 0.012 3.971 3.960 -0.001 0.000 0.195 105 G C 0.031 174.936 174.900 0.008 0.000 1.012 105 G CA 0.369 45.457 45.100 -0.020 0.000 0.696 105 G HN 1.664 nan 8.290 nan 0.000 0.508 106 V N -4.173 115.710 119.914 -0.052 0.000 2.817 106 V HA 0.992 5.111 4.120 -0.001 0.000 0.303 106 V C -0.548 175.473 176.094 -0.122 0.000 1.151 106 V CA -1.062 61.222 62.300 -0.025 0.000 0.929 106 V CB 2.118 33.898 31.823 -0.072 0.000 1.030 106 V HN 0.480 nan 8.190 nan 0.000 0.427 130 D N 1.786 122.244 120.400 0.097 0.000 2.412 130 D HA 0.394 5.034 4.640 -0.001 0.000 0.257 130 D C 1.078 177.450 176.300 0.120 0.000 1.217 130 D CA 0.656 54.743 54.000 0.146 0.000 0.897 130 D CB 1.108 41.999 40.800 0.152 0.000 1.132 130 D HN 0.622 nan 8.370 nan 0.000 0.493 131 L N 2.992 124.286 121.223 0.120 0.000 2.872 131 L HA 0.519 4.859 4.340 -0.001 0.000 0.245 131 L C 1.364 178.224 176.870 -0.017 0.000 1.211 131 L CA 0.390 55.274 54.840 0.074 0.000 1.013 131 L CB -0.894 nan 42.059 nan 0.000 1.326 131 L HN 0.763 nan 8.230 nan 0.000 0.525 132 G N -0.103 108.656 108.800 -0.069 0.000 2.806 132 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.236 132 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.236 132 G C -2.104 172.327 174.900 -0.782 0.000 1.387 132 G CA -0.007 44.908 45.100 -0.307 0.000 0.884 132 G HN 0.692 nan 8.290 nan 0.000 0.560 133 P HA 0.321 nan 4.420 nan 0.000 0.256 133 P C 0.988 178.147 177.300 -0.234 0.000 1.688 133 P CA 0.438 63.078 63.100 -0.767 0.000 1.162 133 P CB -0.028 31.305 31.700 -0.612 0.000 1.870 134 V N 0.966 120.787 119.914 -0.154 0.000 3.894 134 V HA 0.145 4.265 4.120 -0.001 0.000 0.268 134 V C 2.218 178.324 176.094 0.020 0.000 0.956 134 V CA 0.592 62.902 62.300 0.017 0.000 0.843 134 V CB -1.780 30.130 31.823 0.146 0.000 1.198 134 V HN 0.304 nan 8.190 nan 0.000 0.393 135 Y N -0.218 120.083 120.300 0.000 0.000 2.128 135 Y HA 0.033 4.583 4.550 -0.001 0.000 0.284 135 Y C 2.748 178.360 175.900 -0.480 0.000 1.154 135 Y CA 2.590 60.391 58.100 -0.498 0.000 1.149 135 Y CB -1.678 nan 38.460 nan 0.000 0.976 135 Y HN 0.943 nan 8.280 nan 0.000 0.505 136 G N -1.063 107.665 108.800 -0.120 0.000 2.476 136 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 136 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 136 G C 1.773 176.642 174.900 -0.052 0.000 1.164 136 G CA 1.206 46.222 45.100 -0.139 0.000 0.768 136 G HN 0.727 nan 8.290 nan 0.000 0.560 137 F N 1.123 120.991 119.950 -0.137 0.000 2.333 137 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 137 F C 2.869 178.694 175.800 0.043 0.000 1.083 137 F CA 1.647 59.624 58.000 -0.038 0.000 1.395 137 F CB 0.144 39.043 39.000 -0.168 0.000 1.056 137 F HN 0.204 nan 8.300 nan 0.000 0.529 138 Q N -1.672 118.226 119.800 0.164 0.000 2.204 138 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 138 Q C 1.832 177.998 176.000 0.278 0.000 0.946 138 Q CA 1.205 57.155 55.803 0.244 0.000 0.859 138 Q CB -0.369 28.541 28.738 0.287 0.000 0.946 138 Q HN 0.413 nan 8.270 nan 0.000 0.474 139 W N 0.649 121.920 121.300 -0.047 0.000 2.465 139 W HA -0.057 4.603 4.660 -0.001 0.000 0.268 139 W C 1.586 178.024 176.519 -0.134 0.000 1.242 139 W CA 0.717 58.022 57.345 -0.067 0.000 1.248 139 W CB 0.143 29.568 29.460 -0.059 0.000 1.118 139 W HN 0.097 nan 8.180 nan 0.000 0.587 140 R N -1.946 118.505 120.500 -0.082 0.000 2.369 140 R HA 0.106 4.445 4.340 -0.001 0.000 0.210 140 R C 0.024 175.900 176.300 -0.707 0.000 0.881 140 R CA 0.589 56.428 56.100 -0.435 0.000 1.031 140 R CB -0.357 29.543 30.300 -0.668 0.000 1.184 140 R HN 0.193 nan 8.270 nan 0.000 0.581 141 H N -0.204 118.738 119.070 -0.214 0.000 2.535 141 H HA 0.175 4.730 4.556 -0.001 0.000 0.232 141 H C -0.837 174.408 175.328 -0.138 0.000 1.405 141 H CA -1.050 54.795 56.048 -0.339 0.000 1.224 141 H CB -0.271 28.927 29.762 -0.940 0.000 1.763 141 H HN -0.107 nan 8.280 nan 0.000 0.529 142 F N 2.260 122.186 119.950 -0.040 0.000 2.506 142 F HA 0.385 4.912 4.527 -0.001 0.000 0.369 142 F C 1.178 176.993 175.800 0.025 0.000 1.114 142 F CA 1.062 59.077 58.000 0.026 0.000 1.121 142 F CB -0.176 38.869 39.000 0.076 0.000 1.104 142 F HN 0.641 nan 8.300 nan 0.000 0.564 143 G N 3.706 112.425 108.800 -0.136 0.000 2.436 143 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.204 143 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.204 143 G C 0.376 175.266 174.900 -0.016 0.000 1.026 143 G CA -0.160 44.785 45.100 -0.259 0.000 0.658 143 G HN 1.207 nan 8.290 nan 0.000 0.499 144 A N 0.671 123.540 122.820 0.082 0.000 2.483 144 A HA 0.546 4.866 4.320 -0.001 0.000 0.238 144 A C 0.375 178.174 177.584 0.358 0.000 1.070 144 A CA 1.059 53.210 52.037 0.190 0.000 0.770 144 A CB 0.286 19.392 19.000 0.176 0.000 1.008 144 A HN 0.730 nan 8.150 nan 0.000 0.497 145 E N 0.626 121.012 120.200 0.310 0.000 2.259 145 E HA 0.286 4.635 4.350 -0.001 0.000 0.281 145 E C -1.265 175.552 176.600 0.362 0.000 1.027 145 E CA -0.376 56.186 56.400 0.269 0.000 0.838 145 E CB 0.453 30.243 29.700 0.149 0.000 1.066 145 E HN 0.554 nan 8.360 nan 0.000 0.401 146 Y N 4.364 124.637 120.300 -0.046 0.000 2.436 146 Y HA 0.295 4.844 4.550 -0.001 0.000 0.343 146 Y C 0.890 176.770 175.900 -0.033 0.000 1.008 146 Y CA 0.318 58.214 58.100 -0.340 0.000 1.241 146 Y CB 0.489 38.362 38.460 -0.978 0.000 1.153 146 Y HN 0.689 nan 8.280 nan 0.000 0.521 147 R N 3.529 123.839 120.500 -0.317 0.000 2.055 147 R HA 0.264 4.603 4.340 -0.001 0.000 0.221 147 R C -0.223 175.691 176.300 -0.644 0.000 1.154 147 R CA 1.875 57.775 56.100 -0.335 0.000 0.975 147 R CB -0.920 nan 30.300 nan 0.000 0.869 147 R HN 0.862 nan 8.270 nan 0.000 0.437 148 D N -4.072 115.840 120.400 -0.814 0.000 2.755 148 D HA 0.065 4.704 4.640 -0.001 0.000 0.277 148 D C 0.577 176.764 176.300 -0.188 0.000 1.261 148 D CA -0.082 53.548 54.000 -0.615 0.000 0.759 148 D CB 0.066 40.741 40.800 -0.208 0.000 1.279 148 D HN 0.170 nan 8.370 nan 0.000 0.420 149 M N -1.270 118.429 119.600 0.165 0.000 2.706 149 M HA 0.123 4.602 4.480 -0.001 0.000 0.251 149 M C 0.199 176.627 176.300 0.213 0.000 1.070 149 M CA 1.151 56.641 55.300 0.317 0.000 1.073 149 M CB -0.221 32.548 