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 3frc_1_A DATA FIRST_RESID 5 DATA SEQUENCE IVLYYFDARG KAELIRLIFA YLGIEYTDKR FGVNGDAFVE FKNFKKEKDT DATA SEQUENCE PFEQVPILQI GDLILAQSQA IVRYLSKKYN ICGESELNEF YADMIFCGVQ DATA SEQUENCE DIHYKFNNTN LFKQNETTFL NEDLPKWSGY FEKLLKKNHT NNXXXXYYFV DATA SEQUENCE GNNLTYADLA VFNLYDDIET KYPSSLKNFP LLKAHNEFIS NLPNIKNYIT DATA SEQUENCE NRKES 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.005 0.000 1.063 5 I CA 0.000 61.301 61.300 0.001 0.000 1.566 5 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 6 V N 5.898 125.821 119.914 0.014 0.000 2.444 6 V HA 0.477 4.584 4.120 -0.021 0.000 0.294 6 V C -0.512 175.517 176.094 -0.108 0.000 1.022 6 V CA -0.646 61.592 62.300 -0.104 0.000 0.850 6 V CB 2.236 33.917 31.823 -0.236 0.000 0.992 6 V HN 0.487 nan 8.190 nan 0.000 0.426 7 L N 6.135 127.329 121.223 -0.048 0.000 2.282 7 L HA 0.613 4.941 4.340 -0.021 0.000 0.288 7 L C -1.172 175.572 176.870 -0.211 0.000 1.033 7 L CA 0.064 54.919 54.840 0.026 0.000 0.807 7 L CB 0.787 42.994 42.059 0.246 0.000 1.209 7 L HN 0.554 nan 8.230 nan 0.000 0.423 8 Y N 5.724 126.031 120.300 0.011 0.000 2.331 8 Y HA 0.603 5.140 4.550 -0.021 0.000 0.338 8 Y C -0.535 175.202 175.900 -0.271 0.000 0.992 8 Y CA -0.168 57.766 58.100 -0.276 0.000 1.121 8 Y CB 1.306 39.561 38.460 -0.341 0.000 1.184 8 Y HN 0.613 nan 8.280 nan 0.000 0.469 9 Y N 1.389 121.334 120.300 -0.592 0.000 2.788 9 Y HA 0.480 5.018 4.550 -0.020 0.000 0.335 9 Y C -1.415 174.071 175.900 -0.689 0.000 1.287 9 Y CA -2.380 55.439 58.100 -0.469 0.000 1.068 9 Y CB 0.971 39.363 38.460 -0.114 0.000 1.340 9 Y HN 0.441 nan 8.280 nan 0.000 0.449 10 F N 1.357 120.843 119.950 -0.772 0.000 2.435 10 F HA 0.159 4.673 4.527 -0.021 0.000 0.316 10 F C 0.847 176.566 175.800 -0.134 0.000 1.220 10 F CA 0.113 57.879 58.000 -0.390 0.000 1.241 10 F CB 0.293 38.999 39.000 -0.489 0.000 1.234 10 F HN 0.382 nan 8.300 nan 0.000 0.569 11 D N 1.356 121.852 120.400 0.160 0.000 2.600 11 D HA 0.436 5.063 4.640 -0.021 0.000 0.226 11 D C -0.751 175.631 176.300 0.137 0.000 1.119 11 D CA 0.365 54.439 54.000 0.124 0.000 1.051 11 D CB -0.597 40.260 40.800 0.095 0.000 1.106 11 D HN 0.629 nan 8.370 nan 0.000 0.491 12 A N 2.437 125.382 122.820 0.209 0.000 2.601 12 A HA 0.467 4.774 4.320 -0.021 0.000 0.291 12 A C 0.728 178.484 177.584 0.286 0.000 1.075 12 A CA -0.749 51.409 52.037 0.202 0.000 0.671 12 A CB 1.034 20.130 19.000 0.160 0.000 1.277 12 A HN 0.266 nan 8.150 nan 0.000 0.417 13 R N 0.579 121.195 120.500 0.193 0.000 2.078 13 R HA 0.271 4.599 4.340 -0.021 