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 3d2z_1_A DATA FIRST_RESID 6 DATA SEQUENCE KGIVEKEGYQ LDTRRQAQAA YPRIKVLVIH YTADDFDSSL ATLTDKQVSS DATA SEQUENCE HYLVPAVPPR YNGKPRIWQL VPEQELAWHA GISAWRGATR LNDTSIGIEL DATA SEQUENCE ENRGWQKSAG VKYFAPFEPA QIQALIPLAK DIIARYHIKP ENVVAHADIA DATA SEQUENCE PQRKDDPGPL FPWQQLAQQG IGAWPDAQRV NFYLAGRAPH TPVDTASLLE DATA SEQUENCE LLARYGYDVK PDMTPREQRR VIMAFQMHFR PTLYNGEADA ETQAIAEALL DATA SEQUENCE EKYGQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.289 56.287 0.003 0.000 0.838 6 K CB 0.000 32.501 32.500 0.001 0.000 1.064 7 G N 4.703 113.506 108.800 0.005 0.000 4.332 7 G HA2 0.361 4.322 3.960 0.001 0.000 0.321 7 G HA3 0.361 4.322 3.960 0.001 0.000 0.321 7 G C -0.439 174.466 174.900 0.008 0.000 1.439 7 G CA -0.297 44.807 45.100 0.006 0.000 0.900 7 G HN 0.291 nan 8.290 nan 0.000 0.515 8 I N 2.369 122.942 120.570 0.004 0.000 2.359 8 I HA 0.261 4.432 4.170 0.001 0.000 0.284 8 I C -0.147 175.966 176.117 -0.005 0.000 1.018 8 I CA -0.881 60.421 61.300 0.004 0.000 1.173 8 I CB 1.433 39.435 38.000 0.003 0.000 1.326 8 I HN -0.067 nan 8.210 nan 0.000 0.462 9 V N 6.074 125.984 119.914 -0.007 0.000 2.383 9 V HA 0.250 4.371 4.120 0.001 0.000 0.275 9 V C 0.526 176.584 176.094 -0.061 0.000 1.036 9 V CA -0.846 61.438 62.300 -0.027 0.000 0.889 9 V CB 1.396 33.208 31.823 -0.019 0.000 0.985 9 V HN 0.519 nan 8.190 nan 0.000 0.459 10 E N 4.936 125.093 120.200 -0.071 0.000 2.299 10 E HA 0.303 4.653 4.350 0.001 0.000 0.272 10 E C -0.202 176.293 176.600 -0.174 0.000 1.043 10 E CA -0.106 56.230 56.400 -0.106 0.000 0.895 10 E CB 0.830 30.485 29.700 -0.075 0.000 1.011 10 E HN 0.443 nan 8.360 nan 0.000 0.432 11 K N 1.436 121.650 120.400 -0.310 0.000 2.313 11 K HA 0.252 4.573 4.320 0.001 0.000 0.235 11 K C -0.099 176.266 176.600 -0.392 0.000 1.035 11 K CA -0.811 55.200 56.287 -0.460 0.000 0.868 11 K CB 1.608 33.543 32.500 -0.941 0.000 1.232 11 K HN 0.445 nan 8.250 nan 0.000 0.459 12 E N 0.235 120.251 120.200 -0.306 0.000 2.129 12 E HA 0.216 4.566 4.350 0.001 0.000 0.283 12 E C 0.290 176.843 176.600 -0.080 0.000 1.080 12 E CA 0.330 56.646 56.400 -0.141 0.000 0.867 12 E CB -0.177 29.485 29.700 -0.063 0.000 1.056 12 E HN 0.755 nan 8.360 nan 0.000 0.404 13 G N 3.809 112.598 108.800 -0.020 0.000 2.175 13 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 13 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 13 G C -0.487 174.558 174.900 0.241 0.000 0.982 13 G CA 0.449 45.620 45.100 0.118 0.000 0.641 13 G HN 0.809 nan 8.290 nan 0.000 0.527 14 Y N -2.394 117.907 120.300 0.003 0.000 2.851 14 Y HA 0.627 5.178 4.550 0.001 0.000 0.359 14 Y C -0.836 175.065 175.900 0.003 0.000 1.231 14 Y CA -0.754 57.348 58.100 0.003 0.000 1.106 14 Y CB 0.253 38.715 38.460 0.003 0.000 1.409 14 Y HN 0.694 nan 8.280 nan 0.000 0.454 15 Q N 1.605 121.479 119.800 0.122 0.000 2.484 15 Q HA 0.854 5.194 4.340 0.001 0.000 0.285 15 Q C -2.214 173.873 176.000 0.144 0.000 1.097 15 Q CA -1.217 54.598 55.803 0.021 0.000 0.802 15 Q CB 3.390 32.129 28.738 0.002 0.000 1.444 15 Q HN 0.802 nan 8.270 nan 0.000 0.429 16 L N 1.389 122.661 121.223 0.082 0.000 2.385 16 L HA 0.446 4.786 4.340 0.001 0.000 0.273 16 L C -1.215 175.688 176.870 0.056 0.000 0.990 16 L CA -0.915 53.988 54.840 0.106 0.000 0.821 16 L CB 2.177 44.309 42.059 0.121 0.000 1.279 16 L HN 0.754 nan 8.230 nan 0.000 0.412 17 D N 1.703 122.133 120.400 0.051 0.000 2.359 17 D HA 0.155 4.796 4.640 0.001 0.000 0.230 17 D C 0.541 176.858 176.300 0.027 0.000 1.118 17 D CA -0.116 53.903 54.000 0.032 0.000 0.844 17 D CB 1.680 42.496 40.800 0.027 0.000 1.059 17 D HN 0.611 nan 8.370 nan 0.000 0.493 18 T N 0.994 115.561 114.554 0.021 0.000 3.215 18 T HA 0.232 4.583 4.350 0.001 0.000 0.271 18 T C 1.271 175.977 174.700 0.011 0.000 1.012 18 T CA -0.342 61.769 62.100 0.017 0.000 0.899 18 T CB 0.058 68.936 68.868 0.017 0.000 1.089 18 T HN 0.227 nan 8.240 nan 0.000 0.552 19 R N 0.395 120.901 120.500 0.010 0.000 2.148 19 R HA 0.251 4.592 4.340 0.001 0.000 0.223 19 R C 0.382 176.685 176.300 0.004 0.000 1.088 19 R CA 0.527 56.631 56.100 0.006 0.000 0.985 19 R CB 0.025 30.328 30.300 0.006 0.000 0.880 19 R HN 0.149 nan 8.270 nan 0.000 0.451 20 R N 1.021 121.524 120.500 0.005 0.000 2.294 20 R HA 0.229 4.570 4.340 0.001 0.000 0.319 20 R C -0.998 175.301 176.300 -0.001 0.000 0.984 20 R CA -0.083 56.018 56.100 0.002 0.000 0.861 20 R CB 1.426 31.727 30.300 0.003 0.000 1.104 20 R HN 0.063 nan 8.270 nan 0.000 0.451 21 Q N 1.569 121.365 119.800 -0.006 0.000 2.321 21 Q HA 0.591 4.932 4.340 0.001 0.000 0.270 21 Q C -0.822 175.165 176.000 -0.021 0.000 1.032 21 Q CA -0.958 54.837 55.803 -0.013 0.000 0.784 21 Q CB 2.440 31.169 28.738 -0.016 0.000 1.264 21 Q HN 0.693 nan 8.270 nan 0.000 0.448 22 A N 2.156 124.960 122.820 -0.027 0.000 2.445 22 A HA 0.044 4.365 4.320 0.001 0.000 0.242 22 A C 0.607 178.154 177.584 -0.063 0.000 1.075 22 A CA 0.016 52.032 52.037 -0.034 0.000 0.777 22 A CB 0.455 19.438 19.000 -0.028 0.000 1.013 22 A HN 0.918 nan 8.150 nan 0.000 0.493 23 Q N 1.511 121.278 119.800 -0.056 0.000 2.187 23 Q HA 0.038 4.379 4.340 0.001 0.000 0.199 23 Q C 1.133 177.040 176.000 -0.156 0.000 0.957 23 Q CA 1.104 56.857 55.803 -0.083 0.000 0.857 23 Q CB -0.099 28.620 28.738 -0.032 0.000 0.929 23 Q HN 0.848 nan 8.270 nan 0.000 0.453 24 A N 1.185 123.957 122.820 -0.080 0.000 3.048 24 A HA 0.507 4.828 4.320 0.001 0.000 0.264 24 A C -0.299 177.187 177.584 -0.163 0.000 1.796 24 A CA 0.059 52.078 52.037 -0.029 0.000 1.445 24 A CB -0.593 18.467 19.000 0.101 0.000 1.074 24 A HN 0.233 nan 8.150 nan 0.000 0.621 25 A N 1.227 123.709 122.820 -0.562 0.000 2.374 25 A HA 0.808 5.129 4.320 0.001 0.000 0.305 25 A C -1.097 176.024 177.584 -0.771 0.000 1.053 25 A CA -0.397 51.385 52.037 -0.424 0.000 0.726 25 A CB 0.993 19.859 19.000 -0.224 0.000 1.229 25 A HN 0.562 nan 8.150 nan 0.000 0.431 26 Y N 0.659 120.981 120.300 0.036 0.000 2.625 26 Y HA 0.583 5.134 4.550 0.001 0.000 0.338 26 Y C -2.139 173.803 175.900 0.070 0.000 1.123 26 Y CA -1.798 56.331 58.100 0.048 0.000 1.046 26 Y CB 1.109 39.588 38.460 0.032 0.000 1.299 26 Y HN 0.588 nan 8.280 nan 0.000 0.464 27 P HA 0.331 nan 4.420 nan 0.000 0.272 27 P C -0.041 177.331 177.300 0.121 0.000 1.230 27 P CA -0.490 62.731 63.100 0.201 0.000 0.788 27 P CB 0.884 32.748 31.700 0.273 0.000 0.949 28 R N 0.541 121.067 120.500 0.043 0.000 2.300 28 R HA 0.230 4.571 4.340 0.001 0.000 0.199 28 R C 0.138 176.403 176.300 -0.058 0.000 0.920 28 R CA 0.103 56.206 56.100 0.006 0.000 1.046 28 R CB -0.067 30.234 30.300 0.002 0.000 0.984 28 R HN 0.432 nan 8.270 nan 0.000 0.493 29 I N 1.193 121.669 120.570 -0.157 0.000 2.312 29 I HA 0.124 4.294 4.170 0.001 0.000 0.290 29 I C 0.411 176.488 176.117 -0.066 0.000 1.008 29 I CA -0.033 61.124 61.300 -0.239 0.000 1.226 29 I CB 1.655 39.223 38.000 -0.719 0.000 1.371 29 I HN -0.185 nan 8.210 nan 0.000 0.468 30 K N 3.820 124.220 120.400 -0.001 0.000 2.464 30 K HA 0.345 4.666 4.320 0.001 0.000 0.206 30 K C -0.529 176.118 176.600 0.080 0.000 1.186 30 K CA 0.205 56.529 56.287 0.061 0.000 0.990 30 K CB 1.080 33.614 32.500 0.057 0.000 1.003 30 K HN 0.306 nan 8.250 nan 0.000 0.562 31 V N 1.710 121.661 119.914 0.063 0.000 2.760 31 V HA 0.391 4.512 4.120 0.001 0.000 0.309 31 V C -1.640 174.490 176.094 0.060 0.000 1.077 31 V CA -1.059 61.281 62.300 0.067 0.000 0.910 31 V CB 2.122 33.983 31.823 0.062 0.000 1.008 31 V HN -0.021 nan 8.190 nan 0.000 0.424 32 L N 6.043 127.299 121.223 0.056 0.000 2.296 32 L HA 0.789 5.130 4.340 0.001 0.000 0.286 32 L C -0.626 176.258 176.870 0.024 0.000 1.023 32 L CA -0.004 54.871 54.840 0.059 0.000 0.812 32 L CB 1.749 43.855 42.059 0.078 0.000 1.223 32 L HN 0.458 nan 8.230 nan 0.000 0.421 33 V N 5.970 125.897 119.914 0.022 0.000 2.495 33 V HA 0.524 4.645 4.120 0.001 0.000 0.298 33 V C -0.145 175.845 176.094 -0.173 0.000 1.031 33 V CA -0.702 61.560 62.300 -0.064 0.000 0.871 33 V CB 1.660 33.505 31.823 0.038 0.000 0.988 33 V HN 0.505 nan 8.190 nan 0.000 0.432 34 I N 4.497 124.904 120.570 -0.272 0.000 2.359 34 I HA 0.546 4.717 4.170 0.001 0.000 0.294 34 I C 0.024 175.832 176.117 -0.515 0.000 0.987 34 I CA -0.209 60.883 61.300 -0.346 0.000 1.225 34 I CB 1.108 38.829 38.000 -0.466 0.000 1.366 34 I HN 0.641 nan 8.210 nan 0.000 0.466 35 H N 5.328 124.321 119.070 -0.129 0.000 2.834 35 H HA 0.493 5.050 4.556 0.001 0.000 0.369 35 H C -1.088 174.256 175.328 0.027 0.000 1.174 35 H CA -0.431 55.571 56.048 -0.077 0.000 1.165 35 H CB 2.560 32.314 29.762 -0.013 0.000 1.820 35 H HN 0.461 nan 8.280 nan 0.000 0.558 36 Y N -1.476 118.980 120.300 0.260 0.000 2.509 36 Y HA 0.311 4.863 4.550 0.002 0.000 0.341 36 Y C 1.183 177.169 175.900 0.142 0.000 1.038 36 Y CA -1.272 56.958 58.100 0.217 0.000 1.089 36 Y CB 0.460 39.065 38.460 0.241 0.000 1.241 36 Y HN 0.620 nan 8.280 nan 0.000 0.468 37 T N -1.601 