32.600 0.281 0.000 1.449 149 M HN 0.239 nan 8.290 nan 0.000 0.531 150 E N 0.590 120.856 120.200 0.110 0.000 2.434 150 E HA 0.255 4.605 4.350 -0.001 0.000 0.207 150 E C 0.374 176.972 176.600 -0.003 0.000 0.929 150 E CA 0.146 56.582 56.400 0.059 0.000 1.001 150 E CB 0.383 30.096 29.700 0.021 0.000 1.016 150 E HN 0.431 nan 8.360 nan 0.000 0.502 151 S N 1.478 117.139 115.700 -0.065 0.000 2.587 151 S HA 0.024 4.494 4.470 -0.001 0.000 0.260 151 S C 0.233 174.573 174.600 -0.433 0.000 1.353 151 S CA 0.009 58.035 58.200 -0.289 0.000 0.995 151 S CB 0.586 63.518 63.200 -0.447 0.000 0.912 151 S HN 0.128 nan 8.310 nan 0.000 0.568 152 D N -0.407 119.640 120.400 -0.588 0.000 2.256 152 D HA 0.279 4.918 4.640 -0.001 0.000 0.246 152 D C -1.199 174.676 176.300 -0.709 0.000 1.042 152 D CA -0.387 53.344 54.000 -0.447 0.000 0.841 152 D CB 0.788 41.463 40.800 -0.208 0.000 1.223 152 D HN 0.574 nan 8.370 nan 0.000 0.470 153 Y N 0.667 120.897 120.300 -0.116 0.000 2.738 153 Y HA 0.175 4.725 4.550 -0.001 0.000 0.249 153 Y C 0.758 176.529 175.900 -0.216 0.000 1.157 153 Y CA -0.647 57.287 58.100 -0.276 0.000 1.189 153 Y CB 0.484 38.514 38.460 -0.715 0.000 1.262 153 Y HN 0.138 nan 8.280 nan 0.000 0.554 154 S N 1.151 116.869 115.700 0.031 0.000 2.596 154 S HA 0.257 4.726 4.470 -0.001 0.000 0.298 154 S C 1.441 176.090 174.600 0.083 0.000 1.255 154 S CA 1.058 59.312 58.200 0.089 0.000 1.083 154 S CB 0.217 63.450 63.200 0.054 0.000 0.837 154 S HN 0.918 nan 8.310 nan 0.000 0.499 155 G N 2.871 111.744 108.800 0.122 0.000 2.189 155 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.267 155 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.267 155 G C -0.079 174.879 174.900 0.096 0.000 0.975 155 G CA 0.212 45.368 45.100 0.093 0.000 0.644 155 G HN 0.682 nan 8.290 nan 0.000 0.537 156 Q N 0.063 119.934 119.800 0.119 0.000 2.256 156 Q HA 0.516 4.855 4.340 -0.001 0.000 0.254 156 Q C 0.776 176.864 176.000 0.146 0.000 0.916 156 Q CA 0.189 56.055 55.803 0.105 0.000 0.932 156 Q CB 1.493 30.288 28.738 0.094 0.000 1.207 156 Q HN 1.561 nan 8.270 nan 0.000 0.426 157 G N 0.356 109.209 108.800 0.089 0.000 2.819 157 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.682 157 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.682 157 G C -0.537 174.409 174.900 0.076 0.000 1.481 157 G CA -0.903 44.236 45.100 0.064 0.000 0.904 157 G HN 0.487 nan 8.290 nan 0.000 0.563 158 V N 1.506 121.461 119.914 0.068 0.000 2.555 158 V HA 0.252 4.372 4.120 -0.001 0.000 0.286 158 V C 0.765 176.934 176.094 0.125 0.000 1.044 158 V CA 0.371 62.739 62.300 0.113 0.000 1.026 158 V CB 1.664 33.597 31.823 0.184 0.000 0.981 158 V HN 0.761 nan 8.190 nan 0.000 0.480 159 D N 4.387 124.828 120.400 0.068 0.000 2.522 159 D HA 0.135 4.774 4.640 -0.001 0.000 0.218 159 D C 1.291 177.607 176.300 0.027 0.000 1.149 159 D CA -0.012 53.998 54.000 0.017 0.000 0.981 159 D CB 0.740 41.537 40.800 -0.005 0.000 1.041 159 D HN 0.627 nan 8.370 nan 0.000 0.518 160 Q N 1.051 120.882 119.800 0.052 0.000 2.096 160 Q HA -0.237 4.102 4.340 -0.001 0.000 0.208 160 Q C 1.790 177.746 176.000 -0.073 0.000 0.993 160 Q CA 1.215 57.021 55.803 0.006 0.000 0.862 160 Q CB 0.024 28.742 28.738 -0.034 0.000 0.915 160 Q HN 0.417 nan 8.270 nan 0.000 0.416 161 L N 1.069 122.224 121.223 -0.113 0.000 1.970 161 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 161 L C 2.451 179.258 176.870 -0.104 0.000 1.071 161 L CA 2.203 56.947 54.840 -0.160 0.000 0.751 161 L CB -0.868 41.119 42.059 -0.119 0.000 0.889 161 L HN 0.155 nan 8.230 nan 0.000 0.432 162 Q N -0.150 119.618 119.800 -0.054 0.000 2.135 162 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 162 Q C 2.481 178.456 176.000 -0.042 0.000 0.981 162 Q CA 2.028 57.807 55.803 -0.039 0.000 0.856 162 Q CB -0.363 28.366 28.738 -0.015 0.000 0.902 162 Q HN 0.501 nan 8.270 nan 0.000 0.425 163 R N -1.100 119.383 120.500 -0.029 0.000 2.120 163 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 163 R C 1.962 178.241 176.300 -0.035 0.000 1.123 163 R CA 1.306 57.397 56.100 -0.015 0.000 0.975 163 R CB -0.165 30.143 30.300 0.014 0.000 0.866 163 R HN 0.225 nan 8.270 nan 0.000 0.446 164 V N 0.813 120.685 119.914 -0.071 0.000 2.307 164 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 164 V C 2.228 178.237 176.094 -0.142 0.000 1.045 164 V CA 1.857 64.093 62.300 -0.107 0.000 1.024 164 V CB -0.271 31.433 31.823 -0.198 0.000 0.651 164 V HN 0.317 nan 8.190 nan 0.000 0.449 165 I N 0.112 120.592 120.570 -0.150 0.000 2.127 165 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 165 I C 2.326 178.397 176.117 -0.077 0.000 1.075 165 I CA 1.884 63.111 61.300 -0.122 0.000 1.334 165 I CB -0.606 37.343 38.000 -0.086 0.000 1.040 165 I HN 0.319 nan 8.210 nan 0.000 0.405 166 D N 0.504 120.872 120.400 -0.054 0.000 2.116 166 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 166 D C 2.228 178.508 176.300 -0.033 0.000 0.998 166 D CA 1.827 55.806 54.000 -0.036 0.000 0.836 166 D CB -0.564 40.223 40.800 -0.022 0.000 0.951 166 D HN 0.276 nan 8.370 nan 0.000 0.449 167 T N 1.269 115.805 114.554 -0.032 0.000 2.833 167 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 167 T C 1.931 176.612 174.700 -0.031 0.000 1.054 167 T CA 0.388 62.475 62.100 -0.022 0.000 1.135 167 T CB -0.016 68.848 68.868 -0.008 0.000 0.869 167 T HN 0.101 nan 8.240 nan 0.000 0.466 168 I N 2.165 122.706 120.570 -0.049 0.000 2.226 168 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 168 I C 2.266 178.353 176.117 -0.049 0.000 1.100 168 I CA 1.500 62.767 61.300 -0.055 0.000 1.374 168 I CB -0.927 37.025 38.000 -0.082 0.000 1.057 168 I HN 0.467 nan 8.210 nan 0.000 0.413 169 K N 0.444 120.816 120.400 -0.046 0.000 2.404 169 K HA 0.084 4.404 4.320 -0.001 0.000 0.194 169 K C 1.262 177.842 176.600 -0.033 0.000 1.023 169 K CA 0.902 57.165 56.287 -0.040 0.000 1.094 169 K CB -0.116 32.360 32.500 -0.040 0.000 0.841 169 K HN 0.407 nan 8.250 nan 0.000 0.523 170 T N -2.995 111.541 114.554 -0.029 0.000 2.954 170 T HA 0.098 4.448 4.350 -0.001 0.000 0.252 170 T C 0.454 175.141 174.700 -0.023 0.000 0.983 170 T CA -0.287 61.799 62.100 -0.023 0.000 0.941 170 T CB -0.047 68.811 68.868 -0.017 0.000 1.141 170 T HN 0.296 nan 8.240 nan 0.000 0.500 171 N N 1.416 120.101 118.700 -0.026 0.000 2.884 171 N HA 0.185 4.925 4.740 -0.001 0.000 0.211 171 N C -2.473 173.016 175.510 -0.035 0.000 1.442 171 N CA -1.109 51.925 53.050 -0.026 0.000 0.757 171 N CB 1.668 40.145 38.487 -0.017 0.000 1.461 171 N HN -0.028 nan 8.380 nan 0.000 0.557 172 P HA -0.116 nan 4.420 nan 0.000 0.221 172 P C 0.198 177.438 177.300 -0.099 0.000 1.145 172 P CA 1.111 64.168 63.100 -0.071 0.000 0.795 172 P CB 0.373 32.027 31.700 -0.078 0.000 0.775 173 D N -0.547 119.804 120.400 -0.081 0.000 2.355 173 D HA -0.026 4.613 4.640 -0.001 0.000 0.218 173 D C 0.750 177.020 176.300 -0.050 0.000 1.004 173 D CA 0.382 54.329 54.000 -0.088 0.000 0.880 173 D CB -0.452 40.311 40.800 -0.061 0.000 0.911 173 D HN 0.265 nan 8.370 nan 0.000 0.528 174 D N 0.685 121.067 120.400 -0.029 0.000 2.478 174 D HA -0.031 4.608 4.640 -0.001 0.000 0.234 174 D C 0.700 177.013 176.300 0.022 0.000 1.154 174 D CA 0.265 54.265 54.000 -0.001 0.000 0.874 174 D CB 0.846 41.649 40.800 0.005 0.000 1.198 174 D HN 0.002 nan 8.370 nan 0.000 0.455 175 R N 1.764 122.284 120.500 0.034 0.000 2.432 175 R HA 0.144 4.484 4.340 -0.001 0.000 0.260 175 R C 0.792 177.117 176.300 0.042 0.000 0.935 175 R CA -0.011 56.121 56.100 0.053 0.000 1.080 175 R CB 0.679 31.006 30.300 0.044 0.000 1.155 175 R HN 0.209 nan 8.270 nan 0.000 0.531 176 R N 0.593 121.116 120.500 0.039 0.000 2.633 176 R HA 0.275 4.614 4.340 -0.001 0.000 0.348 176 R C -0.165 176.166 176.300 0.052 0.000 1.100 176 R CA -0.069 56.053 56.100 0.037 0.000 1.068 176 R CB 0.443 30.763 30.300 0.033 0.000 1.351 176 R HN 0.080 nan 8.270 nan 0.000 0.575 177 I N 2.025 122.640 120.570 0.075 0.000 2.212 177 I HA 0.165 4.335 4.170 -0.001 0.000 0.285 177 I C -0.146 176.064 176.117 0.154 0.000 1.116 177 I CA 0.263 61.634 61.300 0.118 0.000 1.644 177 I CB -0.255 37.841 38.000 0.160 0.000 1.485 177 I HN 0.027 nan 8.210 nan 0.000 0.728 178 I N 3.297 123.917 120.570 0.084 0.000 2.562 178 I HA 0.532 4.701 4.170 -0.001 0.000 0.301 178 I C -0.092 176.039 176.117 0.023 0.000 1.003 178 I CA -0.535 60.786 61.300 0.035 0.000 1.127 178 I CB 2.232 40.225 38.000 -0.011 0.000 1.304 178 I HN 0.393 nan 8.210 nan 0.000 0.446 182 W N 1.006 122.369 121.300 0.104 0.000 2.762 182 W HA 0.484 5.143 4.660 -0.001 0.000 0.355 182 W C -0.434 176.145 176.519 0.099 0.000 1.124 182 W CA -0.533 56.884 57.345 0.121 0.000 1.141 182 W CB 2.017 31.542 29.460 0.110 0.000 1.432 182 W HN 0.785 nan 8.180 nan 0.000 0.586 183 N N 1.996 120.922 118.700 0.377 0.000 2.457 183 N HA 0.225 4.964 4.740 -0.001 0.000 0.250 183 N C -1.876 173.760 175.510 0.209 0.000 0.982 183 N CA -1.827 51.342 53.050 0.198 0.000 0.941 183 N CB 1.958 40.531 38.487 0.142 0.000 1.120 183 N HN -0.144 nan 8.380 nan 0.000 0.505 184 P HA -0.193 nan 4.420 nan 0.000 0.216 184 P C 1.289 178.639 177.300 0.084 0.000 1.154 184 P CA 1.267 64.422 63.100 0.091 0.000 0.865 184 P CB 0.278 32.006 31.700 0.046 0.000 0.789 185 R N -0.103 120.447 120.500 0.083 0.000 2.117 185 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 185 R C 1.234 177.589 176.300 0.092 0.000 1.143 185 R CA 1.941 58.086 56.100 0.074 0.000 0.968 185 R CB -0.534 29.806 30.300 0.067 0.000 0.863 185 R HN 0.182 nan 8.270 nan 0.000 0.444 186 D N 0.227 120.706 120.400 0.133 0.000 2.289 186 D HA -0.064 4.576 4.640 -0.001 0.000 0.207 186 D C 1.962 178.344 176.300 0.136 0.000 0.966 186 D CA 0.414 54.505 54.000 0.152 0.000 0.868 186 D CB -0.006 40.927 40.800 0.222 0.000 0.943 186 D HN 0.288 nan 8.370 nan 0.000 0.514 187 L N 1.469 122.760 121.223 0.113 0.000 2.021 187 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 187 L C -0.101 176.794 176.870 0.042 0.000 1.074 187 L CA 1.559 56.430 54.840 0.051 0.000 0.760 187 L CB -1.905 40.165 42.059 0.018 0.000 0.889 187 L HN 0.147 nan 8.230 nan 0.000 0.433 188 P HA -0.062 nan 4.420 nan 0.000 0.230 188 P C 1.995 179.322 177.300 0.045 0.000 1.168 188 P CA 0.812 63.935 63.100 0.039 0.000 0.793 188 P CB 0.256 31.977 31.700 0.035 0.000 0.851 189 L N -0.729 120.528 121.223 0.057 0.000 2.021 189 L HA -0.121 4.219 4.340 -0.001 0.000 0.215 189 L C 1.895 178.799 176.870 0.057 0.000 1.074 189 L CA 1.707 56.582 54.840 0.059 0.000 0.760 189 L CB -0.420 41.682 42.059 0.073 0.000 0.889 189 L HN 0.126 nan 8.230 nan 0.000 0.433 190 M N -3.185 116.455 119.600 0.067 0.000 3.223 190 M HA 0.644 5.123 4.480 -0.001 0.000 0.282 190 M C -1.257 175.081 176.300 0.064 0.000 1.346 190 M CA -0.942 54.396 55.300 0.064 0.000 0.789 190 M CB 1.877 34.522 32.600 0.074 0.000 1.724 190 M HN -0.261 nan 8.290 nan 0.000 0.447 191 A N 1.591 124.448 122.820 0.062 0.000 2.260 191 A HA 0.703 5.022 4.320 -0.001 0.000 0.308 191 A C 0.072 177.705 177.584 0.082 0.000 1.254 191 A CA -0.675 51.397 52.037 0.058 0.000 0.874 191 A CB -0.229 18.799 19.000 0.046 0.000 1.153 191 A HN 1.046 nan 8.150 nan 0.000 0.527 192 L N 2.119 123.393 121.223 0.084 0.000 3.634 192 L HA -0.108 4.232 4.340 -0.001 0.000 0.647 192 L C -2.121 174.878 176.870 0.215 0.000 1.199 192 L CA -0.397 54.523 54.840 0.133 0.000 1.027 192 L CB -1.710 40.423 42.059 0.123 0.000 1.511 192 L HN 0.637 nan 8.230 nan 0.000 0.855 193 P HA 0.442 nan 4.420 nan 0.000 0.277 193 P C -2.344 175.322 177.300 0.610 0.000 1.240 193 P CA -1.047 62.276 63.100 0.372 0.000 0.798 193 P CB 1.025 32.935 31.700 0.350 0.000 0.979 197 A N 0.693 123.422 122.820 -0.153 0.000 2.556 197 A HA 0.698 5.017 4.320 -0.001 0.000 0.294 197 A C -1.542 175.973 177.584 -0.115 0.000 1.091 197 A CA -0.067 51.890 52.037 -0.133 0.000 0.704 197 A CB 1.549 20.535 19.000 -0.023 0.000 1.300 197 A HN 0.632 nan 8.150 nan 0.000 0.406 201 F N 2.259 122.226 119.950 0.029 0.000 2.440 201 F HA 0.686 5.213 4.527 -0.001 0.000 0.328 201 F C -0.497 175.388 175.800 0.141 0.000 1.070 201 F CA -0.413 57.629 58.000 0.071 0.000 1.011 201 F CB 1.373 40.395 39.000 0.037 0.000 1.226 201 F HN 0.535 nan 8.300 nan 0.000 0.491 202 Y N 0.813 121.215 120.300 0.169 0.000 2.470 202 Y HA 0.698 5.248 4.550 -0.001 0.000 