0.000 0.224 13 R C 1.845 178.226 176.300 0.135 0.000 1.149 13 R CA 1.792 57.985 56.100 0.155 0.000 0.916 13 R CB -0.688 29.684 30.300 0.121 0.000 0.821 13 R HN 1.756 nan 8.270 nan 0.000 0.434 14 G N 1.263 110.151 108.800 0.146 0.000 2.684 14 G HA2 -0.379 3.568 3.960 -0.021 0.000 0.332 14 G HA3 -0.379 3.568 3.960 -0.021 0.000 0.332 14 G C 0.503 175.372 174.900 -0.052 0.000 1.306 14 G CA 0.855 46.032 45.100 0.128 0.000 1.002 14 G HN 0.310 nan 8.290 nan 0.000 0.545 15 K N 1.304 121.613 120.400 -0.152 0.000 2.444 15 K HA 0.394 4.702 4.320 -0.021 0.000 0.193 15 K C 2.212 178.557 176.600 -0.425 0.000 1.024 15 K CA 0.996 57.149 56.287 -0.224 0.000 1.077 15 K CB 0.379 32.861 32.500 -0.030 0.000 0.833 15 K HN 0.585 nan 8.250 nan 0.000 0.517 16 A N 0.188 122.570 122.820 -0.731 0.000 2.229 16 A HA 0.017 4.324 4.320 -0.021 0.000 0.211 16 A C 1.863 179.322 177.584 -0.209 0.000 1.193 16 A CA 0.260 51.979 52.037 -0.531 0.000 0.879 16 A CB 0.164 18.717 19.000 -0.744 0.000 0.911 16 A HN 0.079 nan 8.150 nan 0.000 0.492 17 E N 0.080 120.212 120.200 -0.113 0.000 2.110 17 E HA -0.163 4.175 4.350 -0.021 0.000 0.193 17 E C 1.728 178.331 176.600 0.006 0.000 0.988 17 E CA 1.128 57.542 56.400 0.024 0.000 0.804 17 E CB -0.304 29.452 29.700 0.094 0.000 0.745 17 E HN 0.427 nan 8.360 nan 0.000 0.458 18 L N 0.233 121.448 121.223 -0.012 0.000 2.046 18 L HA -0.078 4.250 4.340 -0.021 0.000 0.208 18 L C 2.031 178.804 176.870 -0.161 0.000 1.077 18 L CA 1.541 56.360 54.840 -0.036 0.000 0.747 18 L CB -0.439 41.628 42.059 0.013 0.000 0.896 18 L HN 0.232 nan 8.230 nan 0.000 0.432 19 I N -0.739 119.703 120.570 -0.213 0.000 2.163 19 I HA -0.322 3.836 4.170 -0.021 0.000 0.243 19 I C 2.607 178.431 176.117 -0.488 0.000 1.085 19 I CA 1.336 62.392 61.300 -0.407 0.000 1.347 19 I CB -0.363 37.425 38.000 -0.353 0.000 1.044 19 I HN 0.232 nan 8.210 nan 0.000 0.408 20 R N 0.422 120.776 120.500 -0.243 0.000 2.081 20 R HA -0.143 4.185 4.340 -0.021 0.000 0.235 20 R C 2.355 178.423 176.300 -0.386 0.000 1.131 20 R CA 1.266 57.270 56.100 -0.160 0.000 0.960 20 R CB -0.478 29.864 30.300 0.070 0.000 0.856 20 R HN 0.358 nan 8.270 nan 0.000 0.436 21 L N 0.490 121.515 121.223 -0.330 0.000 2.046 21 L HA -0.176 4.151 4.340 -0.021 0.000 0.208 21 L C 2.344 179.090 176.870 -0.207 0.000 1.077 21 L CA 1.217 55.879 54.840 -0.296 0.000 0.747 21 L CB -0.218 41.816 42.059 -0.042 0.000 0.896 21 L HN 0.188 nan 8.230 nan 0.000 0.432 22 I N -1.180 119.246 120.570 -0.240 0.000 2.179 22 I HA -0.334 3.824 4.170 -0.021 0.000 0.242 22 I C 2.288 178.308 176.117 -0.161 