113.156 114.554 0.337 0.000 3.014 37 T HA 0.273 4.624 4.350 0.001 0.000 0.263 37 T C 1.309 176.078 174.700 0.116 0.000 1.078 37 T CA 0.639 62.838 62.100 0.164 0.000 1.135 37 T CB -0.778 68.119 68.868 0.048 0.000 0.895 37 T HN 1.844 nan 8.240 nan 0.000 0.480 38 A N 0.739 123.589 122.820 0.050 0.000 2.832 38 A HA -0.107 4.214 4.320 0.001 0.000 0.280 38 A C 0.153 177.674 177.584 -0.105 0.000 1.464 38 A CA 1.187 53.152 52.037 -0.119 0.000 0.804 38 A CB -2.173 16.769 19.000 -0.097 0.000 1.020 38 A HN 0.733 nan 8.150 nan 0.000 0.563 39 D N -1.453 118.902 120.400 -0.075 0.000 2.653 39 D HA 0.439 5.080 4.640 0.001 0.000 0.258 39 D C -0.576 175.694 176.300 -0.050 0.000 1.252 39 D CA 0.291 54.250 54.000 -0.068 0.000 0.777 39 D CB 0.939 41.701 40.800 -0.063 0.000 1.339 39 D HN 0.399 nan 8.370 nan 0.000 0.422 40 D N -0.513 119.864 120.400 -0.040 0.000 2.363 40 D HA 0.043 4.684 4.640 0.001 0.000 0.240 40 D C 1.389 177.694 176.300 0.009 0.000 1.236 40 D CA -0.404 53.595 54.000 -0.002 0.000 0.927 40 D CB 0.513 41.314 40.800 0.001 0.000 1.150 40 D HN 0.247 nan 8.370 nan 0.000 0.458 41 F N 0.394 120.286 119.950 -0.098 0.000 2.065 41 F HA -0.219 4.309 4.527 0.001 0.000 0.298 41 F C 1.787 177.494 175.800 -0.155 0.000 1.112 41 F CA 1.878 59.793 58.000 -0.142 0.000 1.212 41 F CB -0.127 38.762 39.000 -0.185 0.000 0.975 41 F HN 0.325 nan 8.300 nan 0.000 0.476 42 D N -0.533 119.895 120.400 0.046 0.000 2.144 42 D HA -0.123 4.518 4.640 0.001 0.000 0.200 42 D C 2.474 178.701 176.300 -0.122 0.000 0.978 42 D CA 1.462 55.439 54.000 -0.038 0.000 0.833 42 D CB -0.373 40.450 40.800 0.038 0.000 0.961 42 D HN 0.264 nan 8.370 nan 0.000 0.470 43 S N 0.585 116.228 115.700 -0.095 0.000 2.348 43 S HA -0.122 4.349 4.470 0.001 0.000 0.221 43 S C 2.243 176.756 174.600 -0.145 0.000 1.033 43 S CA 1.085 59.226 58.200 -0.098 0.000 1.010 43 S CB -0.255 62.904 63.200 -0.069 0.000 0.891 43 S HN 0.175 nan 8.310 nan 0.000 0.442 44 S N 2.057 117.648 115.700 -0.181 0.000 2.389 44 S HA -0.199 4.272 4.470 0.001 0.000 0.229 44 S C 1.834 176.267 174.600 -0.278 0.000 1.048 44 S CA 1.600 59.670 58.200 -0.217 0.000 1.117 44 S CB -0.853 62.197 63.200 -0.250 0.000 1.020 44 S HN 0.335 nan 8.310 nan 0.000 0.430 45 L N 1.945 122.898 121.223 -0.449 0.000 1.997 45 L HA -0.205 4.135 4.340 0.001 0.000 0.216 45 L C 2.454 179.188 176.870 -0.226 0.000 1.074 45 L CA 2.242 56.829 54.840 -0.422 0.000 0.763 45 L CB -1.229 40.489 42.059 -0.568 0.000 0.890 45 L HN 0.294 nan 8.230 nan 0.000 0.434 46 A N -1.832 120.884 122.820 -0.174 0.000 1.892 46 A HA -0.265 4.056 4.320 0.001 0.000 0.218 46 A C 2.265 179.794 177.584 -0.091 0.000 1.188 46 A CA 2.666 54.639 52.037 -0.106 0.000 0.631 46 A CB -1.346 17.607 19.000 -0.079 0.000 0.822 46 A HN 0.568 nan 8.150 nan 0.000 0.447 47 T N 0.578 115.074 114.554 -0.097 0.000 2.708 47 T HA -0.090 4.260 4.350 0.001 0.000 0.266 47 T C 1.680 176.338 174.700 -0.069 0.000 1.037 47 T CA 1.535 63.593 62.100 -0.071 0.000 1.146 47 T CB -0.429 68.400 68.868 -0.065 0.000 0.865 47 T HN 0.373 nan 8.240 nan 0.000 0.435 48 L N 1.581 122.744 121.223 -0.100 0.000 2.549 48 L HA 0.011 4.352 4.340 0.001 0.000 0.229 48 L C 2.326 179.138 176.870 -0.096 0.000 1.158 48 L CA 1.042 55.823 54.840 -0.098 0.000 0.842 48 L CB -0.743 41.239 42.059 -0.127 0.000 0.952 48 L HN 0.436 nan 8.230 nan 0.000 0.452 49 T N -5.029 109.470 114.554 -0.091 0.000 3.085 49 T HA 0.111 4.462 4.350 0.001 0.000 0.264 49 T C 0.382 175.041 174.700 -0.068 0.000 1.019 49 T CA -0.436 61.614 62.100 -0.084 0.000 0.910 49 T CB -0.318 68.505 68.868 -0.075 0.000 1.059 49 T HN 0.292 nan 8.240 nan 0.000 0.542 50 D N 2.112 122.481 120.400 -0.051 0.000 2.356 50 D HA 0.104 4.744 4.640 0.001 0.000 0.258 50 D C 1.166 177.450 176.300 -0.026 0.000 1.279 50 D CA -0.664 53.318 54.000 -0.030 0.000 1.016 50 D CB 0.638 41.431 40.800 -0.013 0.000 1.107 50 D HN 0.348 nan 8.370 nan 0.000 0.544 51 K N -1.488 118.914 120.400 0.003 0.000 2.417 51 K HA 0.086 4.406 4.320 0.001 0.000 0.196 51 K C 0.995 177.684 176.600 0.149 0.000 1.023 51 K CA 0.211 56.512 56.287 0.023 0.000 1.122 51 K CB 0.132 32.645 32.500 0.023 0.000 0.850 51 K HN 0.267 nan 8.250 nan 0.000 0.521 52 Q N 0.712 120.607 119.800 0.158 0.000 2.387 52 Q HA 0.097 4.438 4.340 0.001 0.000 0.212 52 Q C 0.548 176.755 176.000 0.346 0.000 0.925 52 Q CA 0.503 56.450 55.803 0.240 0.000 0.901 52 Q CB 1.147 29.953 28.738 0.114 0.000 1.020 52 Q HN 0.304 nan 8.270 nan 0.000 0.545 53 V N -2.289 117.753 119.914 0.214 0.000 3.130 53 V HA 0.946 5.067 4.120 0.001 0.000 0.310 53 V C -0.685 175.459 176.094 0.084 0.000 1.158 53 V CA -0.652 61.771 62.300 0.205 0.000 1.029 53 V CB 1.982 33.865 31.823 0.099 0.000 1.057 53 V HN 0.165 nan 8.190 nan 0.000 0.436 54 S N 0.299 116.038 115.700 0.065 0.000 2.656 54 S HA 0.963 5.434 4.470 0.001 0.000 0.273 54 S C -0.548 174.006 174.600 -0.076 0.000 1.168 54 S CA -0.041 58.125 58.200 -0.057 0.000 0.817 54 S CB 1.522 64.635 63.200 -0.147 0.000 1.146 54 S HN 2.569 nan 8.310 nan 0.000 0.475 55 S N -1.020 114.582 115.700 -0.163 0.000 2.625 55 S HA 0.578 5.049 4.470 0.001 0.000 0.271 55 S C -0.253 174.169 174.600 -0.297 0.000 1.161 55 S CA -0.670 57.399 58.200 -0.217 0.000 0.820 55 S CB 0.717 63.814 63.200 -0.171 0.000 1.137 55 S HN 0.829 nan 8.310 nan 0.000 0.470 56 H N -0.573 118.408 119.070 -0.149 0.000 2.384 56 H HA 0.345 4.902 4.556 0.001 0.000 0.300 56 H C -0.549 174.461 175.328 -0.529 0.000 1.057 56 H CA 1.553 57.427 56.048 -0.291 0.000 1.370 56 H CB 0.083 29.725 29.762 -0.200 0.000 1.417 56 H HN 0.531 nan 8.280 nan 0.000 0.527 57 Y N -0.413 119.959 120.300 0.119 0.000 2.512 57 Y HA 0.393 4.944 4.550 0.001 0.000 0.348 57 Y C -1.093 174.870 175.900 0.104 0.000 0.990 57 Y CA -1.355 56.820 58.100 0.124 0.000 1.033 57 Y CB 2.160 40.695 38.460 0.125 0.000 1.259 57 Y HN -0.108 nan 8.280 nan 0.000 0.461 58 L N 3.034 124.442 121.223 0.309 0.000 2.376 58 L HA 0.786 5.127 4.340 0.001 0.000 0.275 58 L C -1.721 175.366 176.870 0.360 0.000 0.987 58 L CA -0.682 54.294 54.840 0.226 0.000 0.828 58 L CB 1.537 43.620 42.059 0.040 0.000 1.249 58 L HN 0.420 nan 8.230 nan 0.000 0.409 59 V N 7.019 127.117 119.914 0.307 0.000 2.370 59 V HA 0.555 4.676 4.120 0.001 0.000 0.283 59 V C -2.050 174.240 176.094 0.327 0.000 1.023 59 V CA -1.530 60.966 62.300 0.327 0.000 0.857 59 V CB 1.290 33.255 31.823 0.237 0.000 0.985 59 V HN 0.705 nan 8.190 nan 0.000 0.443 60 P HA 0.237 nan 4.420 nan 0.000 0.274 60 P C 0.635 178.033 177.300 0.163 0.000 1.246 60 P CA -0.235 63.017 63.100 0.254 0.000 0.795 60 P CB 0.849 32.545 31.700 -0.007 0.000 1.006 61 A N 1.091 123.980 122.820 0.115 0.000 1.933 61 A HA -0.021 4.300 4.320 0.001 0.000 0.218 61 A C 0.715 178.332 177.584 0.056 0.000 1.175 61 A CA 1.675 53.758 52.037 0.077 0.000 0.628 61 A CB -0.697 18.323 19.000 0.034 0.000 0.814 61 A HN 0.403 nan 8.150 nan 0.000 0.444 62 V N 1.215 121.149 119.914 0.033 0.000 2.443 62 V HA 0.259 4.380 4.120 0.001 0.000 0.272 62 V C -2.825 173.286 176.094 0.028 0.000 1.002 62 V CA -1.569 60.746 62.300 0.025 0.000 0.840 62 V CB 1.200 33.023 31.823 -0.000 0.000 1.042 62 V HN 0.151 nan 8.190 nan 0.000 0.446 63 P HA 0.150 nan 4.420 nan 0.000 0.264 63 P C -2.358 174.989 177.300 0.078 0.000 1.183 63 P CA -0.536 62.631 63.100 0.112 0.000 0.763 63 P CB -0.046 31.736 31.700 0.138 0.000 0.807 64 P HA 0.131 nan 4.420 nan 0.000 0.271 64 P C -0.429 176.887 177.300 0.027 0.000 1.218 64 P CA 0.052 63.179 63.100 0.044 0.000 0.780 64 P CB 0.888 32.676 31.700 0.145 0.000 0.901 65 R N 2.221 122.610 120.500 -0.186 0.000 2.474 65 R HA 0.554 4.895 4.340 0.001 0.000 0.295 65 R C -0.600 175.433 176.300 -0.444 0.000 0.980 65 R CA -0.499 55.506 56.100 -0.158 0.000 0.934 65 R CB 0.883 31.110 30.300 -0.122 0.000 1.101 65 R HN 0.530 nan 8.270 nan 0.000 0.469 66 Y N 0.006 120.293 120.300 -0.021 0.000 2.534 66 Y HA 0.134 4.685 4.550 0.002 0.000 0.345 66 Y C 0.821 176.706 175.900 -0.025 0.000 1.031 66 Y CA -1.161 56.923 58.100 -0.025 0.000 1.022 66 Y CB 1.443 39.881 38.460 -0.038 0.000 1.292 66 Y HN 0.666 nan 8.280 nan 0.000 0.459 67 N N 1.141 119.911 118.700 0.117 0.000 2.732 67 N HA -0.208 4.533 4.740 0.001 0.000 0.250 67 N C 0.745 176.275 175.510 0.033 0.000 1.097 67 N CA 1.992 55.079 53.050 0.062 0.000 0.812 67 N CB -0.942 37.581 38.487 0.060 0.000 1.148 67 N HN 1.478 nan 8.380 nan 0.000 0.572 68 G N -1.030 107.782 108.800 0.021 0.000 2.198 68 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 68 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 68 G C -0.290 174.619 174.900 0.016 0.000 1.042 68 G CA 0.772 45.875 45.100 0.004 0.000 0.791 68 G HN 0.622 nan 8.290 nan 0.000 0.502 69 K N 0.555 120.980 120.400 0.042 0.000 2.482 69 K HA 0.441 4.761 4.320 0.001 0.000 0.251 69 K C -2.692 173.955 176.600 0.078 0.000 0.936 69 K CA -2.100 54.216 56.287 0.048 0.000 0.791 69 K CB 