0.341 202 Y C -1.892 174.056 175.900 0.080 0.000 1.021 202 Y CA -0.988 57.161 58.100 0.082 0.000 1.025 202 Y CB 1.571 40.046 38.460 0.025 0.000 1.266 202 Y HN 0.352 nan 8.280 nan 0.000 0.448 203 V N 6.155 125.807 119.914 -0.436 0.000 2.735 203 V HA 0.860 4.979 4.120 -0.001 0.000 0.310 203 V C -1.215 174.590 176.094 -0.482 0.000 1.061 203 V CA -0.877 61.238 62.300 -0.308 0.000 0.913 203 V CB 1.711 33.439 31.823 -0.158 0.000 1.005 203 V HN 0.674 nan 8.190 nan 0.000 0.428 204 V N 3.829 123.601 119.914 -0.236 0.000 2.971 204 V HA 0.391 4.510 4.120 -0.001 0.000 0.281 204 V C -0.220 175.842 176.094 -0.053 0.000 1.470 204 V CA -0.459 61.743 62.300 -0.164 0.000 0.966 204 V CB 1.886 33.621 31.823 -0.147 0.000 1.156 204 V HN 1.038 nan 8.190 nan 0.000 0.441 205 N N 3.976 122.650 118.700 -0.042 0.000 2.725 205 N HA -0.190 4.550 4.740 -0.001 0.000 0.251 205 N C 0.498 175.998 175.510 -0.017 0.000 1.031 205 N CA 0.601 53.640 53.050 -0.019 0.000 0.720 205 N CB -0.693 37.794 38.487 0.001 0.000 0.930 205 N HN 1.079 nan 8.380 nan 0.000 0.543 206 S N -1.720 113.962 115.700 -0.030 0.000 3.358 206 S HA -0.235 4.234 4.470 -0.001 0.000 0.309 206 S C -0.104 174.486 174.600 -0.018 0.000 1.247 206 S CA 1.358 59.542 58.200 -0.027 0.000 0.961 206 S CB -0.622 62.565 63.200 -0.022 0.000 1.074 206 S HN 0.625 nan 8.310 nan 0.000 0.625 207 E N 0.010 120.205 120.200 -0.008 0.000 2.176 207 E HA 0.512 4.861 4.350 -0.001 0.000 0.267 207 E C -0.656 175.965 176.600 0.035 0.000 0.893 207 E CA -0.806 55.602 56.400 0.013 0.000 0.761 207 E CB 1.379 31.100 29.700 0.035 0.000 1.133 207 E HN 0.174 nan 8.360 nan 0.000 0.409 208 L N 2.590 123.839 121.223 0.044 0.000 2.264 208 L HA 0.379 4.718 4.340 -0.001 0.000 0.289 208 L C -0.704 176.266 176.870 0.166 0.000 1.044 208 L CA 0.235 55.135 54.840 0.100 0.000 0.807 208 L CB 1.292 43.396 42.059 0.074 0.000 1.192 208 L HN 0.321 nan 8.230 nan 0.000 0.425 209 S N 3.460 119.311 115.700 0.252 0.000 2.664 209 S HA 0.736 5.206 4.470 -0.001 0.000 0.304 209 S C -1.300 173.448 174.600 0.246 0.000 1.099 209 S CA -0.557 57.784 58.200 0.234 0.000 1.003 209 S CB 1.598 64.930 63.200 0.220 0.000 1.092 209 S HN 0.850 nan 8.310 nan 0.000 0.525 210 C N 1.884 121.267 119.300 0.138 0.000 2.686 210 C HA 0.723 5.182 4.460 -0.001 0.000 0.318 210 C C -1.398 173.513 174.990 -0.132 0.000 1.160 210 C CA -0.345 58.642 59.018 -0.050 0.000 1.396 210 C CB 1.014 28.806 27.740 0.087 0.000 1.924 210 C HN 0.971 nan 8.230 nan 0.000 0.471 211 Q N 4.112 123.740 119.800 -0.286 0.000 2.310 211 Q HA 0.700 5.040 4.340 -0.001 0.000 0.270 211 Q C -1.827 173.993 176.000 -0.298 0.000 1.025 211 Q CA -0.598 55.017 55.803 -0.312 0.000 0.772 211 Q CB 1.764 30.350 28.738 -0.253 0.000 1.253 211 Q HN 0.810 nan 8.270 nan 0.000 0.450 212 L N 4.710 125.757 121.223 -0.294 0.000 2.307 212 L HA 0.529 4.868 4.340 -0.001 0.000 0.284 212 L C -1.966 174.854 176.870 -0.083 0.000 1.023 212 L CA -0.476 54.214 54.840 -0.250 0.000 0.810 212 L CB 1.304 43.157 42.059 -0.343 0.000 1.231 212 L HN 0.728 nan 8.230 nan 0.000 0.423 213 Y N 4.156 124.342 120.300 -0.191 0.000 2.331 213 Y HA 0.562 5.112 4.550 -0.001 0.000 0.334 213 Y C -0.896 174.909 175.900 -0.159 0.000 0.960 213 Y CA -0.391 57.619 58.100 -0.151 0.000 1.130 213 Y CB 1.268 39.623 38.460 -0.174 0.000 1.164 213 Y HN 0.672 nan 8.280 nan 0.000 0.458 214 Q N 5.932 125.359 119.800 -0.622 0.000 2.333 214 Q HA 0.319 4.658 4.340 -0.001 0.000 0.267 214 Q C 0.671 176.266 176.000 -0.675 0.000 1.012 214 Q CA -0.937 54.561 55.803 -0.508 0.000 0.824 214 Q CB 2.072 30.676 28.738 -0.224 0.000 1.290 214 Q HN 0.899 nan 8.270 nan 0.000 0.449 215 R N 0.217 120.454 120.500 -0.438 0.000 2.193 215 R HA -0.026 4.314 4.340 -0.001 0.000 0.229 215 R C 0.438 176.696 176.300 -0.072 0.000 1.110 215 R CA 1.049 57.051 56.100 -0.163 0.000 0.988 215 R CB 0.114 30.399 30.300 -0.024 0.000 0.871 215 R HN 0.416 nan 8.270 nan 0.000 0.458 216 S N -0.894 114.764 115.700 -0.070 0.000 2.541 216 S HA 0.656 5.125 4.470 -0.001 0.000 0.271 216 S C -0.704 173.979 174.600 0.138 0.000 1.133 216 S CA -0.408 57.874 58.200 0.137 0.000 0.876 216 S CB 2.282 65.656 63.200 0.290 0.000 1.105 216 S HN 0.312 nan 8.310 nan 0.000 0.470 217 G N 0.827 109.658 108.800 0.052 0.000 2.687 217 G HA2 0.507 4.466 3.960 -0.001 0.000 0.301 217 G HA3 0.507 4.466 3.960 -0.001 0.000 0.301 217 G C -1.695 172.956 174.900 -0.416 0.000 1.416 217 G CA -0.596 44.471 45.100 -0.055 0.000 1.005 217 G HN 0.712 nan 8.290 nan 0.000 0.509 218 D N 3.349 123.661 120.400 -0.146 0.000 2.422 218 D HA 0.124 4.764 4.640 -0.001 0.000 0.227 218 D C 1.657 177.984 176.300 0.044 0.000 1.190 218 D CA -0.572 53.375 54.000 -0.088 0.000 0.905 218 D CB 0.737 41.707 40.800 0.283 0.000 1.034 218 D HN 0.089 nan 8.370 nan 0.000 0.507 219 M N 2.589 122.178 119.600 -0.019 0.000 2.149 219 M HA -0.034 4.446 4.480 -0.001 0.000 0.261 219 M C 1.970 178.446 176.300 0.292 0.000 1.064 219 M CA 1.181 56.572 55.300 0.152 0.000 1.102 219 M CB -1.192 31.442 32.600 0.057 0.000 1.369 219 M HN 0.509 nan 8.290 nan 0.000 0.408 220 G N -0.432 108.524 108.800 0.260 0.000 2.414 220 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.215 220 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.215 220 G C 1.651 176.638 174.900 0.145 0.000 1.188 220 G CA 0.523 45.755 45.100 0.220 0.000 0.783 220 G HN 0.407 nan 8.290 nan 0.000 0.537 221 L N -0.438 120.878 121.223 0.154 0.000 2.433 221 L HA 0.288 4.628 4.340 -0.001 0.000 0.200 221 L C 3.054 180.022 176.870 0.162 0.000 1.059 221 L CA 0.685 55.590 54.840 0.108 0.000 0.835 221 L CB -0.286 41.812 42.059 0.066 0.000 1.076 221 L HN 0.279 nan 8.230 nan 0.000 0.481 222 G N -0.046 108.872 108.800 0.197 0.000 2.433 222 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 222 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 222 G C 1.547 176.624 174.900 0.295 0.000 1.186 222 G CA 1.006 46.249 45.100 0.238 0.000 0.779 222 G HN 0.097 nan 8.290 nan 0.000 0.543 223 V N 2.277 122.359 119.914 0.280 0.000 2.250 223 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 223 V C 0.453 176.664 176.094 0.195 