0.000 1.088 22 I CA 1.563 62.731 61.300 -0.220 0.000 1.357 22 I CB -0.316 37.473 38.000 -0.351 0.000 1.051 22 I HN 0.120 nan 8.210 nan 0.000 0.409 23 F N 0.744 120.534 119.950 -0.267 0.000 2.134 23 F HA -0.275 4.240 4.527 -0.020 0.000 0.299 23 F C 2.676 178.365 175.800 -0.185 0.000 1.097 23 F CA 0.757 58.574 58.000 -0.304 0.000 1.264 23 F CB -0.341 38.330 39.000 -0.549 0.000 1.001 23 F HN 0.060 nan 8.300 nan 0.000 0.479 24 A N -0.286 122.526 122.820 -0.014 0.000 1.858 24 A HA -0.300 4.008 4.320 -0.021 0.000 0.216 24 A C 1.919 179.498 177.584 -0.009 0.000 1.190 24 A CA 1.703 53.711 52.037 -0.049 0.000 0.617 24 A CB -1.537 17.295 19.000 -0.280 0.000 0.827 24 A HN 0.545 nan 8.150 nan 0.000 0.443 25 Y N 0.419 120.646 120.300 -0.123 0.000 2.165 25 Y HA -0.175 4.363 4.550 -0.020 0.000 0.286 25 Y C 1.809 177.657 175.900 -0.087 0.000 1.155 25 Y CA 2.097 60.133 58.100 -0.106 0.000 1.164 25 Y CB -0.179 38.210 38.460 -0.118 0.000 0.978 25 Y HN 0.210 nan 8.280 nan 0.000 0.513 26 L N -0.446 120.724 121.223 -0.088 0.000 2.554 26 L HA 0.162 4.489 4.340 -0.021 0.000 0.226 26 L C 1.693 178.453 176.870 -0.184 0.000 1.137 26 L CA 0.629 55.355 54.840 -0.189 0.000 0.863 26 L CB -0.600 41.332 42.059 -0.211 0.000 0.985 26 L HN 0.495 nan 8.230 nan 0.000 0.451 27 G N 1.204 109.930 108.800 -0.124 0.000 2.176 27 G HA2 -0.292 3.656 3.960 -0.021 0.000 0.252 27 G HA3 -0.292 3.656 3.960 -0.021 0.000 0.252 27 G C 0.154 175.011 174.900 -0.071 0.000 1.024 27 G CA -0.094 44.955 45.100 -0.085 0.000 0.755 27 G HN 0.311 nan 8.290 nan 0.000 0.507 28 I N 0.871 121.391 120.570 -0.083 0.000 2.395 28 I HA 0.252 4.410 4.170 -0.021 0.000 0.289 28 I C 0.345 176.411 176.117 -0.085 0.000 1.023 28 I CA -0.659 60.564 61.300 -0.128 0.000 1.350 28 I CB 0.872 38.734 38.000 -0.230 0.000 1.409 28 I HN -0.000 nan 8.210 nan 0.000 0.507 29 E N 6.989 127.144 120.200 -0.075 0.000 2.289 29 E HA 0.305 4.643 4.350 -0.021 0.000 0.278 29 E C -1.091 175.473 176.600 -0.060 0.000 1.032 29 E CA -0.089 56.282 56.400 -0.049 0.000 0.854 29 E CB 1.401 31.066 29.700 -0.058 0.000 1.046 29 E HN 0.524 nan 8.360 nan 0.000 0.409 30 Y N -2.009 118.120 120.300 -0.285 0.000 2.638 30 Y HA 0.477 5.015 4.550 -0.020 0.000 0.335 30 Y C -0.776 175.007 175.900 -0.195 0.000 1.155 30 Y CA -1.165 56.746 58.100 -0.315 0.000 1.046 30 Y CB 1.027 39.138 38.460 -0.582 0.000 1.303 30 Y HN 0.084 nan 8.280 nan 0.000 0.460 31 T N 2.186 116.573 114.554 -0.280 0.000 2.744 31 T HA 0.159 4.497 4.350 -0.021 0.000 0.291 31 T C -1.070 173.427 174.700 -0.338 0.000 0.957 31 T CA -0.227 61.670 