3.127 35.653 32.500 0.043 0.000 1.213 69 K HN -0.009 nan 8.250 nan 0.000 0.428 70 P HA 0.009 nan 4.420 nan 0.000 0.267 70 P C -0.954 176.405 177.300 0.098 0.000 1.205 70 P CA -0.104 63.047 63.100 0.085 0.000 0.765 70 P CB 0.616 32.355 31.700 0.065 0.000 0.828 71 R N 4.182 124.766 120.500 0.141 0.000 2.221 71 R HA 0.437 4.778 4.340 0.001 0.000 0.327 71 R C -0.377 175.987 176.300 0.106 0.000 1.033 71 R CA -0.485 55.630 56.100 0.024 0.000 0.887 71 R CB -0.070 30.178 30.300 -0.086 0.000 1.057 71 R HN 0.442 nan 8.270 nan 0.000 0.455 72 I N 3.840 124.451 120.570 0.068 0.000 2.460 72 I HA 0.315 4.486 4.170 0.001 0.000 0.298 72 I C 0.009 176.256 176.117 0.217 0.000 0.989 72 I CA -0.834 60.633 61.300 0.277 0.000 1.173 72 I CB 1.504 39.645 38.000 0.236 0.000 1.338 72 I HN 0.432 nan 8.210 nan 0.000 0.456 73 W N 4.887 126.321 121.300 0.223 0.000 2.351 73 W HA 0.343 5.004 4.660 0.001 0.000 0.311 73 W C -0.073 176.526 176.519 0.132 0.000 1.168 73 W CA -0.330 57.119 57.345 0.173 0.000 1.200 73 W CB 1.558 31.136 29.460 0.197 0.000 1.221 73 W HN 0.457 nan 8.180 nan 0.000 0.519 74 Q N 3.126 123.024 119.800 0.163 0.000 2.322 74 Q HA 0.298 4.639 4.340 0.001 0.000 0.265 74 Q C 0.125 176.096 176.000 -0.047 0.000 0.985 74 Q CA -0.222 55.537 55.803 -0.073 0.000 0.849 74 Q CB 1.284 29.926 28.738 -0.160 0.000 1.274 74 Q HN 0.620 nan 8.270 nan 0.000 0.449 75 L N 2.507 123.662 121.223 -0.112 0.000 2.642 75 L HA 0.368 4.709 4.340 0.001 0.000 0.233 75 L C -0.239 176.549 176.870 -0.136 0.000 1.077 75 L CA -0.042 54.746 54.840 -0.087 0.000 0.879 75 L CB 1.033 43.041 42.059 -0.085 0.000 1.151 75 L HN 0.303 nan 8.230 nan 0.000 0.495 76 V N 0.648 120.453 119.914 -0.182 0.000 2.638 76 V HA 0.408 4.529 4.120 0.001 0.000 0.306 76 V C -2.487 173.614 176.094 0.011 0.000 1.052 76 V CA -1.574 60.635 62.300 -0.151 0.000 0.885 76 V CB 2.241 33.841 31.823 -0.373 0.000 0.999 76 V HN -0.103 nan 8.190 nan 0.000 0.424 77 P HA 0.259 nan 4.420 nan 0.000 0.275 77 P C 0.666 178.051 177.300 0.142 0.000 1.227 77 P CA -0.121 63.015 63.100 0.060 0.000 0.781 77 P CB 0.846 32.564 31.700 0.030 0.000 0.906 78 E N 1.857 122.114 120.200 0.096 0.000 2.118 78 E HA -0.271 4.080 4.350 0.001 0.000 0.195 78 E C 1.727 178.338 176.600 0.019 0.000 0.992 78 E CA 1.113 57.517 56.400 0.005 0.000 0.804 78 E CB -0.102 29.670 29.700 0.120 0.000 0.741 78 E HN 0.624 nan 8.360 nan 0.000 0.458 79 Q N 1.148 120.989 119.800 0.068 0.000 2.439 79 Q HA -0.089 4.252 4.340 0.001 0.000 0.211 79 Q C 0.071 176.103 176.000 0.054 0.000 0.978 79 Q CA 0.921 56.755 55.803 0.052 0.000 0.897 79 Q CB -0.037 28.739 28.738 0.063 0.000 0.956 79 Q HN 0.282 nan 8.270 nan 0.000 0.483 80 E N 1.247 121.503 120.200 0.093 0.000 2.222 80 E HA 0.403 4.754 4.350 0.001 0.000 0.267 80 E C -0.649 176.067 176.600 0.193 0.000 0.963 80 E CA -1.071 55.386 56.400 0.096 0.000 0.837 80 E CB 1.417 31.145 29.700 0.046 0.000 1.183 80 E HN 0.161 nan 8.360 nan 0.000 0.403 81 L N -0.673 120.627 121.223 0.129 0.000 2.375 81 L HA 0.701 5.042 4.340 0.001 0.000 0.271 81 L C -0.382 176.517 176.870 0.048 0.000 1.107 81 L CA -0.432 54.514 54.840 0.176 0.000 0.806 81 L CB 0.738 42.893 42.059 0.161 0.000 1.146 81 L HN 0.486 nan 8.230 nan 0.000 0.447 82 A N 2.021 124.872 122.820 0.053 0.000 2.340 82 A HA 0.641 4.962 4.320 0.001 0.000 0.331 82 A C -1.135 176.603 177.584 0.257 0.000 1.140 82 A CA -0.516 51.481 52.037 -0.067 0.000 0.801 82 A CB 0.580 19.342 19.000 -0.398 0.000 1.234 82 A HN 0.746 nan 8.150 nan 0.000 0.469 83 W N 2.684 123.962 121.300 -0.037 0.000 1.836 83 W HA 0.358 5.018 4.660 0.001 0.000 0.449 83 W C 0.838 177.335 176.519 -0.036 0.000 0.787 83 W CA 0.100 57.417 57.345 -0.047 0.000 1.729 83 W CB -0.610 28.822 29.460 -0.048 0.000 1.802 83 W HN 1.067 nan 8.180 nan 0.000 0.257 84 H N -1.072 118.040 119.070 0.070 0.000 2.926 84 H HA 0.416 4.973 4.556 0.001 0.000 0.249 84 H C 1.712 176.959 175.328 -0.135 0.000 0.963 84 H CA 0.705 56.689 56.048 -0.107 0.000 1.158 84 H CB -0.093 29.554 29.762 -0.192 0.000 1.445 84 H HN 0.029 nan 8.280 nan 0.000 0.452 85 A N 1.400 123.857 122.820 -0.606 0.000 1.935 85 A HA 0.480 4.800 4.320 0.001 0.000 0.214 85 A C 1.882 179.466 177.584 -0.001 0.000 1.178 85 A CA 1.002 52.828 52.037 -0.352 0.000 0.640 85 A CB -1.068 17.691 19.000 -0.401 0.000 0.825 85 A HN 0.942 nan 8.150 nan 0.000 0.447 86 G N -0.644 108.110 108.800 -0.077 0.000 2.569 86 G HA2 -0.249 3.712 3.960 0.001 0.000 0.259 86 G HA3 -0.249 3.712 3.960 0.001 0.000 0.259 86 G C 0.015 174.895 174.900 -0.035 0.000 1.263 86 G CA -0.129 44.941 45.100 -0.049 0.000 0.928 86 G HN 0.741 nan 8.290 nan 0.000 0.572 87 I N 2.312 122.870 120.570 -0.020 0.000 2.752 87 I HA 0.324 4.495 4.170 0.001 0.000 0.286 87 I C 0.964 177.099 176.117 0.030 0.000 1.180 87 I CA 1.214 62.511 61.300 -0.005 0.000 1.404 87 I CB -0.109 37.887 38.000 -0.006 0.000 1.389 87 I HN 0.825 nan 8.210 nan 0.000 0.549 88 S N 4.627 120.346 115.700 0.031 0.000 2.671 88 S HA 0.948 5.419 4.470 0.001 0.000 0.277 88 S C -0.910 173.728 174.600 0.065 0.000 1.165 88 S CA -0.884 57.351 58.200 0.059 0.000 0.822 88 S CB 2.341 65.577 63.200 0.059 0.000 1.150 88 S HN 0.791 nan 8.310 nan 0.000 0.479 89 A N 0.793 123.675 122.820 0.103 0.000 2.500 89 A HA 0.644 4.965 4.320 0.001 0.000 0.291 89 A C -1.860 175.859 177.584 0.225 0.000 1.048 89 A CA -0.401 51.704 52.037 0.115 0.000 0.791 89 A CB 0.852 19.899 19.000 0.078 0.000 1.309 89 A HN 0.997 nan 8.150 nan 0.000 0.397 90 W N 3.527 124.778 121.300 -0.082 0.000 3.211 90 W HA 0.450 5.111 4.660 0.002 0.000 0.335 90 W C -0.036 176.406 176.519 -0.129 0.000 1.113 90 W CA -0.594 56.670 57.345 -0.134 0.000 1.235 90 W CB 1.310 30.686 29.460 -0.140 0.000 1.365 90 W HN 1.003 nan 8.180 nan 0.000 0.476 91 R N 3.261 123.330 120.500 -0.719 0.000 3.405 91 R HA -0.230 4.111 4.340 0.001 0.000 0.258 91 R C 0.960 177.089 176.300 -0.284 0.000 1.030 91 R CA 1.647 57.381 56.100 -0.609 0.000 0.691 91 R CB -1.496 28.370 30.300 -0.723 0.000 1.093 91 R HN 1.085 nan 8.270 nan 0.000 0.448 92 G N -2.741 105.944 108.800 -0.193 0.000 2.195 92 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 92 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 92 G C 0.154 175.018 174.900 -0.060 0.000 0.984 92 G CA 0.062 45.096 45.100 -0.110 0.000 0.633 92 G HN 0.866 nan 8.290 nan 0.000 0.525 93 A N 0.167 122.965 122.820 -0.038 0.000 2.312 93 A HA 0.928 5.249 4.320 0.001 0.000 0.328 93 A C 0.512 178.112 177.584 0.026 0.000 1.158 93 A CA 0.869 52.908 52.037 0.004 0.000 0.821 93 A CB 1.073 20.090 19.000 0.027 0.000 1.170 93 A HN 1.650 nan 8.150 nan 0.000 0.490 94 T N -1.558 113.008 114.554 0.021 0.000 2.910 94 T HA 0.693 5.044 4.350 0.001 0.000 0.287 94 T C -0.065 174.646 174.700 0.019 0.000 1.050 94 T CA -0.845 61.269 62.100 0.024 0.000 1.011 94 T CB 0.913 69.789 68.868 0.012 0.000 1.195 94 T HN 0.816 nan 8.240 nan 0.000 0.540 95 R N 0.272 120.778 120.500 0.009 0.000 3.209 95 R HA -0.101 4.240 4.340 0.001 0.000 0.252 95 R C 0.652 176.953 176.300 0.002 0.000 0.958 95 R CA 0.009 56.108 56.100 -0.003 0.000 0.651 95 R CB -1.629 28.671 30.300 -0.000 0.000 1.142 95 R HN 0.548 nan 8.270 nan 0.000 0.441 96 L N 0.091 121.311 121.223 -0.004 0.000 2.456 96 L HA -0.111 4.230 4.340 0.001 0.000 0.224 96 L C 1.847 178.704 176.870 -0.022 0.000 1.148 96 L CA 1.260 56.101 54.840 0.002 0.000 0.825 96 L CB -0.532 41.533 42.059 0.010 0.000 0.937 96 L HN 0.378 nan 8.230 nan 0.000 0.450 97 N N 0.747 119.412 118.700 -0.059 0.000 2.104 97 N HA -0.197 4.544 4.740 0.001 0.000 0.190 97 N C 1.357 176.917 175.510 0.083 0.000 1.024 97 N CA 1.402 54.441 53.050 -0.019 0.000 0.853 97 N CB -0.118 38.384 38.487 0.025 0.000 1.008 97 N HN 0.316 nan 8.380 nan 0.000 0.424 98 D N -0.658 119.778 120.400 0.061 0.000 2.123 98 D HA -0.096 4.545 4.640 0.001 0.000 0.196 98 D C 1.341 177.674 176.300 0.055 0.000 0.992 98 D CA 1.569 55.608 54.000 0.064 0.000 0.833 98 D CB -0.414 40.413 40.800 0.045 0.000 0.954 98 D HN 0.448 nan 8.370 nan 0.000 0.455 99 T N -2.603 111.979 114.554 0.048 0.000 3.228 99 T HA 0.358 4.709 4.350 0.001 0.000 0.278 99 T C 0.306 175.025 174.700 0.032 0.000 1.014 99 T CA -0.456 61.661 62.100 0.028 0.000 0.904 99 T CB -0.066 68.820 68.868 0.031 0.000 1.110 99 T HN 0.075 nan 8.240 nan 0.000 0.541 100 S N 0.339 116.085 115.700 0.076 0.000 2.661 100 S HA 0.805 5.276 4.470 0.001 0.000 0.285 100 S C -1.145 173.549 174.600 0.156 0.000 1.138 100 S CA -1.023 57.246 58.200 0.116 0.000 0.855 100 S CB 1.553 64.859 63.200 0.176 0.000 1.136 100 S HN 0.303 nan 8.310 nan 0.000 0.484 101 I N 1.085 121.719 120.570 0.106 0.000 2.433 101 I HA 0.571 4.742 4.170 0.001 0.000 0.292 101 I C 0.366 176.523 176.117 0.066 0.000 1.001 101 I CA -0.675 60.646 61.300 0.035 0.000 1.119 101 I CB 1.999 39.971 38.000 -0.046 0.000 1.289 101 I HN 0.943 nan 8.210 nan 0.000 0.438 102 G N 7.381 116.151 