0.000 1.060 223 V CA 2.543 65.038 62.300 0.325 0.000 1.030 223 V CB -1.271 30.760 31.823 0.346 0.000 0.643 223 V HN 0.308 nan 8.190 nan 0.000 0.445 224 P HA -0.173 nan 4.420 nan 0.000 0.215 224 P C 1.716 179.049 177.300 0.055 0.000 1.153 224 P CA 1.474 64.529 63.100 -0.074 0.000 0.853 224 P CB -0.122 31.520 31.700 -0.098 0.000 0.788 225 F N 0.599 120.563 119.950 0.024 0.000 2.102 225 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 225 F C 1.822 177.629 175.800 0.011 0.000 1.105 225 F CA 1.743 59.764 58.000 0.035 0.000 1.239 225 F CB -0.984 38.057 39.000 0.067 0.000 0.991 225 F HN -0.132 nan 8.300 nan 0.000 0.474 226 N N 0.104 118.921 118.700 0.195 0.000 2.223 226 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 226 N C 1.836 177.305 175.510 -0.069 0.000 1.016 226 N CA 0.991 54.121 53.050 0.133 0.000 0.863 226 N CB 0.006 38.663 38.487 0.284 0.000 0.983 226 N HN 0.187 nan 8.380 nan 0.000 0.429 227 I N 1.545 122.042 120.570 -0.122 0.000 2.099 227 I HA -0.229 3.940 4.170 -0.001 0.000 0.239 227 I C 2.570 178.325 176.117 -0.602 0.000 1.066 227 I CA 1.092 62.208 61.300 -0.306 0.000 1.324 227 I CB -1.570 36.272 38.000 -0.264 0.000 1.037 227 I HN 0.107 nan 8.210 nan 0.000 0.401 228 A N 0.073 122.637 122.820 -0.427 0.000 1.883 228 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 228 A C 2.625 180.078 177.584 -0.217 0.000 1.186 228 A CA 2.328 54.182 52.037 -0.306 0.000 0.624 228 A CB -1.018 17.959 19.000 -0.039 0.000 0.822 228 A HN 0.435 nan 8.150 nan 0.000 0.444 229 S N -1.422 114.044 115.700 -0.390 0.000 2.392 229 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 229 S C 1.894 176.237 174.600 -0.428 0.000 1.041 229 S CA 2.025 59.947 58.200 -0.463 0.000 1.100 229 S CB -0.600 62.286 63.200 -0.524 0.000 1.029 229 S HN 0.609 nan 8.310 nan 0.000 0.424 230 Y N 1.492 121.582 120.300 -0.350 0.000 2.333 230 Y HA 0.056 4.605 4.550 -0.001 0.000 0.290 230 Y C 2.543 178.182 175.900 -0.435 0.000 1.144 230 Y CA 0.715 58.609 58.100 -0.344 0.000 1.228 230 Y CB -0.632 37.617 38.460 -0.353 0.000 0.985 230 Y HN 0.376 nan 8.280 nan 0.000 0.542 231 A N -0.438 122.038 122.820 -0.573 0.000 1.969 231 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 231 A C 2.119 179.810 177.584 0.177 0.000 1.169 231 A CA 1.342 53.145 52.037 -0.391 0.000 0.635 231 A CB -0.826 17.633 19.000 -0.903 0.000 0.810 231 A HN 0.421 nan 8.150 nan 0.000 0.445 232 L N -0.618 120.735 121.223 0.217 0.000 2.027 232 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 232 L C 2.191 179.107 176.870 0.078 0.000 1.074 232 L CA 2.014 56.967 54.840 0.188 0.000 0.745 232 L CB -0.723 41.285 42.059 -0.086 0.000 0.898 232 L HN 0.315 nan 8.230 nan 0.000 0.433 233 L N -0.486 120.742 121.223 0.008 0.000 2.013 233 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 233 L C 2.316 179.286 176.870 0.165 0.000 1.073 233 L CA 2.645 57.518 54.840 0.056 0.000 0.753 233 L CB -1.352 40.758 42.059 0.085 0.000 0.890 233 L HN 0.403 nan 8.230 nan 0.000 0.432 234 T N -1.473 113.235 114.554 0.256 0.000 2.759 234 T HA -0.235 4.115 4.350 -0.001 0.000 0.269 234 T C 1.720 176.549 174.700 0.215 0.000 1.042 234 T CA 1.947 64.225 62.100 0.297 0.000 1.140 234 T CB -0.558 68.499 68.868 0.314 0.000 0.864 234 T HN 0.402 nan 8.240 nan 0.000 0.455 235 Y N 0.934 121.317 120.300 0.137 0.000 2.224 235 Y HA -0.072 4.478 4.550 -0.001 0.000 0.289 235 Y C 2.536 178.522 175.900 0.144 0.000 1.146 235 Y CA 1.183 59.371 58.100 0.147 0.000 1.182 235 Y CB -0.339 38.214 38.460 0.154 0.000 0.983 235 Y HN 0.161 nan 8.280 nan 0.000 0.524 236 M N -0.960 118.770 119.600 0.216 0.000 2.077 236 M HA -0.237 4.243 4.480 -0.001 0.000 0.261 236 M C 1.900 178.370 176.300 0.284 0.000 1.070 236 M CA 1.317 56.707 55.300 0.151 0.000 1.125 236 M CB -0.367 32.195 32.600 -0.063 0.000 1.339 236 M HN 0.178 nan 8.290 nan 0.000 0.409 237 I N 0.726 121.378 120.570 0.136 0.000 2.163 237 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 237 I C 2.728 178.876 176.117 0.051 0.000 1.085 237 I CA 1.766 63.082 61.300 0.026 0.000 1.347 237 I CB -1.830 36.047 38.000 -0.204 0.000 1.044 237 I HN 0.250 nan 8.210 nan 0.000 0.408 238 A N -0.013 122.848 122.820 0.068 0.000 1.933 238 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 238 A C 2.386 180.021 177.584 0.085 0.000 1.175 238 A CA 1.712 53.774 52.037 0.041 0.000 0.628 238 A CB -1.097 17.896 19.000 -0.012 0.000 0.814 238 A HN 0.538 nan 8.150 nan 0.000 0.444 239 H N 0.704 119.833 119.070 0.100 0.000 2.357 239 H HA -0.082 4.474 4.556 -0.001 0.000 0.301 239 H C 1.917 177.315 175.328 0.116 0.000 1.082 239 H CA 1.854 57.987 56.048 0.141 0.000 1.342 239 H CB -0.086 29.838 29.762 0.271 0.000 1.389 239 H HN 0.616 nan 8.280 nan 0.000 0.511 240 I N -0.129 120.559 120.570 0.196 0.000 3.059 240 I HA -0.037 4.133 4.170 -0.001 0.000 0.270 240 I C 1.826 177.931 176.117 -0.020 0.000 1.238 240 I CA 1.293 62.632 61.300 0.065 0.000 1.478 240 I CB -0.321 37.744 38.000 0.108 0.000 1.097 240 I HN 0.082 nan 8.210 nan 0.000 0.455 241 T N -1.973 112.570 114.554 -0.018 0.000 3.107 241 T HA 0.374 4.724 4.350 -0.001 0.000 0.249 241 T C 1.537 176.202 174.700 -0.058 0.000 1.096 241 T CA 0.305 62.380 62.100 -0.043 0.000 1.012 241 T CB 0.022 68.862 68.868 -0.047 0.000 0.977 241 T HN 0.679 nan 8.240 nan 0.000 0.527 242 G N 1.207 109.958 108.800 -0.081 0.000 2.176 242 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.252 242 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.252 242 G C -0.192 174.671 174.900 -0.062 0.000 1.024 242 G CA 0.328 45.373 45.100 -0.091 0.000 0.755 242 G HN 0.627 nan 8.290 nan 0.000 0.507 243 L N -1.291 119.903 121.223 -0.048 0.000 2.313 243 L HA 0.685 5.025 4.340 -0.001 0.000 0.268 243 L C 0.490 177.339 176.870 -0.034 0.000 1.010 243 L CA -1.236 53.583 54.840 -0.035 0.000 0.814 243 L CB 1.558 43.600 42.059 -0.028 0.000 1.304 243 L HN 0.014 nan 8.230 nan 0.000 0.441 244 K N 1.366 121.745 120.400 -0.034 0.000 2.159 244 K HA 0.401 4.720 4.320 -0.001 0.000 0.266 244 K C -2.508 174.046 176.600 -0.077 0.000 0.975 244 K CA -1.724 54.533 56.287 -0.051 0.000 0.865 244 K CB 1.079 33.563 32.500 -0.026 0.000 1.087 244 K HN 0.159 nan 8.250 nan 0.000 0.446 245 P HA -0.084 nan 4.420 nan 0.000 0.264 245 P C -0.057 177.203 177.300 -0.067 0.000 1.193 245 P CA 0.320 63.290 63.100 -0.217 0.000 0.763 245 P CB 1.001 32.316 31.700 -0.640 0.000 0.810 246 G N 2.570 111.379 108.800 0.014 0.000 2.571 246 G HA2 0.128 4.088 3.960 -0.001 0.000 0.225 246 G HA3 0.128 4.088 3.960 -0.001 0.000 0.225 246 G C -0.440 174.503 174.900 0.072 0.000 1.731 246 G CA 0.277 45.409 45.100 0.053 0.000 0.858 246 G HN 0.391 nan 8.290 nan 0.000 0.611 247 D N -1.267 119.191 120.400 0.097 0.000 2.645 247 D HA 0.513 5.152 4.640 -0.001 0.000 0.228 247 D C -1.805 174.590 176.300 0.160 0.000 1.148 247 D CA -0.455 53.606 54.000 0.101 0.000 0.860 247 D CB 2.710 43.530 40.800 0.033 0.000 1.548 247 D HN 0.070 nan 8.370 nan 0.000 0.460 248 F N 1.785 121.754 119.950 0.032 0.000 2.477 248 F HA 0.583 5.110 4.527 -0.001 0.000 0.335 248 F C -1.464 174.365 175.800 0.049 0.000 1.130 248 F CA -0.746 57.270 58.000 0.027 0.000 0.948 248 F CB 0.620 39.633 39.000 0.021 0.000 1.154 248 F HN 0.136 nan 8.300 nan 0.000 0.439 249 I N 5.927 126.041 120.570 -0.761 0.000 2.404 249 I HA 0.285 4.455 4.170 -0.001 0.000 0.293 249 I C -0.701 174.890 176.117 -0.877 0.000 0.992 249 I CA -0.368 60.552 61.300 -0.633 0.000 1.149 249 I CB 1.615 39.402 38.000 -0.355 0.000 1.315 249 I HN 0.618 nan 8.210 nan 0.000 0.446 250 H N 4.726 123.381 119.070 -0.692 0.000 2.551 250 H HA 0.499 5.055 4.556 -0.001 0.000 0.321 250 H C -1.067 174.111 175.328 -0.251 0.000 1.028 250 H CA -0.511 55.270 56.048 -0.445 0.000 1.215 250 H CB 0.914 30.602 29.762 -0.124 0.000 1.414 250 H HN 0.545 nan 8.280 nan 0.000 0.480 251 T N 5.928 120.419 114.554 -0.105 0.000 2.797 251 T HA 0.321 4.670 4.350 -0.001 0.000 0.279 251 T C -0.810 173.647 174.700 -0.406 0.000 0.991 251 T CA -0.614 61.363 62.100 -0.205 0.000 0.979 251 T CB 1.201 70.041 68.868 -0.046 0.000 0.943 251 T HN 0.247 nan 8.240 nan 0.000 0.444 252 L N 1.633 122.584 121.223 -0.453 0.000 2.301 252 L HA 0.804 5.144 4.340 -0.001 0.000 0.264 252 L C 0.983 177.552 176.870 -0.500 0.000 1.016 252 L CA -0.062 54.463 54.840 -0.526 0.000 0.821 252 L CB 1.754 43.580 42.059 -0.388 0.000 1.346 252 L HN 0.781 nan 8.230 nan 0.000 0.429 253 G N -0.631 107.910 108.800 -0.432 0.000 2.543 253 G HA2 0.009 3.969 3.960 -0.001 0.000 0.221 253 G HA3 0.009 3.969 3.960 -0.001 0.000 0.221 253 G C -0.444 174.511 174.900 0.092 0.000 1.902 253 G CA 0.069 45.044 45.100 -0.209 0.000 0.838 253 G HN 0.518 nan 8.290 nan 0.000 0.650 254 D N 1.862 122.417 120.400 0.259 0.000 2.402 254 D HA 0.469 5.109 4.640 -0.001 0.000 0.235 254 D C 0.081 176.494 176.300 0.188 0.000 1.226 254 D CA -0.325 53.852 54.000 0.294 0.000 0.918 254 D CB 0.528 41.472 40.800 0.239 0.000 1.043 254 D HN 0.292 nan 8.370 nan 0.000 0.506 255 A N 5.692 128.570 122.820 0.096 0.000 2.310 255 A HA 0.390 4.710 4.320 -0.001 0.000 0.300 255 A C -0.086 177.512 177.584 0.024 0.000 1.269 255 A CA -0.584 51.442 52.037 -0.018 0.000 0.909 255 A CB 0.089 19.063 19.000 -0.044 0.000 1.144 255 A HN 0.711 nan 8.150 nan 0.000 0.540 256 H N 1.090 120.147 119.070 -0.021 0.000 2.690 256 H HA 0.701 5.257 4.556 -0.001 0.000 0.368 256 H C -1.556 173.725 175.328 -0.078 0.000 1.150 256 H CA -1.239 54.758 56.048 -0.084 0.000 1.174 256 H CB 1.346 31.000 29.762 -0.180 0.000 1.684 256 H HN 0.403 nan 8.280 nan 0.000 0.538 257 I N 2.727 123.300 120.570 0.005 0.000 2.378 257 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 257 I C -0.642 175.472 176.117 -0.005 0.000 0.992 257 I CA -0.875 60.452 61.300 0.044 0.000 1.154 257 I CB 1.272 39.302 38.000 0.050 0.000 1.315 257 I HN 0.478 nan 8.210 nan 0.000 0.448 258 Y N 5.202 125.578 120.300 0.127 0.000 2.346 258 Y HA 0.030 4.579 4.550 -0.001 0.000 0.330 258 Y C 1.061 176.917 175.900 -0.074 0.000 1.178 258 Y CA -0.341 57.735 58.100 -0.040 0.000 1.331 258 Y CB 0.799 39.082 38.460 -0.294 0.000 1.253 258 Y HN 0.473 nan 8.280 nan 0.000 0.529 259 L N 2.463 123.731 121.223 0.075 0.000 2.021 259 L HA -0.342 3.997 4.340 -0.001 0.000 0.215 259 L C 2.106 179.002 176.870 0.044 0.000 1.074 259 L CA 1.812 56.679 54.840 0.045 0.000 0.760 259 L CB -0.922 41.157 42.059 0.033 0.000 0.889 259 L HN 0.766 nan 8.230 nan 0.000 0.433 260 N N -1.501 117.198 118.700 -0.003 0.000 2.575 260 N HA -0.166 4.574 4.740 -0.001 0.000 0.192 260 N C 1.131 176.735 175.510 0.156 0.000 1.200 260 N CA 0.812 53.874 53.050 0.020 0.000 0.897 260 N CB -0.426 38.042 38.487 -0.031 0.000 0.990 260 N HN 0.619 nan 8.380 nan 0.000 0.449 261 H N -0.510 118.627 119.070 0.111 0.000 2.827 261 H HA 0.333 4.888 4.556 -0.001 0.000 0.269 261 H C 1.744 177.118 175.328 0.077 0.000 1.031 261 H CA -0.501 55.609 56.048 0.103 0.000 1.202 261 H CB 0.727 30.580 29.762 0.152 0.000 1.511 261 H HN 0.066 nan 8.280 nan 0.000 0.517 262 I N 1.069 121.742 120.570 0.171 0.000 2.163 262 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 262 I C 2.210 178.371 176.117 0.073 0.000 1.085 262 I CA 1.251 62.610 61.300 0.097 0.000 1.347 262 I CB -0.060 37.976 38.000 0.060 0.000 1.044 262 I HN 0.304 nan 8.210 nan 0.000 0.408 263 E N 0.622 120.865 120.200 0.072 0.000 2.031 263 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 263 E C -0.056 176.574 176.600 0.049 0.000 0.994 263 E CA 1.502 57.933 56.400 0.051 0.000 0.800 263 E CB -1.656 28.072 29.700 0.047 0.000 0.752 263 E HN 0.389 nan 8.360 nan 0.000 0.447 264 P HA -0.109 nan 4.420 nan 0.000 0.215 264 P C 1.701 179.027 177.300 0.043 0.000 1.153 264 P CA 0.998 64.127 63.100 0.048 0.000 0.853 264 P CB -0.077 31.651 31.700 0.047 0.000 0.788 265 L N -0.685 120.573 121.223 0.058 0.000 2.083 265 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 265 L C 2.323 179.205 176.870 0.020 0.000 1.083 265 L CA 1.582 56.451 54.840 0.048 0.000 0.752 265 L CB -0.677 41.416 42.059 0.058 0.000 0.899 265 L HN -0.025 nan 8.230 nan 0.000 0.433 266 K N 0.067 120.478 120.400 0.019 0.000 2.097 266 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 266 K C 2.028 178.627 176.600 -0.001 0.000 1.049 266 K CA 1.251 