108.800 -0.050 0.000 2.370 102 G HA2 0.649 4.610 3.960 0.001 0.000 0.317 102 G HA3 0.649 4.610 3.960 0.001 0.000 0.317 102 G C -0.647 174.251 174.900 -0.003 0.000 1.162 102 G CA -0.382 44.433 45.100 -0.475 0.000 0.922 102 G HN 0.463 nan 8.290 nan 0.000 0.454 103 I N 2.152 122.785 120.570 0.106 0.000 2.321 103 I HA 0.253 4.424 4.170 0.001 0.000 0.291 103 I C -0.210 176.021 176.117 0.191 0.000 0.998 103 I CA -0.616 60.791 61.300 0.179 0.000 1.227 103 I CB 1.705 39.774 38.000 0.115 0.000 1.368 103 I HN 0.261 nan 8.210 nan 0.000 0.466 104 E N 7.364 127.664 120.200 0.166 0.000 2.156 104 E HA 0.496 4.847 4.350 0.001 0.000 0.279 104 E C -0.896 175.811 176.600 0.178 0.000 0.965 104 E CA -0.607 55.884 56.400 0.153 0.000 0.789 104 E CB 2.387 32.116 29.700 0.048 0.000 1.098 104 E HN 0.462 nan 8.360 nan 0.000 0.397 105 L N 1.863 123.219 121.223 0.221 0.000 2.317 105 L HA 0.337 4.678 4.340 0.001 0.000 0.281 105 L C 0.642 177.657 176.870 0.241 0.000 1.024 105 L CA -0.710 54.285 54.840 0.258 0.000 0.810 105 L CB 1.459 43.732 42.059 0.358 0.000 1.240 105 L HN 0.399 nan 8.230 nan 0.000 0.427 106 E N 4.342 124.658 120.200 0.192 0.000 2.265 106 E HA 0.090 4.441 4.350 0.001 0.000 0.272 106 E C -1.004 175.639 176.600 0.072 0.000 1.067 106 E CA 0.132 56.607 56.400 0.125 0.000 0.900 106 E CB 0.556 30.341 29.700 0.141 0.000 1.017 106 E HN 0.561 nan 8.360 nan 0.000 0.431 107 N N 3.743 122.444 118.700 0.002 0.000 2.598 107 N HA 0.059 4.800 4.740 0.001 0.000 0.263 107 N C -0.038 175.318 175.510 -0.257 0.000 1.254 107 N CA -0.480 52.462 53.050 -0.180 0.000 0.863 107 N CB 1.433 39.747 38.487 -0.287 0.000 1.586 107 N HN 0.461 nan 8.380 nan 0.000 0.491 108 R N 1.390 121.695 120.500 -0.325 0.000 2.119 108 R HA 0.110 4.451 4.340 0.001 0.000 0.222 108 R C 1.132 177.123 176.300 -0.515 0.000 1.088 108 R CA 1.668 57.576 56.100 -0.320 0.000 0.984 108 R CB -0.446 29.714 30.300 -0.233 0.000 0.884 108 R HN 0.829 nan 8.270 nan 0.000 0.447 109 G N 0.229 108.590 108.800 -0.730 0.000 2.498 109 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 109 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 109 G C -0.574 174.104 174.900 -0.371 0.000 1.170 109 G CA 0.021 44.554 45.100 -0.945 0.000 0.944 109 G HN 0.405 nan 8.290 nan 0.000 0.567 110 W N 0.444 121.453 121.300 -0.485 0.000 2.647 110 W HA 0.870 5.530 4.660 0.000 0.000 0.353 110 W C -0.442 175.898 176.519 -0.299 0.000 1.080 110 W CA -0.880 56.102 57.345 -0.604 0.000 1.208 110 W CB 1.197 29.934 29.460 -1.206 0.000 1.396 110 W HN 0.780 nan 8.180 nan 0.000 0.573 111 Q N 1.130 121.069 119.800 0.231 0.000 2.418 111 Q HA 0.247 4.588 4.340 0.001 0.000 0.282 111 Q C -1.197 175.014 176.000 0.352 0.000 1.044 111 Q CA -0.983 54.967 55.803 0.244 0.000 0.813 111 Q CB 3.629 32.387 28.738 0.033 0.000 1.428 111 Q HN 0.374 nan 8.270 nan 0.000 0.402 112 K N 0.964 121.555 120.400 0.318 0.000 2.349 112 K HA 0.268 4.589 4.320 0.001 0.000 0.288 112 K C -0.594 176.093 176.600 0.145 0.000 1.058 112 K CA 0.040 56.427 56.287 0.166 0.000 0.953 112 K CB 0.906 33.483 32.500 0.127 0.000 0.997 112 K HN 0.268 nan 8.250 nan 0.000 0.477 113 S N 2.757 118.559 115.700 0.171 0.000 2.399 113 S HA 0.468 4.939 4.470 0.001 0.000 0.215 113 S C -0.261 174.453 174.600 0.190 0.000 1.456 113 S CA 0.149 58.486 58.200 0.229 0.000 1.199 113 S CB 0.333 63.780 63.200 0.411 0.000 1.063 113 S HN 0.752 nan 8.310 nan 0.000 0.476 114 A N 2.570 125.453 122.820 0.104 0.000 3.002 114 A HA 0.096 4.417 4.320 0.001 0.000 0.272 114 A C 1.611 179.207 177.584 0.021 0.000 1.421 114 A CA 0.748 52.825 52.037 0.066 0.000 0.766 114 A CB -2.231 16.821 19.000 0.088 0.000 1.034 114 A HN 2.479 nan 8.150 nan 0.000 0.541 115 G N -3.360 105.447 108.800 0.011 0.000 2.189 115 G HA2 -0.054 3.907 3.960 0.001 0.000 0.267 115 G HA3 -0.054 3.907 3.960 0.001 0.000 0.267 115 G C 0.441 175.292 174.900 -0.082 0.000 0.975 115 G CA 0.657 45.743 45.100 -0.022 0.000 0.644 115 G HN 1.943 nan 8.290 nan 0.000 0.537 116 V N 1.320 121.149 119.914 -0.142 0.000 2.318 116 V HA 0.334 4.455 4.120 0.001 0.000 0.271 116 V C 0.965 176.811 176.094 -0.414 0.000 1.030 116 V CA -0.643 61.456 62.300 -0.335 0.000 0.844 116 V CB 1.508 33.009 31.823 -0.537 0.000 1.015 116 V HN 0.327 nan 8.190 nan 0.000 0.460 117 K N 4.763 124.986 120.400 -0.294 0.000 2.046 117 K HA 0.048 4.369 4.320 0.001 0.000 0.248 117 K C -0.948 175.565 176.600 -0.146 0.000 1.123 117 K CA 0.122 56.262 56.287 -0.244 0.000 1.145 117 K CB -0.231 32.041 32.500 -0.380 0.000 1.028 117 K HN 0.537 nan 8.250 nan 0.000 0.354 118 Y N 2.569 122.894 120.300 0.041 0.000 2.334 118 Y HA 0.256 4.807 4.550 0.002 0.000 0.328 118 Y C 0.147 176.085 175.900 0.063 0.000 1.130 118 Y CA -0.563 57.599 58.100 0.104 0.000 1.163 118 Y CB 0.702 39.215 38.460 0.088 0.000 1.207 118 Y HN 0.278 nan 8.280 nan 0.000 0.471 119 F N 0.988 121.154 119.950 0.360 0.000 2.440 119 F HA 0.710 5.238 4.527 0.001 0.000 0.328 119 F C 0.150 176.023 175.800 0.122 0.000 1.070 119 F CA -0.949 57.201 58.000 0.250 0.000 1.011 119 F CB 1.258 40.411 39.000 0.254 0.000 1.226 119 F HN 0.475 nan 8.300 nan 0.000 0.491 120 A N 3.288 126.234 122.820 0.210 0.000 2.292 120 A HA 0.681 5.002 4.320 0.001 0.000 0.319 120 A C -2.609 174.919 177.584 -0.093 0.000 1.206 120 A CA -1.687 50.349 52.037 -0.001 0.000 0.835 120 A CB 0.188 19.110 19.000 -0.131 0.000 1.164 120 A HN 0.380 nan 8.150 nan 0.000 0.505 121 P HA 0.365 nan 4.420 nan 0.000 0.277 121 P C -1.017 176.194 177.300 -0.148 0.000 1.240 121 P CA -0.101 62.993 63.100 -0.011 0.000 0.798 121 P CB 0.447 32.167 31.700 0.034 0.000 0.979 122 F N 0.544 120.497 119.950 0.004 0.000 2.411 122 F HA 0.180 4.707 4.527 0.001 0.000 0.350 122 F C 1.452 177.228 175.800 -0.040 0.000 1.114 122 F CA -0.336 57.658 58.000 -0.009 0.000 1.135 122 F CB 0.451 39.425 39.000 -0.043 0.000 1.120 122 F HN 0.143 nan 8.300 nan 0.000 0.495 123 E N 4.949 125.210 120.200 0.101 0.000 2.415 123 E HA 0.002 4.353 4.350 0.001 0.000 0.263 123 E C -1.596 175.029 176.600 0.041 0.000 0.995 123 E CA -1.175 55.255 56.400 0.049 0.000 0.915 123 E CB 0.515 30.234 29.700 0.031 0.000 0.951 123 E HN 0.353 nan 8.360 nan 0.000 0.449 124 P HA -0.246 nan 4.420 nan 0.000 0.216 124 P C 1.085 178.380 177.300 -0.008 0.000 1.157 124 P CA 2.163 65.254 63.100 -0.015 0.000 0.880 124 P CB 0.162 31.851 31.700 -0.019 0.000 0.791 125 A N -0.759 122.064 122.820 0.005 0.000 2.019 125 A HA -0.270 4.051 4.320 0.001 0.000 0.219 125 A C 2.355 179.958 177.584 0.031 0.000 1.164 125 A CA 1.701 53.745 52.037 0.012 0.000 0.644 125 A CB -1.212 17.795 19.000 0.012 0.000 0.805 125 A HN 0.236 nan 8.150 nan 0.000 0.449 126 Q N -0.547 119.284 119.800 0.050 0.000 2.062 126 Q HA -0.105 4.236 4.340 0.001 0.000 0.196 126 Q C 1.919 177.948 176.000 0.048 0.000 0.967 126 Q CA 1.285 57.138 55.803 0.083 0.000 0.832 126 Q CB -0.139 28.684 28.738 0.143 0.000 0.899 126 Q HN 0.587 nan 8.270 nan 0.000 0.442 127 I N 1.178 121.748 120.570 0.001 0.000 2.127 127 I HA -0.287 3.884 4.170 0.001 0.000 0.241 127 I C 2.318 178.404 176.117 -0.052 0.000 1.075 127 I CA 1.287 62.544 61.300 -0.072 0.000 1.334 127 I CB -1.644 36.261 38.000 -0.159 0.000 1.040 127 I HN 0.320 nan 8.210 nan 0.000 0.405 128 Q N 0.726 120.504 119.800 -0.037 0.000 2.197 128 Q HA -0.207 4.134 4.340 0.001 0.000 0.211 128 Q C 2.363 178.355 176.000 -0.012 0.000 0.993 128 Q CA 2.282 58.070 55.803 -0.026 0.000 0.883 128 Q CB -0.717 28.011 28.738 -0.017 0.000 0.916 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 A N -0.154 122.670 122.820 0.007 0.000 1.930 129 A HA -0.061 4.260 4.320 0.001 0.000 0.215 129 A C 2.073 179.659 177.584 0.005 0.000 1.176 129 A CA 0.970 53.018 52.037 0.019 0.000 0.632 129 A CB -0.483 18.550 19.000 0.054 0.000 0.819 129 A HN 0.342 nan 8.150 nan 0.000 0.445 130 L N 0.205 121.430 121.223 0.004 0.000 2.046 130 L HA -0.109 4.231 4.340 0.001 0.000 0.208 130 L C 2.090 178.940 176.870 -0.034 0.000 1.077 130 L CA 1.658 56.492 54.840 -0.010 0.000 0.747 130 L CB -0.540 41.523 42.059 0.006 0.000 0.896 130 L HN 0.408 nan 8.230 nan 0.000 0.432 131 I N 0.096 120.642 120.570 -0.039 0.000 2.074 131 I HA -0.312 3.859 4.170 0.001 0.000 0.238 131 I C -0.279 175.817 176.117 -0.036 0.000 1.037 131 I CA 2.154 63.431 61.300 -0.039 0.000 1.301 131 I CB -1.832 36.142 38.000 -0.043 0.000 1.016 131 I HN 0.253 nan 8.210 nan 0.000 0.400 132 P HA -0.186 nan 4.420 nan 0.000 0.215 132 P C 1.797 179.062 177.300 -0.059 0.000 1.153 132 P CA 1.266 64.343 63.100 -0.039 0.000 0.853 132 P CB -0.004 31.677 31.700 -0.032 0.000 0.788 133 L N -0.078 121.097 121.223 -0.080 0.000 2.005 133 L HA -0.032 4.309 4.340 0.001 0.000 0.207 133 L C 2.310 179.102 176.870 -0.131 0.000 1.072 133 L CA 2.107 56.861 54.840 -0.143 0.000 0.744 133 L CB -1.706 40.221 42.059 -0.219 0.000 0.895 133 L HN -0.112 nan 8.230 nan 0.000 0.433 134 A N -0.594 122.172 122.820 -0.089 0.000 1.948 134 A HA -0.279 4.042 4.320 0.001 0.000 0.220 134 A C 2.337 179.907 177.584 -0.024 0.000 1.177 134 A CA 2.206 54.218 52.037 -0.043 0.000 0.636 134 A CB -0.587 18.410 19.000 -0.006 0.000 0.815 134 A HN 0.551 nan 8.150 nan 0.000 0.449 135 K N -0.811 119.571 120.400 -0.030 0.000 2.057 135 K HA -0.121 4.200 4.320 0.001 0.000 0.206 135 K C 1.540 178.113 176.600 -0.044 0.000 1.050 135 K CA 1.347 57.621 56.287 -0.022 0.000 0.935 135 K CB -0.257 32.231 32.500 -0.020 0.000 0.715 135 K HN 0.376 nan 8.250 nan 0.000 0.439 136 D N 1.070 121.430 120.400 -0.065 0.000 2.117 136 D HA -0.120 4.520 4.640 0.001 0.000 0.197 136 D C 1.847 178.078 176.300 -0.114 0.000 0.987 136 D CA 1.020 54.966 54.000 -0.089 0.000 0.829 136 D CB -0.132 40.615 40.800 -0.089 0.000 0.961 136 D HN 0.161 nan 8.370 nan 0.000 0.460 137 I N 0.307 120.829 120.570 -0.080 0.000 2.202 137 I HA -0.188 3.983 4.170 0.001 0.000 0.242 137 I C 2.285 178.402 176.117 -0.000 0.000 1.091 137 I CA 0.630 61.911 61.300 -0.033 0.000 1.368 137 I CB -0.176 37.848 38.000 0.040 0.000 1.058 137 I HN -0.041 nan 8.210 nan 0.000 0.410 138 I N 1.101 121.680 120.570 0.015 0.000 2.163 138 I HA -0.312 3.858 4.170 0.001 0.000 0.243 138 I C 2.832 178.923 176.117 -0.043 0.000 1.085 138 I CA 1.553 62.875 61.300 0.036 0.000 1.347 138 I CB -0.503 37.527 38.000 0.050 0.000 1.044 138 I HN 0.189 nan 8.210 nan 0.000 0.408 139 A N 0.599 123.357 122.820 -0.103 0.000 1.902 139 A HA -0.244 4.076 4.320 0.001 0.000 0.217 139 A C 2.410 179.801 177.584 -0.322 0.000 1.181 139 A CA 1.855 53.779 52.037 -0.189 0.000 0.623 139 A CB -0.632 18.286 19.000 -0.137 0.000 0.818 139 A HN 0.352 nan 8.150 nan 0.000 0.443 140 R N -1.887 118.413 120.500 -0.334 0.000 2.073 140 R HA -0.153 4.188 4.340 0.001 0.000 0.234 140 R C 0.975 176.975 176.300 -0.501 0.000 1.134 140 R CA 1.910 57.706 56.100 -0.508 0.000 0.952 140 R CB -0.287 29.564 30.300 -0.748 0.000 0.850 140 R HN 0.568 nan 8.270 nan 0.000 0.433 141 Y N -0.443 119.830 120.300 -0.045 0.000 2.507 141 Y HA 0.235 4.786 4.550 0.001 0.000 0.254 141 Y C -0.331 175.655 175.900 0.143 0.000 1.171 141 Y CA -0.395 57.738 58.100 0.054 0.000 1.238 141 Y CB 0.025 38.522 38.460 0.061 0.000 1.148 141 Y HN 0.126 nan 8.280 nan 0.000 0.525 142 H N -0.197 118.963 119.070 0.151 0.000 2.626 142 H HA -0.176 4.381 4.556 0.001 0.000 0.317 142 H C 0.136 175.547 175.328 0.138 0.000 1.140 142 H CA 0.683 56.808 56.048 0.129 0.000 1.134 142 H CB -1.589 28.250 29.762 0.130 0.000 1.486 142 H HN 0.324 nan 8.280 nan 0.000 0.417 143 I N 1.374 122.067 120.570 0.204 0.000 2.588 143 I HA 0.001 4.172 4.170 0.001 0.000 0.283 143 I C 1.112 177.323 176.117 0.157 0.000 1.119 143 I CA 0.443 61.848 61.300 0.175 0.000 1.419 143 I CB 0.663 38.759 38.000 0.159 0.000 1.394 143 I HN -0.012 nan 8.210 nan 0.000 0.562 144 K N 7.131 127.617 120.400 0.144 0.000 2.118 144 K HA 0.288 4.609 4.320 0.001 0.000 0.267 144 K C -1.823 174.855 176.600 0.130 0.000 0.991 144 K CA -1.554 54.820 56.287 0.145 0.000 0.916 144 K CB 1.116 33.694 32.500 0.130 0.000 1.041 144 K HN 0.224 nan 8.250 nan 0.000 0.455 145 P HA -0.211 nan 4.420 nan 0.000 0.218 145 P C 0.919 178.219 177.300 0.000 0.000 1.149 145 P CA 1.173 64.337 63.100 0.107 0.000 0.817 145 P CB 0.149 31.959 31.700 0.182 0.000 0.785 146 E N 0.029 120.161 120.200 -0.112 0.000 2.515 146 E HA -0.154 4.197 4.350 0.001 0.000 0.201 146 E C 0.385 177.061 176.600 0.127 0.000 1.071 146 E CA 0.996 57.347 56.400 -0.083 0.000 0.880 146 E CB -1.198 28.387 29.700 -0.190 0.000 0.828 146 E HN 0.398 nan 8.360 nan 0.000 0.540 147 N N 0.230 119.002 118.700 0.120 0.000 2.204 147 N HA 0.116 4.857 4.740 0.001 0.000 0.219 147 N C -1.028 174.514 175.510 0.053 0.000 1.151 147 N CA -0.234 52.903 53.050 0.144 0.000 0.867 147 N CB 1.453 40.033 38.487 0.154 0.000 1.043 147 N HN -0.097 nan 8.380 nan 0.000 0.516 148 V N 2.444 122.396 119.914 0.063 0.000 2.348 148 V HA 0.345 4.466 4.120 0.001 0.000 0.270 148 V C 0.286 176.371 176.094 -0.014 0.000 1.037 148 V CA -0.593 61.760 62.300 0.088 0.000 0.872 148 V CB 0.407 32.352 31.823 0.204 0.000 1.002 148 V HN -0.043 nan 8.190 nan 0.000 0.464 149 V N 2.206 122.058 119.914 -0.104 0.000 3.141 149 V HA 1.034 5.155 4.120 0.001 0.000 0.312 149 V C 0.095 176.106 176.094 -0.139 0.000 1.157 149 V CA -1.038 61.073 62.300 -0.316 0.000 1.041 149 V CB 1.897 33.263 31.823 -0.761 0.000 1.071 149 V HN 0.863 nan 8.190 nan 0.000 0.441 150 A N -0.494 122.212 122.820 -0.191 0.000 2.316 150 A HA 0.488 4.808 4.320 0.001 0.000 0.284 150 A C 0.921 178.423 177.584 -0.137 0.000 1.115 150 A CA 0.188 52.185 52.037 -0.067 0.000 0.812 150 A CB -0.175 18.827 19.000 0.004 0.000 1.064 150 A HN 1.224 nan 8.150 nan 0.000 0.489 151 H N 1.677 120.567 119.070 -0.300 0.000 2.353 151 H HA -0.198 4.359 4.556 0.001 0.000 0.298 151 H C 2.016 177.275 175.328 -0.116 0.000 1.103 151 H CA 1.562 57.459 56.048 -0.250 0.000 1.293 151 H CB 0.220 29.834 29.762 -0.246 0.000 1.372 151 H HN 0.748 nan 8.280 nan 0.000 0.501 152 A N 0.667 123.461 122.820 -0.044 0.000 1.972 152 A HA -0.167 4.154 4.320 0.001 0.000 0.219 152 A C 1.930 179.548 177.584 0.056 0.000 1.169 152 A CA 1.604 53.630 52.037 -0.019 0.000 0.635 152 A CB -0.245 18.770 19.000 0.026 0.000 0.810 152 A HN 0.500 nan 8.150 nan 0.000 0.446 153 D N 0.011 120.400 120.400 -0.018 0.000 2.221 153 D HA -0.146 4.495 4.640 0.001 0.000 0.204 153 D C 1.714 177.907 176.300 -0.179 0.000 0.982 153 D CA 1.692 55.609 54.000 -0.139 0.000 0.857 153 D CB -0.180 40.276 40.800 -0.573 0.000 0.934 153 D HN 0.780 nan 8.370 nan 0.000 0.475 154 I N -3.557 116.949 120.570 -0.108 0.000 4.181 154 I HA 0.363 4.534 4.170 0.001 0.000 0.331 154 I C 0.554 176.725 176.117 0.091 0.000 1.312 154 I CA -0.074 61.239 61.300 0.022 0.000 1.146 154 I CB 0.666 38.643 38.000 -0.037 0.000 1.074 154 I HN -0.179 nan 8.210 nan 0.000 0.402 155 A N 2.097 124.955 122.820 0.064 0.000 3.253 155 A HA 0.585 4.905 4.320 0.001 0.000 0.290 155 A C -2.030 175.579 177.584 0.042 0.000 0.950 155 A CA -0.925 51.134 52.037 0.037 0.000 0.986 155 A CB -0.304 18.673 19.000 -0.038 0.000 1.104 155 A HN 0.135 nan 8.150 nan 0.000 0.481 156 P HA -0.149 nan 4.420 nan 0.000 0.222 156 P C 1.241 178.602 177.300 0.102 0.000 1.147 156 P CA 1.106 64.296 63.100 0.150 0.000 0.790 156 P CB 0.317 32.162 31.700 0.242 0.000 0.780 157 Q N -1.030 118.817 119.800 0.079 0.000 2.432 157 Q HA 0.068 4.409 4.340 0.001 0.000 0.205 157 Q C 1.714 177.744 176.000 0.052 0.000 0.945 157 Q CA 0.897 56.738 55.803 0.064 0.000 0.924 157 Q CB 0.073 28.844 28.738 0.055 0.000 1.016 157 Q HN 0.427 nan 8.270 nan 0.000 0.503 158 R N -0.828 119.690 120.500 0.030 0.000 2.383 158 R HA 0.207 4.548 4.340 0.001 0.000 0.205 158 R C 0.200 176.496 176.300 -0.006 0.000 0.875 158 R CA 0.046 56.154 56.100 0.014 0.000 1.039 158 R CB 0.864 31.159 30.300 -0.009 0.000 1.267 158 R HN -0.130 nan 8.270 nan 0.000 0.635 159 K N 0.622 120.985 120.400 -0.062 0.000 2.328 159 K HA 0.242 4.563 4.320 0.001 0.000 0.246 159 K C -0.461 176.144 176.600 0.009 0.000 0.955 159 K CA -0.495 55.726 56.287 -0.110 0.000 0.817 159 K CB 2.036 34.237 32.500 -0.498 0.000 1.208 159 K HN -0.201 nan 8.250 nan 0.000 0.432 160 D N 0.073 120.533 120.400 0.100 0.000 2.422 160 D HA -0.052 4.588 4.640 0.001 0.000 0.218 160 D C -0.316 176.021 176.300 0.062 0.000 1.047 160 D CA 0.493 54.613 54.000 0.201 0.000 0.885 160 D CB 0.355 41.471 40.800 0.527 0.000 1.035 160 D HN 0.569 nan 8.370 nan 0.000 0.502 161 D N 1.347 121.625 120.400 -0.203 0.000 2.443 161 D HA -0.017 4.624 4.640 0.001 0.000 0.239 161 D C -1.946 174.187 176.300 -0.278 0.000 1.136 161 D CA -1.133 52.511 54.000 -0.592 0.000 0.879 161 D CB 1.385 41.483 40.800 -1.170 0.000 1.195 161 D HN 0.058 nan 8.370 nan 0.000 0.443 162 P HA 0.147 nan 4.420 nan 0.000 0.257 162 P C 0.776 178.192 177.300 0.194 0.000 1.281 162 P CA 0.319 63.318 63.100 -0.169 0.000 0.826 162 P CB 0.154 31.506 31.700 -0.580 0.000 1.237 163 G N 2.186 111.009 108.800 0.038 0.000 2.814 163 G HA2 -0.173 3.788 3.960 0.001 0.000 0.677 163 G HA3 -0.173 3.788 3.960 0.001 0.000 0.677 163 G C -1.936 172.818 174.900 -0.244 0.000 1.429 163 G CA -0.248 44.709 45.100 -0.239 0.000 0.868 163 G HN -0.009 nan 8.290 nan 0.000 0.553 164 P HA -0.011 nan 4.420 nan 0.000 0.226 164 P C 1.755 179.034 177.300 -0.035 0.000 1.153 164 P CA 1.078 64.021 63.100 -0.262 0.000 0.777 164 P CB 0.081 31.524 31.700 -0.429 0.000 0.794 165 L N -2.204 119.038 121.223 0.032 0.000 2.592 165 L HA 0.190 4.531 4.340 0.001 0.000 0.227 165 L C 1.163 178.125 176.870 0.155 0.000 1.127 165 L CA -0.394 54.546 54.840 0.167 0.000 0.884 165 L CB -0.515 41.706 42.059 0.269 0.000 1.065 165 L HN -0.129 nan 8.230 nan 0.000 0.457 166 F N 4.251 124.099 119.950 -0.171 0.000 2.504 166 F HA 0.207 4.735 4.527 0.001 0.000 0.369 166 F C -1.628 173.788 175.800 -0.640 