57.541 56.287 0.005 0.000 0.933 266 K CB -0.124 32.381 32.500 0.008 0.000 0.717 266 K HN 0.324 nan 8.250 nan 0.000 0.442 267 I N 0.855 121.427 120.570 0.005 0.000 2.353 267 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 267 I C 2.683 178.789 176.117 -0.019 0.000 1.119 267 I CA 0.958 62.256 61.300 -0.003 0.000 1.417 267 I CB -0.166 37.837 38.000 0.006 0.000 1.078 267 I HN 0.251 nan 8.210 nan 0.000 0.421 268 Q N 1.089 120.883 119.800 -0.010 0.000 2.224 268 Q HA -0.161 4.179 4.340 -0.001 0.000 0.203 268 Q C 2.285 178.260 176.000 -0.042 0.000 0.970 268 Q CA 1.115 56.905 55.803 -0.022 0.000 0.865 268 Q CB 0.100 28.857 28.738 0.033 0.000 0.922 268 Q HN 0.539 nan 8.270 nan 0.000 0.445 269 L N 0.243 121.448 121.223 -0.030 0.000 2.201 269 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 269 L C 1.975 178.814 176.870 -0.052 0.000 1.105 269 L CA 0.920 55.737 54.840 -0.039 0.000 0.775 269 L CB -0.152 41.886 42.059 -0.034 0.000 0.913 269 L HN 0.261 nan 8.230 nan 0.000 0.440 270 Q N 0.078 119.846 119.800 -0.053 0.000 2.482 270 Q HA 0.029 4.368 4.340 -0.001 0.000 0.209 270 Q C 0.127 176.077 176.000 -0.083 0.000 0.961 270 Q CA 0.250 56.022 55.803 -0.051 0.000 0.945 270 Q CB 0.030 28.749 28.738 -0.032 0.000 1.012 270 Q HN 0.453 nan 8.270 nan 0.000 0.515 271 R N 1.444 121.851 120.500 -0.155 0.000 2.254 271 R HA 0.189 4.529 4.340 -0.001 0.000 0.318 271 R C -0.231 175.933 176.300 -0.227 0.000 1.031 271 R CA -0.470 55.444 56.100 -0.310 0.000 0.905 271 R CB 0.930 30.818 30.300 -0.686 0.000 1.050 271 R HN -0.003 nan 8.270 nan 0.000 0.456 272 E N 4.206 124.347 120.200 -0.099 0.000 2.257 272 E HA 0.133 4.482 4.350 -0.001 0.000 0.278 272 E C -2.152 174.458 176.600 0.017 0.000 1.049 272 E CA -1.955 54.434 56.400 -0.019 0.000 0.876 272 E CB 0.949 30.674 29.700 0.040 0.000 1.035 272 E HN 0.275 nan 8.360 nan 0.000 0.419 273 P HA 0.113 nan 4.420 nan 0.000 0.269 273 P C -0.451 176.795 177.300 -0.089 0.000 1.209 273 P CA 0.083 63.072 63.100 -0.184 0.000 0.776 273 P CB 0.668 32.038 31.700 -0.550 0.000 0.876 274 R N 2.922 123.411 120.500 -0.019 0.000 2.832 274 R HA 0.521 4.860 4.340 -0.001 0.000 0.271 274 R C -2.352 174.015 176.300 0.110 0.000 0.996 274 R CA -2.195 53.934 56.100 0.048 0.000 0.977 274 R CB 0.198 30.520 30.300 0.037 0.000 1.168 274 R HN 0.297 nan 8.270 nan 0.000 0.482 275 P HA -0.112 nan 4.420 nan 0.000 0.263 275 P C -0.661 176.715 177.300 0.127 0.000 1.175 275 P CA 0.506 63.658 63.100 0.087 0.000 0.761 275 P CB 0.269 32.014 31.700 0.074 0.000 0.794 276 F N 4.805 124.834 119.950 0.133 0.000 2.545 276 F HA 0.117 4.643 4.527 -0.001 0.000 0.348 276 F C -0.866 174.987 175.800 0.087 0.000 1.163 276 F CA -1.372 56.699 58.000 0.118 0.000 1.331 276 F CB -0.823 38.206 39.000 0.048 0.000 1.138 276 F HN 0.348 nan 8.300 nan 0.000 0.602 277 P HA 0.187 nan 4.420 nan 0.000 0.329 277 P C -1.392 175.944 177.300 0.059 0.000 1.319 277 P CA -0.345 62.828 63.100 0.122 0.000 0.742 277 P CB 0.930 32.615 31.700 -0.024 0.000 1.564 278 K N -0.790 119.582 120.400 -0.047 0.000 2.513 278 K HA 0.447 4.767 4.320 -0.001 0.000 0.251 278 K C -1.096 175.377 176.600 -0.211 0.000 0.939 278 K CA -0.814 55.441 56.287 -0.053 0.000 0.793 278 K CB 1.639 34.139 32.500 0.000 0.000 1.241 278 K HN 0.207 nan 8.250 nan 0.000 0.431 279 L N 2.825 123.870 121.223 -0.295 0.000 2.307 279 L HA 0.478 4.817 4.340 -0.001 0.000 0.282 279 L C -0.855 175.904 176.870 -0.184 0.000 1.051 279 L CA 0.093 54.644 54.840 -0.481 0.000 0.804 279 L CB 0.952 42.423 42.059 -0.980 0.000 1.197 279 L HN 0.529 nan 8.230 nan 0.000 0.431 280 R N 5.307 125.733 120.500 -0.124 0.000 2.575 280 R HA 0.517 4.856 4.340 -0.001 0.000 0.293 280 R C -1.114 175.162 176.300 -0.040 0.000 0.983 280 R CA -0.644 55.440 56.100 -0.026 0.000 0.887 280 R CB 1.658 31.944 30.300 -0.024 0.000 1.184 280 R HN 0.658 nan 8.270 nan 0.000 0.445 281 I N 6.039 126.582 120.570 -0.044 0.000 2.317 281 I HA 0.072 4.241 4.170 -0.001 0.000 0.286 281 I C 0.489 176.525 176.117 -0.134 0.000 1.119 281 I CA -0.513 60.661 61.300 -0.211 0.000 1.228 281 I CB 0.474 38.258 38.000 -0.359 0.000 1.476 281 I HN 0.391 nan 8.210 nan 0.000 0.514 282 L N 3.801 124.955 121.223 -0.115 0.000 2.858 282 L HA 0.392 4.732 4.340 -0.001 0.000 0.243 282 L C 0.387 177.223 176.870 -0.057 0.000 1.416 282 L CA 0.649 55.454 54.840 -0.058 0.000 1.182 282 L CB -1.017 41.016 42.059 -0.043 0.000 1.564 282 L HN 0.532 nan 8.230 nan 0.000 0.436 283 R N 0.587 121.058 120.500 -0.047 0.000 3.033 283 R HA 0.236 4.575 4.340 -0.001 0.000 0.284 283 R C -1.615 174.707 176.300 0.036 0.000 0.997 283 R CA -0.726 55.359 56.100 -0.025 0.000 0.851 283 R CB 1.199 31.460 30.300 -0.064 0.000 1.297 283 R HN 0.387 nan 8.270 nan 0.000 0.518 284 K N 2.433 122.863 120.400 0.050 0.000 2.263 284 K HA 0.476 4.796 4.320 -0.001 0.000 0.272 284 K C -1.164 175.462 176.600 0.044 0.000 1.033 284 K CA -0.488 55.868 56.287 0.116 0.000 0.884 284 K CB 1.311 33.839 32.500 0.047 0.000 1.107 284 K HN 0.287 nan 8.250 nan 0.000 0.460 285 V N 4.066 124.042 119.914 0.103 0.000 2.628 285 V HA 0.245 4.365 4.120 -0.001 0.000 0.306 285 V C 0.325 176.340 176.094 -0.130 0.000 1.045 285 V CA -0.586 61.610 62.300 -0.173 0.000 0.905 285 V CB 1.691 33.104 31.823 -0.684 0.000 0.997 285 V HN 0.925 nan 8.190 nan 0.000 0.436 286 E N 1.437 121.538 120.200 -0.166 0.000 2.399 286 E HA 0.221 4.571 4.350 -0.001 0.000 0.205 286 E C 0.027 176.557 176.600 -0.115 0.000 0.906 286 E CA 0.145 56.478 56.400 -0.112 0.000 0.998 286 E CB 0.759 30.411 29.700 -0.081 0.000 1.002 286 E HN 0.498 nan 8.360 nan 0.000 0.501 287 K N 0.926 121.228 120.400 -0.163 0.000 2.270 287 K HA 0.220 4.540 4.320 -0.001 0.000 0.255 287 K C 0.400 176.906 176.600 -0.156 0.000 0.936 287 K CA -0.373 55.846 56.287 -0.113 0.000 0.809 287 K CB 2.203 34.660 32.500 -0.072 0.000 1.131 287 K HN -0.103 nan 8.250 nan 0.000 0.427 288 I N 2.249 122.813 120.570 -0.011 0.000 2.335 288 I HA -0.273 3.896 4.170 -0.001 0.000 0.251 288 I C 1.137 177.361 176.117 0.178 0.000 1.129 288 I CA 1.908 63.305 61.300 0.161 0.000 1.402 288 I CB 0.017 38.124 38.000 0.177 0.000 1.069 