0.000 1.082 166 F CA -2.347 55.203 58.000 -0.749 0.000 1.216 166 F CB 0.616 38.990 39.000 -1.043 0.000 1.108 166 F HN -0.139 nan 8.300 nan 0.000 0.554 167 P HA 0.024 nan 4.420 nan 0.000 0.244 167 P C 0.006 176.865 177.300 -0.735 0.000 1.769 167 P CA 0.137 62.779 63.100 -0.763 0.000 1.102 167 P CB -0.339 30.963 31.700 -0.663 0.000 1.937 168 W N 1.190 122.259 121.300 -0.386 0.000 2.363 168 W HA -0.119 4.542 4.660 0.001 0.000 0.296 168 W C 2.608 178.837 176.519 -0.484 0.000 1.212 168 W CA 0.816 57.992 57.345 -0.283 0.000 1.260 168 W CB -0.455 28.921 29.460 -0.140 0.000 1.131 168 W HN 0.294 nan 8.180 nan 0.000 0.530 169 Q N 0.587 120.019 119.800 -0.613 0.000 2.049 169 Q HA -0.268 4.073 4.340 0.001 0.000 0.198 169 Q C 2.343 178.035 176.000 -0.514 0.000 0.971 169 Q CA 1.559 56.740 55.803 -1.037 0.000 0.833 169 Q CB -0.479 27.509 28.738 -1.250 0.000 0.896 169 Q HN 0.342 nan 8.270 nan 0.000 0.434 170 Q N 0.181 119.758 119.800 -0.372 0.000 2.197 170 Q HA -0.200 4.141 4.340 0.001 0.000 0.207 170 Q C 1.963 177.842 176.000 -0.202 0.000 0.984 170 Q CA 1.417 57.067 55.803 -0.256 0.000 0.869 170 Q CB -0.066 28.520 28.738 -0.253 0.000 0.906 170 Q HN 0.498 nan 8.270 nan 0.000 0.426 171 L N -0.291 120.808 121.223 -0.206 0.000 2.179 171 L HA -0.043 4.297 4.340 0.001 0.000 0.208 171 L C 2.516 179.382 176.870 -0.006 0.000 1.096 171 L CA 0.635 55.414 54.840 -0.101 0.000 0.779 171 L CB -0.433 41.577 42.059 -0.082 0.000 0.922 171 L HN 0.248 nan 8.230 nan 0.000 0.443 172 A N -0.293 122.522 122.820 -0.008 0.000 1.902 172 A HA -0.257 4.063 4.320 0.001 0.000 0.217 172 A C 2.146 179.765 177.584 0.058 0.000 1.181 172 A CA 1.390 53.481 52.037 0.089 0.000 0.623 172 A CB -0.459 18.613 19.000 0.121 0.000 0.818 172 A HN 0.417 nan 8.150 nan 0.000 0.443 173 Q N -0.557 119.231 119.800 -0.020 0.000 2.376 173 Q HA -0.167 4.174 4.340 0.001 0.000 0.211 173 Q C 0.939 176.947 176.000 0.012 0.000 0.986 173 Q CA 1.329 57.129 55.803 -0.005 0.000 0.886 173 Q CB -0.018 28.693 28.738 -0.044 0.000 0.927 173 Q HN 0.646 nan 8.270 nan 0.000 0.457 174 Q N -1.229 118.578 119.800 0.012 0.000 2.189 174 Q HA 0.185 4.526 4.340 0.001 0.000 0.221 174 Q C 0.525 176.552 176.000 0.045 0.000 0.848 174 Q CA 0.479 56.292 55.803 0.017 0.000 1.007 174 Q CB 1.103 29.837 28.738 -0.007 0.000 1.116 174 Q HN 0.429 nan 8.270 nan 0.000 0.481 175 G N 1.880 110.726 108.800 0.077 0.000 2.225 175 G HA2 -0.266 3.695 3.960 0.001 0.000 0.267 175 G HA3 -0.266 3.695 3.960 0.001 0.000 0.267 175 G C 0.150 175.121 174.900 0.119 0.000 1.024 175 G CA 0.126 45.289 45.100 0.105 0.000 0.784 175 G HN 0.424 nan 8.290 nan 0.000 0.507 176 I N 1.077 121.723 120.570 0.126 0.000 2.388 176 I HA 0.541 4.712 4.170 0.001 0.000 0.281 176 I C 0.957 177.218 176.117 0.239 0.000 1.046 176 I CA 0.107 61.498 61.300 0.151 0.000 1.187 176 I CB 0.718 38.781 38.000 0.106 0.000 1.351 176 I HN 0.754 nan 8.210 nan 0.000 0.472 177 G N 4.290 113.241 108.800 0.252 0.000 2.746 177 G HA2 0.053 4.014 3.960 0.001 0.000 0.685 177 G HA3 0.053 4.014 3.960 0.001 0.000 0.685 177 G C -0.395 174.694 174.900 0.316 0.000 1.350 177 G CA -0.441 44.836 45.100 0.295 0.000 0.837 177 G HN 0.906 nan 8.290 nan 0.000 0.564 178 A N 0.819 123.791 122.820 0.253 0.000 2.371 178 A HA 0.705 5.025 4.320 0.001 0.000 0.257 178 A C 0.017 177.981 177.584 0.633 0.000 1.089 178 A CA 0.507 52.646 52.037 0.170 0.000 0.794 178 A CB 0.694 19.473 19.000 -0.369 0.000 1.029 178 A HN 1.884 nan 8.150 nan 0.000 0.488 179 W N 3.308 124.859 121.300 0.419 0.000 3.953 179 W HA 0.315 4.976 4.660 0.001 0.000 0.286 179 W C -2.997 173.714 176.519 0.321 0.000 1.256 179 W CA -1.264 56.311 57.345 0.383 0.000 1.244 179 W CB 1.848 31.504 29.460 0.326 0.000 1.262 179 W HN 0.627 nan 8.180 nan 0.000 0.522 180 P HA 0.118 nan 4.420 nan 0.000 0.274 180 P C -0.443 176.923 177.300 0.111 0.000 1.246 180 P CA 0.108 63.212 63.100 0.007 0.000 0.795 180 P CB 1.171 32.767 31.700 -0.173 0.000 1.006 181 D N 0.034 120.487 120.400 0.089 0.000 2.351 181 D HA 0.213 4.854 4.640 0.001 0.000 0.251 181 D C 1.310 177.670 176.300 0.100 0.000 1.137 181 D CA -0.105 53.958 54.000 0.106 0.000 0.879 181 D CB 1.009 41.848 40.800 0.065 0.000 1.181 181 D HN 0.308 nan 8.370 nan 0.000 0.448 182 A N 3.291 126.186 122.820 0.124 0.000 1.933 182 A HA -0.260 4.061 4.320 0.001 0.000 0.218 182 A C 1.867 179.509 177.584 0.097 0.000 1.175 182 A CA 1.435 53.541 52.037 0.115 0.000 0.628 182 A CB -0.286 18.792 19.000 0.130 0.000 0.814 182 A HN 0.475 nan 8.150 nan 0.000 0.444 183 Q N -0.240 119.611 119.800 0.085 0.000 2.061 183 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 183 Q C 2.165 178.228 176.000 0.105 0.000 0.984 183 Q CA 1.695 57.542 55.803 0.074 0.000 0.846 183 Q CB -0.293 28.468 28.738 0.039 0.000 0.902 183 Q HN 0.455 nan 8.270 nan 0.000 0.421 184 R N -0.123 120.444 120.500 0.113 0.000 2.115 184 R HA 0.024 4.365 4.340 0.001 0.000 0.226 184 R C 2.260 178.753 176.300 0.322 0.000 1.100 184 R CA 0.655 56.870 56.100 0.193 0.000 0.980 184 R CB -0.947 29.455 30.300 0.170 0.000 0.875 184 R HN 0.196 nan 8.270 nan 0.000 0.445 185 V N 2.413 122.447 119.914 0.201 0.000 2.295 185 V HA -0.260 3.861 4.120 0.001 0.000 0.246 185 V C 2.404 178.593 176.094 0.159 0.000 1.049 185 V CA 1.876 64.273 62.300 0.163 0.000 1.024 185 V CB -0.620 31.240 31.823 0.062 0.000 0.648 185 V HN 0.386 nan 8.190 nan 0.000 0.447 186 N N -0.124 118.655 118.700 0.132 0.000 2.069 186 N HA -0.240 4.501 4.740 0.001 0.000 0.191 186 N C 1.968 177.538 175.510 0.100 0.000 1.031 186 N CA 2.097 55.205 53.050 0.097 0.000 0.852 186 N CB -0.279 38.264 38.487 0.093 0.000 1.018 186 N HN 0.463 nan 8.380 nan 0.000 0.423 187 F N 0.994 120.926 119.950 -0.031 0.000 2.095 187 F HA -0.205 4.323 4.527 0.001 0.000 0.298 187 F C 1.834 177.540 175.800 -0.157 0.000 1.104 187 F CA 1.515 59.437 58.000 -0.129 0.000 1.232 187 F CB -0.786 38.080 39.000 -0.224 0.000 0.987 187 F HN 0.067 nan 8.300 nan 0.000 0.475 188 Y N -0.156 120.122 120.300 -0.038 0.000 2.509 188 Y HA -0.060 4.491 4.550 0.001 0.000 0.293 188 Y C 2.288 178.094 175.900 -0.156 0.000 1.133 188 Y CA 0.766 58.776 58.100 -0.150 0.000 1.283 188 Y CB -0.498 37.954 38.460 -0.014 0.000 1.001 188 Y HN 0.117 nan 8.280 nan 0.000 0.555 189 L N -0.472 120.757 121.223 0.010 0.000 2.083 189 L HA -0.155 4.186 4.340 0.001 0.000 0.209 189 L C 1.629 178.450 176.870 -0.082 0.000 1.083 189 L CA 1.104 55.929 54.840 -0.026 0.000 0.752 189 L CB -0.474 41.574 42.059 -0.018 0.000 0.899 189 L HN 0.265 nan 8.230 nan 0.000 0.433 190 A N -0.182 122.543 122.820 -0.157 0.000 2.869 190 A HA -0.148 4.173 4.320 0.001 0.000 0.280 190 A C 1.173 178.692 177.584 -0.108 0.000 1.458 190 A CA 0.689 52.611 52.037 -0.193 0.000 0.776 190 A CB -2.298 16.579 19.000 -0.206 0.000 1.028 190 A HN 1.030 nan 8.150 nan 0.000 0.547 191 G N -1.736 107.019 108.800 -0.075 0.000 2.283 191 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 191 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 191 G C 0.171 175.049 174.900 -0.037 0.000 1.029 191 G CA 1.138 46.211 45.100 -0.045 0.000 0.840 191 G HN 1.225 nan 8.290 nan 0.000 0.505 192 R N -0.229 120.247 120.500 -0.040 0.000 2.528 192 R HA 0.638 4.979 4.340 0.001 0.000 0.271 192 R C 0.862 177.146 176.300 -0.026 0.000 1.056 192 R CA -0.054 56.028 56.100 -0.030 0.000 1.117 192 R CB 0.794 31.075 30.300 -0.031 0.000 1.085 192 R HN 0.482 nan 8.270 nan 0.000 0.530 193 A N 3.554 126.365 122.820 -0.015 0.000 2.488 193 A HA 0.174 4.495 4.320 0.001 0.000 0.249 193 A C -1.461 176.096 177.584 -0.045 0.000 1.083 193 A CA -1.324 50.706 52.037 -0.013 0.000 0.768 193 A CB -0.002 19.008 19.000 0.016 0.000 1.017 193 A HN 0.566 nan 8.150 nan 0.000 0.496 194 P HA -0.217 nan 4.420 nan 0.000 0.218 194 P C 0.592 177.705 177.300 -0.312 0.000 1.154 194 P CA 1.727 64.679 63.100 -0.247 0.000 0.872 194 P CB -0.154 31.314 31.700 -0.386 0.000 0.790 195 H N -1.621 117.456 119.070 0.011 0.000 2.538 195 H HA 0.176 4.733 4.556 0.001 0.000 0.286 195 H C 0.156 175.486 175.328 0.004 0.000 1.035 195 H CA 0.237 56.290 56.048 0.008 0.000 1.169 195 H CB -0.650 29.116 29.762 0.007 0.000 1.417 195 H HN 0.090 nan 8.280 nan 0.000 0.567 196 T N 4.268 118.858 114.554 0.059 0.000 2.817 196 T HA 0.091 4.442 4.350 0.001 0.000 0.295 196 T C -2.189 172.529 174.700 0.030 0.000 0.958 196 T CA -1.078 61.045 62.100 0.038 0.000 1.157 196 T CB 0.983 69.858 68.868 0.012 0.000 0.898 196 T HN 0.142 nan 8.240 nan 0.000 0.536 197 P HA 0.203 nan 4.420 nan 0.000 0.266 197 P C -0.771 176.533 177.300 0.006 0.000 1.193 197 P CA -0.156 62.956 63.100 0.019 0.000 0.770 197 P CB 0.505 32.213 31.700 0.014 0.000 0.836 198 V N 1.922 121.837 119.914 0.002 0.000 2.971 198 V HA 0.170 4.291 4.120 0.001 0.000 0.309 198 V C -0.277 175.809 176.094 -0.013 0.000 1.130 198 V CA -0.779 61.516 62.300 -0.009 0.000 0.964 198 V CB 2.327 34.142 31.823 -0.013 0.000 1.029 198 V HN 0.574 nan 8.190 nan 0.000 0.427 199 D N 2.250 122.640 120.400 -0.018 0.000 2.502 199 D HA -0.047 4.593 4.640 0.001 0.000 0.249 199 D C 1.149 177.434 176.300 -0.025 0.000 1.188 199 D CA 0.625 54.613 54.000 -0.020 0.000 0.890 199 D CB 1.457 42.244 40.800 -0.022 0.000 1.140 199 D HN 0.686 nan 8.370 nan 0.000 0.505 200 T N 3.768 118.310 114.554 -0.020 0.000 2.699 200 T HA -0.186 4.165 4.350 0.001 0.000 0.268 200 T C 1.809 176.489 174.700 -0.033 0.000 1.036 200 T CA 1.685 63.772 62.100 -0.023 0.000 1.147 200 T CB -0.068 68.791 68.868 -0.015 0.000 0.862 200 T HN 0.627 nan 8.240 nan 0.000 0.446 201 A N 1.102 123.904 122.820 -0.030 0.000 1.930 201 A HA -0.040 4.281 4.320 0.001 0.000 0.217 201 A C 2.624 180.181 177.584 -0.045 0.000 1.175 201 A CA 1.715 53.732 52.037 -0.033 0.000 0.627 201 A CB -0.822 18.162 19.000 -0.026 0.000 0.815 201 A HN 0.420 nan 8.150 nan 0.000 0.443 202 S N -0.566 115.107 115.700 -0.045 0.000 2.370 202 S HA -0.167 4.303 4.470 0.001 0.000 0.226 202 S C 1.851 176.403 174.600 -0.080 0.000 1.033 202 S CA 1.620 59.787 58.200 -0.056 0.000 1.011 202 S CB -0.366 62.805 63.200 -0.049 0.000 0.852 202 S HN 0.501 nan 8.310 nan 0.000 0.457 203 L N 1.447 122.619 121.223 -0.084 0.000 2.109 203 L HA 0.110 4.451 4.340 0.001 0.000 0.207 203 L C 1.893 178.675 176.870 -0.148 0.000 1.086 203 L CA 1.406 56.172 54.840 -0.122 0.000 0.760 203 L CB -0.510 41.487 42.059 -0.103 0.000 0.910 203 L HN 0.263 nan 8.230 nan 0.000 0.437 204 L N -0.594 120.565 121.223 -0.106 0.000 2.046 204 L HA -0.219 4.122 4.340 0.001 0.000 0.208 204 L C 2.602 179.416 176.870 -0.094 0.000 1.077 204 L CA 1.603 56.384 54.840 -0.098 0.000 0.747 204 L CB -0.684 41.340 42.059 -0.058 0.000 0.896 204 L HN 0.404 nan 8.230 nan 0.000 0.432 205 E N 0.568 120.718 120.200 -0.083 0.000 2.077 205 E HA -0.228 4.123 4.350 0.001 0.000 0.193 205 E C 2.347 178.890 176.600 -0.096 0.000 0.989 205 E CA 1.185 57.539 56.400 -0.075 0.000 0.800 205 E CB -0.012 29.650 29.700 -0.063 0.000 0.746 205 E HN 0.485 nan 8.360 nan 0.000 0.452 206 L N 0.521 121.666 121.223 -0.129 0.000 2.046 206 L HA -0.204 4.136 4.340 0.001 0.000 0.208 206 L C 2.626 179.389 176.870 -0.178 0.000 1.077 206 L CA 0.850 55.591 54.840 -0.164 0.000 0.747 206 L CB -0.373 41.556 42.059 -0.218 0.000 0.896 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 L N -0.670 120.427 121.223 -0.211 0.000 2.072 207 L HA -0.128 4.213 4.340 0.001 0.000 0.205 207 L C 2.910 179.791 176.870 0.017 0.000 1.079 207 L CA 0.914 55.637 54.840 -0.194 0.000 0.752 207 L CB -0.689 41.158 42.059 -0.353 0.000 0.906 207 L HN 0.210 nan 8.230 nan 0.000 0.436 208 A N 0.223 123.028 122.820 -0.026 0.000 1.873 208 A HA -0.221 4.100 4.320 0.001 0.000 0.218 208 A C 2.343 179.874 177.584 -0.088 0.000 1.193 208 A CA 1.523 53.543 52.037 -0.028 0.000 0.629 208 A CB -0.465 18.511 19.000 -0.040 0.000 0.826 208 A HN 0.262 nan 8.150 nan 0.000 0.447 209 R N -1.942 118.505 120.500 -0.088 0.000 2.120 209 R HA -0.123 4.218 4.340 0.001 0.000 0.234 209 R C 1.953 178.173 176.300 -0.133 0.000 1.123 209 R CA 1.495 57.529 56.100 -0.109 0.000 0.975 209 R CB -0.985 29.267 30.300 -0.082 0.000 0.866 209 R HN 0.756 nan 8.270 nan 0.000 0.446 210 Y N 0.097 120.261 120.300 -0.228 0.000 2.263 210 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 210 Y C 1.543 177.108 175.900 -0.557 0.000 1.130 210 Y CA 1.769 59.703 58.100 -0.276 0.000 1.179 210 Y CB 0.205 38.547 38.460 -0.197 0.000 0.998 210 Y HN 0.236 nan 8.280 nan 0.000 0.532 211 G N -3.202 105.178 108.800 -0.699 0.000 3.987 211 G HA2 -0.137 3.823 3.960 0.001 0.000 0.220 211 G HA3 -0.137 3.823 3.960 0.001 0.000 0.220 211 G C -0.611 173.797 174.900 -0.820 0.000 0.871 211 G CA -0.531 43.759 45.100 -1.350 0.000 0.881 211 G HN 0.135 nan 8.290 nan 0.000 0.674 212 Y N 1.847 122.003 120.300 -0.239 0.000 2.425 212 Y HA 0.391 4.942 4.550 0.001 0.000 0.331 212 Y C 0.640 176.552 175.900 0.020 0.000 1.157 212 Y CA -0.134 58.010 58.100 0.074 0.000 1.372 212 Y CB 0.823 39.355 38.460 0.119 0.000 1.253 212 Y HN 0.066 nan 8.280 nan 0.000 0.536 213 D N 3.100 123.627 120.400 0.212 0.000 2.348 213 D HA 0.157 4.798 4.640 0.001 0.000 0.259 213 D C -1.224 175.143 176.300 0.113 0.000 1.296 213 D CA 0.244 54.318 54.000 0.123 0.000 0.931 213 D CB 0.093 40.967 40.800 0.124 0.000 1.067 213 D HN 0.194 nan 8.370 nan 0.000 0.503 214 V N 4.929 124.881 119.914 0.065 0.000 2.349 214 V HA 0.276 4.397 4.120 0.001 0.000 0.284 214 V C 0.417 176.523 176.094 0.019 0.000 1.014 214 V CA -0.913 61.412 62.300 0.043 0.000 0.826 214 V CB 1.332 33.170 31.823 0.025 0.000 1.009 214 V HN 0.336 nan 8.190 nan 0.000 0.431 215 K N 5.647 126.060 120.400 0.021 0.000 2.090 215 K HA 0.549 4.869 4.320 0.001 0.000 0.250 215 K C -2.357 174.245 176.600 0.005 0.000 1.004 215 K CA -1.432 54.862 56.287 0.011 0.000 0.919 215 K CB 0.678 33.187 32.500 0.015 0.000 1.045 215 K HN 0.428 nan 8.250 nan 0.000 0.471 216 P HA 0.123 nan 4.420 nan 0.000 0.282 216 P C -1.215 176.085 177.300 0.000 0.000 1.249 216 P CA -0.140 62.958 63.100 -0.002 0.000 0.806 216 P CB 0.572 32.269 31.700 -0.005 0.000 0.984 217 D N 0.754 121.153 120.400 -0.001 0.000 3.133 217 D HA -0.140 4.501 4.640 0.001 0.000 0.239 217 D C -0.229 176.073 176.300 0.005 0.000 1.136 217 D CA 0.989 54.989 54.000 0.001 0.000 0.898 217 D CB -0.842 39.958 40.800 0.000 0.000 0.959 217 D HN 0.439 nan 8.370 nan 0.000 0.415 218 M N 0.333 119.936 119.600 0.006 0.000 2.478 218 M HA 0.217 4.697 4.480 0.001 0.000 0.327 218 M C 1.153 177.459 176.300 0.009 0.000 1.187 218 M CA -0.532 54.774 55.300 0.011 0.000 1.022 218 M CB 1.686 34.295 32.600 0.015 0.000 1.629 218 M HN 0.133 nan 8.290 nan 0.000 0.461 219 T N -1.307 113.254 114.554 0.012 0.000 2.898 219 T HA 0.222 4.573 4.350 0.001 0.000 0.301 219 T C -2.164 172.543 174.700 0.011 0.000 1.049 219 T CA -1.468 60.638 62.100 0.011 0.000 1.095 219 T CB 0.461 69.337 68.868 0.012 0.000 0.976 219 T HN 0.381 nan 8.240 nan 0.000 0.539 220 P HA -0.154 nan 4.420 nan 0.000 0.217 220 P C 1.689 178.997 177.300 0.014 0.000 1.151 220 P CA 1.037 64.142 63.100 0.009 0.000 0.849 220 P CB 0.037 31.741 31.700 0.006 0.000 0.787 221 R N 0.219 120.728 120.500 0.016 0.000 2.081 221 R HA -0.163 4.178 4.340 0.001 0.000 0.235 221 R C 2.055 178.372 176.300 0.028 0.000 1.131 221 R CA 1.655 57.767 56.100 0.021 0.000 0.960 221 R CB -0.355 29.957 30.300 0.019 0.000 0.856 221 R HN 0.253 nan 8.270 nan 0.000 0.436 222 E N 0.049 120.266 120.200 0.027 0.000 2.106 222 E HA -0.211 4.140 4.350 0.001 0.000 0.192 222 E C 2.162 178.783 176.600 0.035 0.000 0.984 222 E CA 1.113 57.533 56.400 0.034 0.000 0.806 222 E CB -0.005 29.713 29.700 0.030 0.000 0.750 222 E HN 0.488 nan 8.360 nan 0.000 0.458 223 Q N 0.391 120.205 119.800 0.024 0.000 2.124 223 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 223 Q C 2.217 178.231 176.000 0.023 0.000 0.977 223 Q CA 0.932 56.745 55.803 0.018 0.000 0.850 223 Q CB -0.120 28.623 28.738 0.008 0.000 0.901 223 Q HN 0.204 nan 8.270 nan 0.000 0.429 224 R N 0.220 120.738 120.500 0.030 0.000 2.075 224 R HA -0.016 4.325 4.340 0.001 0.000 0.232 224 R C 2.352 178.688 176.300 0.060 0.000 1.126 224 R CA 0.634 56.758 56.100 0.041 0.000 0.963 224 R CB -0.020 30.303 30.300 0.038 0.000 0.858 224 R HN 0.141 nan 8.270 nan 0.000 0.435 225 R N 0.393 120.931 120.500 0.063 0.000 2.083 225 R HA -0.118 4.223 4.340 0.001 0.000 0.237 225 R C 2.303 178.660 176.300 0.096 0.000 1.137 225 R CA 1.204 57.354 56.100 0.083 0.000 0.951 225 R CB -0.930 29.417 30.300 0.078 0.000 0.851 225 R HN 0.117 nan 8.270 nan 0.000 0.434 226 V N 1.595 121.555 119.914 0.077 0.000 2.233 226 V HA -0.253 3.867 4.120 0.001 0.000 0.247 226 V C 2.463 178.549 176.094 -0.013 0.000 1.050 226 V CA 1.925 64.263 62.300 0.063 0.000 1.010 226 V CB -0.459 31.391 31.823 0.045 0.000 0.637 226 V HN 0.205 nan 8.190 nan 0.000 0.444 227 I N -0.718 119.849 120.570 -0.005 0.000 2.264 227 I HA -0.346 3.825 4.170 0.001 0.000 0.248 227 I C 2.485 178.672 176.117 0.116 0.000 1.111 227 I CA 2.122 63.437 61.300 0.025 0.000 1.382 227 I CB -0.324 37.696 38.000 0.033 0.000 1.060 227 I HN 0.347 nan 8.210 nan 0.000 0.418 228 M N 0.606 120.278 119.600 0.119 0.000 2.086 228 M HA -0.212 4.269 4.480 0.001 0.000 0.261 228 M C 2.482 178.879 176.300 0.163 0.000 1.067 228 M CA 2.144 57.542 55.300 0.164 0.000 1.116 228 M CB -0.144 32.551 32.600 0.159 0.000 1.348 228 M HN 0.258 nan 8.290 nan 0.000 0.407 229 A N 0.447 123.364 122.820 0.161 0.000 1.873 229 A HA -0.270 4.051 4.320 0.001 0.000 0.218 229 A C 1.973 179.713 177.584 0.261 0.000 1.193 229 A CA 2.145 54.310 52.037 0.213 0.000 0.629 229 A CB -1.493 17.694 19.000 0.312 0.000 0.826 229 A HN 0.720 nan 8.150 nan 0.000 0.447 230 F N 0.710 120.670 119.950 0.016 0.000 2.126 230 F HA -0.220 4.309 4.527 0.002 0.000 0.299 230 F C 2.458 178.356 175.800 