288 I HN 0.662 nan 8.210 nan 0.000 0.424 289 D N 0.199 120.644 120.400 0.076 0.000 2.312 289 D HA -0.110 4.529 4.640 -0.001 0.000 0.211 289 D C 0.821 177.155 176.300 0.056 0.000 0.964 289 D CA 0.768 54.819 54.000 0.085 0.000 0.877 289 D CB -0.109 40.724 40.800 0.055 0.000 0.924 289 D HN 0.450 nan 8.370 nan 0.000 0.515 290 D N -0.099 120.273 120.400 -0.046 0.000 2.328 290 D HA 0.021 4.660 4.640 -0.001 0.000 0.226 290 D C 0.146 176.388 176.300 -0.096 0.000 1.066 290 D CA 0.010 53.953 54.000 -0.094 0.000 0.861 290 D CB -0.154 40.544 40.800 -0.170 0.000 0.912 290 D HN 0.066 nan 8.370 nan 0.000 0.521 291 F N 1.338 121.332 119.950 0.072 0.000 2.399 291 F HA 0.306 4.833 4.527 -0.001 0.000 0.342 291 F C 1.015 176.885 175.800 0.116 0.000 1.106 291 F CA -0.226 57.833 58.000 0.098 0.000 1.196 291 F CB 0.874 40.021 39.000 0.245 0.000 1.163 291 F HN -0.453 nan 8.300 nan 0.000 0.547 292 K N 1.124 121.738 120.400 0.356 0.000 2.426 292 K HA 0.581 4.900 4.320 -0.001 0.000 0.251 292 K C 0.225 176.998 176.600 0.289 0.000 0.941 292 K CA -0.802 55.624 56.287 0.230 0.000 0.808 292 K CB 2.014 34.583 32.500 0.115 0.000 1.265 292 K HN 0.535 nan 8.250 nan 0.000 0.432 293 A N 1.541 124.484 122.820 0.206 0.000 2.194 293 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 293 A C 1.049 178.756 177.584 0.205 0.000 1.162 293 A CA 1.633 53.784 52.037 0.190 0.000 0.674 293 A CB -0.412 18.611 19.000 0.037 0.000 0.789 293 A HN 0.761 nan 8.150 nan 0.000 0.470 294 E N 0.018 120.294 120.200 0.126 0.000 2.474 294 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 294 E C 0.757 177.356 176.600 -0.002 0.000 1.041 294 E CA 0.496 56.935 56.400 0.067 0.000 0.874 294 E CB 0.037 29.759 29.700 0.036 0.000 0.914 294 E HN 0.510 nan 8.360 nan 0.000 0.498 295 D N -0.180 120.159 120.400 -0.102 0.000 2.317 295 D HA -0.016 4.624 4.640 -0.001 0.000 0.211 295 D C -0.182 175.778 176.300 -0.565 0.000 0.966 295 D CA 0.584 54.348 54.000 -0.394 0.000 0.876 295 D CB 0.156 40.613 40.800 -0.572 0.000 0.927 295 D HN 0.145 nan 8.370 nan 0.000 0.519 296 F N 0.422 120.358 119.950 -0.023 0.000 2.492 296 F HA 0.446 4.973 4.527 -0.001 0.000 0.327 296 F C 0.424 176.208 175.800 -0.025 0.000 1.079 296 F CA -1.018 56.951 58.000 -0.051 0.000 0.967 296 F CB 1.525 40.497 39.000 -0.047 0.000 1.169 296 F HN -0.402 nan 8.300 nan 0.000 0.472 297 Q N 3.115 122.958 119.800 0.071 0.000 2.269 297 Q HA 0.385 4.725 4.340 -0.001 0.000 0.263 297 Q C -1.555 174.335 176.000 -0.184 0.000 0.983 297 Q CA -0.595 55.195 55.803 -0.021 0.000 0.777 297 Q CB 1.703 30.429 28.738 -0.021 0.000 1.273 297 Q HN 0.562 nan 8.270 nan 0.000 0.440 298 I N 3.019 123.401 120.570 -0.312 0.000 2.529 298 I HA 0.224 4.394 4.170 -0.001 0.000 0.284 298 I C 0.132 176.114 176.117 -0.226 0.000 1.082 298 I CA 0.483 61.493 61.300 -0.483 0.000 1.406 298 I CB 1.030 38.562 38.000 -0.780 0.000 1.405 298 I HN 0.729 nan 8.210 nan 0.000 0.548 299 E N 2.438 122.532 120.200 -0.177 0.000 2.314 299 E HA 0.493 4.843 4.350 -0.001 0.000 0.272 299 E C 0.288 176.884 176.600 -0.007 0.000 0.884 299 E CA -0.524 55.838 56.400 -0.063 0.000 0.753 299 E CB 1.981 31.653 29.700 -0.047 0.000 1.213 299 E HN 0.799 nan 8.360 nan 0.000 0.432 300 G N 1.718 110.537 108.800 0.032 0.000 2.179 300 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 300 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 300 G C -0.457 174.526 174.900 0.138 0.000 1.010 300 G CA 0.390 45.529 45.100 0.066 0.000 0.736 300 G HN 0.468 nan 8.290 nan 0.000 0.513 301 Y N 1.585 121.862 120.300 -0.038 0.000 2.585 301 Y HA 0.442 4.991 4.550 -0.001 0.000 0.354 301 Y C 0.453 176.348 175.900 -0.008 0.000 1.024 301 Y CA -1.478 56.607 58.100 -0.024 0.000 1.321 301 Y CB -0.042 38.374 38.460 -0.073 0.000 1.151 301 Y HN 0.253 nan 8.280 nan 0.000 0.525 302 N N 8.880 127.515 118.700 -0.108 0.000 2.898 302 N HA 0.283 5.022 4.740 -0.001 0.000 0.245 302 N C -2.929 172.391 175.510 -0.317 0.000 1.185 302 N CA -1.776 51.143 53.050 -0.219 0.000 0.879 302 N CB 0.891 39.318 38.487 -0.098 0.000 1.157 302 N HN 0.329 nan 8.380 nan 0.000 0.503 303 P HA 0.193 nan 4.420 nan 0.000 0.281 303 P C -0.640 176.534 177.300 -0.209 0.000 1.281 303 P CA -0.222 62.657 63.100 -0.368 0.000 0.811 303 P CB 1.540 32.887 31.700 -0.589 0.000 1.154 304 H N -0.741 118.268 119.070 -0.101 0.000 2.505 304 H HA 0.279 4.834 4.556 -0.001 0.000 0.358 304 H C -1.768 173.533 175.328 -0.045 0.000 1.304 304 H CA -1.176 54.839 56.048 -0.056 0.000 1.393 304 H CB -0.067 29.681 29.762 -0.023 0.000 1.591 304 H HN 0.264 nan 8.280 nan 0.000 0.595 305 P HA -0.060 nan 4.420 nan 0.000 0.267 305 P C -0.215 177.121 177.300 0.060 0.000 1.201 305 P CA 0.380 63.511 63.100 0.052 0.000 0.775 305 P CB 0.310 32.039 31.700 0.048 0.000 0.854 306 T N 2.438 117.016 114.554 0.040 0.000 2.903 306 T HA 0.197 4.546 4.350 -0.001 0.000 0.314 306 T C 0.470 175.191 174.700 0.034 0.000 1.078 306 T CA 0.528 62.654 62.100 0.043 0.000 1.114 306 T CB -0.202 68.679 68.868 0.022 0.000 0.987 306 T HN 0.196 nan 8.240 nan 0.000 0.548 307 I N 2.983 123.572 120.570 0.033 0.000 2.476 307 I HA 0.252 4.422 4.170 -0.001 0.000 0.281 307 I C -0.001 176.115 176.117 -0.002 0.000 1.040 307 I CA -1.085 60.226 61.300 0.019 0.000 1.094 307 I CB 1.425 39.442 38.000 0.028 0.000 1.219 307 I HN 0.290 nan 8.210 nan 0.000 0.450 308 K N 7.086 127.480 120.400 -0.011 0.000 2.295 308 K HA 0.542 4.862 4.320 -0.001 0.000 0.270 308 K C -0.563 176.012 176.600 -0.041 0.000 1.011 308 K CA 0.076 56.347 56.287 -0.027 0.000 0.953 308 K CB 1.127 33.614 32.500 -0.021 0.000 0.956 308 K HN 0.601 nan 8.250 nan 0.000 0.477 309 M N 1.786 121.344 119.600 -0.071 0.000 2.277 309 M HA 0.133 4.613 4.480 -0.001 0.000 0.282 309 M C 0.061 176.364 176.300 0.005 0.000 1.074 309 M CA -0.742 54.474 55.300 -0.139 0.000 0.954 309 M CB 2.444 34.752 32.600 -0.486 0.000 1.672 309 M HN 0.467 nan 8.290 nan 0.000 0.471 310 E N 0.000 120.328 120.200 0.213 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.506 56.400 0.177 0.000 0.976 310 E CB 0.000 29.764 29.700 0.107 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440