0.163 0.000 1.096 230 F CA 2.284 60.311 58.000 0.044 0.000 1.255 230 F CB -0.541 38.253 39.000 -0.343 0.000 0.997 230 F HN 0.357 nan 8.300 nan 0.000 0.479 231 Q N -0.249 119.568 119.800 0.029 0.000 2.084 231 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 231 Q C 2.313 178.327 176.000 0.022 0.000 0.978 231 Q CA 2.138 57.936 55.803 -0.009 0.000 0.844 231 Q CB -0.291 28.544 28.738 0.162 0.000 0.898 231 Q HN 0.489 nan 8.270 nan 0.000 0.426 232 M N -0.907 118.708 119.600 0.025 0.000 2.149 232 M HA -0.241 4.239 4.480 0.001 0.000 0.261 232 M C 1.967 178.272 176.300 0.010 0.000 1.064 232 M CA 1.686 56.941 55.300 -0.076 0.000 1.102 232 M CB -0.366 32.121 32.600 -0.188 0.000 1.369 232 M HN 0.349 nan 8.290 nan 0.000 0.408 233 H N -0.889 118.078 119.070 -0.171 0.000 2.317 233 H HA -0.064 4.493 4.556 0.001 0.000 0.304 233 H C 1.258 176.268 175.328 -0.530 0.000 1.067 233 H CA 1.540 57.300 56.048 -0.479 0.000 1.352 233 H CB 0.360 29.569 29.762 -0.922 0.000 1.398 233 H HN 0.222 nan 8.280 nan 0.000 0.510 234 F N -1.204 118.641 119.950 -0.175 0.000 2.717 234 F HA 0.331 4.859 4.527 0.002 0.000 0.297 234 F C 1.083 176.676 175.800 -0.345 0.000 1.113 234 F CA 0.048 57.773 58.000 -0.458 0.000 1.319 234 F CB 0.971 39.334 39.000 -1.062 0.000 1.097 234 F HN -0.032 nan 8.300 nan 0.000 0.595 235 R N 0.984 121.459 120.500 -0.043 0.000 2.640 235 R HA 0.214 4.554 4.340 0.001 0.000 0.240 235 R C -2.508 173.879 176.300 0.144 0.000 1.519 235 R CA -1.020 55.109 56.100 0.049 0.000 1.570 235 R CB 0.222 30.515 30.300 -0.012 0.000 1.446 235 R HN -0.064 nan 8.270 nan 0.000 0.738 236 P HA -0.042 nan 4.420 nan 0.000 0.234 236 P C 0.996 178.478 177.300 0.303 0.000 1.167 236 P CA 0.876 64.123 63.100 0.246 0.000 0.763 236 P CB 0.092 31.909 31.700 0.195 0.000 0.835 237 T N -2.819 111.869 114.554 0.222 0.000 2.962 237 T HA 0.017 4.368 4.350 0.001 0.000 0.270 237 T C 0.662 175.439 174.700 0.129 0.000 1.088 237 T CA 0.419 62.627 62.100 0.179 0.000 1.127 237 T CB -0.365 68.595 68.868 0.154 0.000 0.883 237 T HN 0.027 nan 8.240 nan 0.000 0.493 238 L N 1.233 122.538 121.223 0.137 0.000 2.580 238 L HA 0.446 4.787 4.340 0.001 0.000 0.266 238 L C -1.674 175.238 176.870 0.070 0.000 0.955 238 L CA -1.362 53.480 54.840 0.003 0.000 0.886 238 L CB 1.575 43.667 42.059 0.055 0.000 1.263 238 L HN 0.338 nan 8.230 nan 0.000 0.406 239 Y N 2.251 122.591 120.300 0.066 0.000 2.577 239 Y HA 0.408 4.959 4.550 0.001 0.000 0.307 239 Y C 0.666 176.598 175.900 0.053 0.000 0.940 239 Y CA -0.519 57.618 58.100 0.062 0.000 1.132 239 Y CB -0.686 37.809 38.460 0.059 0.000 1.184 239 Y HN 0.671 nan 8.280 nan 0.000 0.611 240 N N 0.414 119.108 118.700 -0.010 0.000 2.461 240 N HA 0.174 4.915 4.740 0.001 0.000 0.188 240 N C 1.488 177.027 175.510 0.048 0.000 1.134 240 N CA 0.406 53.450 53.050 -0.011 0.000 0.878 240 N CB 0.001 38.451 38.487 -0.062 0.000 0.972 240 N HN 0.643 nan 8.380 nan 0.000 0.456 241 G N 0.369 109.223 108.800 0.089 0.000 2.153 241 G HA2 -0.263 3.697 3.960 0.001 0.000 0.252 241 G HA3 -0.263 3.697 3.960 0.001 0.000 0.252 241 G C -0.510 174.422 174.900 0.054 0.000 0.994 241 G CA 0.059 45.208 45.100 0.082 0.000 0.698 241 G HN 0.495 nan 8.290 nan 0.000 0.521 242 E N -0.090 120.139 120.200 0.048 0.000 2.242 242 E HA 0.623 4.974 4.350 0.001 0.000 0.275 242 E C 0.371 176.999 176.600 0.047 0.000 1.002 242 E CA -0.037 56.385 56.400 0.037 0.000 0.841 242 E CB 1.707 31.423 29.700 0.027 0.000 1.109 242 E HN 0.694 nan 8.360 nan 0.000 0.394 243 A N 2.855 125.693 122.820 0.031 0.000 2.309 243 A HA 0.413 4.734 4.320 0.001 0.000 0.290 243 A C -0.440 177.161 177.584 0.028 0.000 1.206 243 A CA -0.467 51.584 52.037 0.024 0.000 0.850 243 A CB 0.028 19.028 19.000 0.000 0.000 1.118 243 A HN 0.631 nan 8.150 nan 0.000 0.523 244 D N 0.701 121.121 120.400 0.033 0.000 2.596 244 D HA 0.527 5.168 4.640 0.001 0.000 0.234 244 D C 0.675 176.976 176.300 0.001 0.000 1.181 244 D CA -0.028 53.988 54.000 0.028 0.000 0.856 244 D CB 1.065 41.904 40.800 0.064 0.000 1.498 244 D HN 0.406 nan 8.370 nan 0.000 0.446 245 A N 0.833 123.646 122.820 -0.013 0.000 1.940 245 A HA -0.330 3.991 4.320 0.001 0.000 0.221 245 A C 1.858 179.422 177.584 -0.033 0.000 1.190 245 A CA 2.513 54.535 52.037 -0.026 0.000 0.647 245 A CB -1.018 17.963 19.000 -0.031 0.000 0.821 245 A HN 0.805 nan 8.150 nan 0.000 0.457 246 E N -1.204 118.963 120.200 -0.055 0.000 2.047 246 E HA -0.150 4.201 4.350 0.001 0.000 0.191 246 E C 2.007 178.599 176.600 -0.014 0.000 0.987 246 E CA 1.580 57.948 56.400 -0.054 0.000 0.799 246 E CB -0.268 29.366 29.700 -0.111 0.000 0.752 246 E HN 0.541 nan 8.360 nan 0.000 0.449 247 T N 1.170 115.735 114.554 0.018 0.000 2.684 247 T HA -0.270 4.081 4.350 0.001 0.000 0.267 247 T C 1.850 176.594 174.700 0.073 0.000 1.036 247 T CA 1.767 63.924 62.100 0.096 0.000 1.148 247 T CB -0.334 68.611 68.868 0.128 0.000 0.863 247 T HN 0.348 nan 8.240 nan 0.000 0.436 248 Q N 0.893 120.689 119.800 -0.005 0.000 2.050 248 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 248 Q C 2.540 178.483 176.000 -0.095 0.000 0.980 248 Q CA 1.597 57.358 55.803 -0.070 0.000 0.840 248 Q CB -0.408 28.291 28.738 -0.065 0.000 0.898 248 Q HN 0.506 nan 8.270 nan 0.000 0.424 249 A N 1.056 123.847 122.820 -0.049 0.000 1.958 249 A HA -0.217 4.103 4.320 0.001 0.000 0.221 249 A C 2.016 179.546 177.584 -0.089 0.000 1.178 249 A CA 1.753 53.774 52.037 -0.027 0.000 0.642 249 A CB -0.748 18.269 19.000 0.029 0.000 0.816 249 A HN 0.542 nan 8.150 nan 0.000 0.453 250 I N -0.831 119.692 120.570 -0.078 0.000 2.233 250 I HA -0.195 3.976 4.170 0.001 0.000 0.243 250 I C 2.984 178.984 176.117 -0.196 0.000 1.093 250 I CA 0.892 62.117 61.300 -0.124 0.000 1.380 250 I CB -0.408 37.525 38.000 -0.111 0.000 1.067 250 I HN 0.352 nan 8.210 nan 0.000 0.413 251 A N 0.547 123.269 122.820 -0.164 0.000 1.908 251 A HA -0.239 4.081 4.320 0.001 0.000 0.218 251 A C 2.201 179.552 177.584 -0.389 0.000 1.181 251 A CA 1.719 53.525 52.037 -0.385 0.000 0.627 251 A CB -0.628 18.058 19.000 -0.523 0.000 0.818 251 A HN 0.428 nan 8.150 nan 0.000 0.445 252 E N -0.459 119.503 120.200 -0.397 0.000 2.085 252 E HA -0.177 4.174 4.350 0.001 0.000 0.194 252 E C 2.280 178.489 176.600 -0.650 0.000 0.994 252 E CA 1.096 57.135 56.400 -0.603 0.000 0.801 252 E CB -0.266 28.918 29.700 -0.860 0.000 0.743 252 E HN 0.639 nan 8.360 nan 0.000 0.453 253 A N 0.728 123.269 122.820 -0.466 0.000 1.968 253 A HA -0.084 4.237 4.320 0.001 0.000 0.217 253 A C 2.128 179.619 177.584 -0.155 0.000 1.169 253 A CA 0.721 52.629 52.037 -0.214 0.000 0.638 253 A CB -0.368 18.596 19.000 -0.059 0.000 0.812 253 A HN 0.113 nan 8.150 nan 0.000 0.446 254 L N -0.841 120.244 121.223 -0.230 0.000 2.056 254 L HA -0.102 4.239 4.340 0.001 0.000 0.207 254 L C 2.385 179.277 176.870 0.036 0.000 1.078 254 L CA 0.891 55.646 54.840 -0.141 0.000 0.749 254 L CB -0.376 41.324 42.059 -0.598 0.000 0.901 254 L HN 0.343 nan 8.230 nan 0.000 0.433 255 L N -0.519 120.659 121.223 -0.075 0.000 2.291 255 L HA -0.176 4.165 4.340 0.001 0.000 0.214 255 L C 2.526 179.396 176.870 -0.000 0.000 1.120 255 L CA 0.859 55.710 54.840 0.019 0.000 0.799 255 L CB -0.314 41.712 42.059 -0.055 0.000 0.925 255 L HN 0.325 nan 8.230 nan 0.000 0.446 256 E N 0.616 120.785 120.200 -0.051 0.000 2.072 256 E HA -0.257 4.093 4.350 0.001 0.000 0.190 256 E C 2.194 178.770 176.600 -0.040 0.000 0.982 256 E CA 1.074 57.463 56.400 -0.019 0.000 0.803 256 E CB 0.158 29.875 29.700 0.028 0.000 0.755 256 E HN 0.302 nan 8.360 nan 0.000 0.453 257 K N -1.098 119.245 120.400 -0.095 0.000 2.186 257 K HA -0.086 4.235 4.320 0.001 0.000 0.202 257 K C 0.926 177.297 176.600 -0.381 0.000 1.052 257 K CA 0.990 57.099 56.287 -0.297 0.000 0.965 257 K CB 0.197 32.402 32.500 -0.492 0.000 0.746 257 K HN 0.192 nan 8.250 nan 0.000 0.457 258 Y N -0.865 119.470 120.300 0.058 0.000 2.423 258 Y HA 0.278 4.829 4.550 0.001 0.000 0.257 258 Y C 0.926 176.849 175.900 0.038 0.000 1.087 258 Y CA 0.073 58.217 58.100 0.074 0.000 1.258 258 Y CB 1.061 39.605 38.460 0.140 0.000 1.237 258 Y HN 0.215 nan 8.280 nan 0.000 0.517 259 G N 1.040 109.936 108.800 0.161 0.000 2.698 259 G HA2 -0.320 3.640 3.960 0.001 0.000 0.233 259 G HA3 -0.320 3.640 3.960 0.001 0.000 0.233 259 G C 0.217 175.131 174.900 0.023 0.000 1.352 259 G CA 0.279 45.419 45.100 0.067 0.000 0.879 259 G HN 0.309 nan 8.290 nan 0.000 0.567 260 Q N -0.140 119.638 119.800 -0.037 0.000 2.408 260 Q HA 0.339 4.680 4.340 0.001 0.000 0.205 260 Q C 0.704 176.613 176.000 -0.152 0.000 0.919 260 Q CA 1.169 56.906 55.803 -0.110 0.000 0.932 260 Q CB 0.523 29.203 28.738 -0.097 0.000 1.058 260 Q HN 0.625 nan 8.270 nan 0.000 0.517 261 D N 0.000 120.340 120.400 -0.101 0.000 6.856 261 D HA 0.000 4.641 4.640 0.001 0.000 0.175 261 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 261 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683