62.100 -0.339 0.000 1.002 31 T CB 0.481 69.232 68.868 -0.196 0.000 0.919 31 T HN 0.595 nan 8.240 nan 0.000 0.468 32 D N 3.231 123.368 120.400 -0.439 0.000 2.524 32 D HA 0.106 4.734 4.640 -0.021 0.000 0.222 32 D C -0.031 176.176 176.300 -0.154 0.000 1.142 32 D CA -0.438 53.444 54.000 -0.197 0.000 0.973 32 D CB 0.249 40.936 40.800 -0.189 0.000 1.025 32 D HN 0.070 nan 8.370 nan 0.000 0.519 33 K N 2.964 123.233 120.400 -0.220 0.000 2.312 33 K HA 0.315 4.623 4.320 -0.021 0.000 0.287 33 K C -0.238 176.185 176.600 -0.295 0.000 1.062 33 K CA -0.325 55.813 56.287 -0.248 0.000 0.934 33 K CB 0.689 32.980 32.500 -0.347 0.000 1.027 33 K HN 0.428 nan 8.250 nan 0.000 0.478 34 R N 3.526 123.890 120.500 -0.227 0.000 2.534 34 R HA 0.338 4.665 4.340 -0.021 0.000 0.301 34 R C -0.333 175.852 176.300 -0.191 0.000 0.961 34 R CA -0.652 55.293 56.100 -0.257 0.000 0.871 34 R CB 1.137 31.395 30.300 -0.071 0.000 1.170 34 R HN 0.405 nan 8.270 nan 0.000 0.446 35 F N 0.790 120.684 119.950 -0.093 0.000 2.459 35 F HA 0.236 4.751 4.527 -0.021 0.000 0.346 35 F C 1.712 177.533 175.800 0.036 0.000 1.128 35 F CA 0.582 58.539 58.000 -0.072 0.000 1.268 35 F CB 1.050 39.901 39.000 -0.248 0.000 1.161 35 F HN 0.862 nan 8.300 nan 0.000 0.583 36 G N 1.262 110.221 108.800 0.266 0.000 2.143 36 G HA2 -0.264 3.684 3.960 -0.021 0.000 0.249 36 G HA3 -0.264 3.684 3.960 -0.021 0.000 0.249 36 G C 0.517 175.493 174.900 0.127 0.000 0.981 36 G CA 0.255 45.470 45.100 0.191 0.000 0.665 36 G HN 0.538 nan 8.290 nan 0.000 0.528 37 V N 0.221 120.199 119.914 0.107 0.000 2.379 37 V HA -0.037 4.071 4.120 -0.021 0.000 0.243 37 V C 2.217 178.349 176.094 0.063 0.000 1.035 37 V CA 2.571 64.912 62.300 0.069 0.000 1.035 37 V CB -0.377 31.475 31.823 0.047 0.000 0.673 37 V HN 0.614 nan 8.190 nan 0.000 0.457 38 N N -0.335 118.408 118.700 0.072 0.000 2.356 38 N HA 0.344 5.072 4.740 -0.021 0.000 0.178 38 N C 0.678 176.227 175.510 0.067 0.000 1.075 38 N CA 0.631 53.718 53.050 0.061 0.000 0.889 38 N CB 0.609 39.132 38.487 0.059 0.000 0.999 38 N HN 0.482 nan 8.380 nan 0.000 0.464 39 G N -0.249 108.602 108.800 0.085 0.000 2.871 39 G HA2 0.082 4.029 3.960 -0.021 0.000 0.282 39 G HA3 0.082 4.029 3.960 -0.021 0.000 0.282 39 G C -1.879 173.083 174.900 0.102 0.000 1.212 39 G CA -0.449 44.702 45.100 0.084 0.000 0.812 39 G HN -0.036 nan 8.290 nan 0.000 0.547 40 D N 0.987 121.450 120.400 0.105 0.000 2.336 40 D HA 0.439 5.067 4.640 -0.021 0.000 0.249 40 D C 1.462 177.861 176.300 0.166 0.000 1.213 40 D CA 0.318 54.395 54.000 0.129 0.000 0.870 40 D CB 1.565 42.437 40.800 0.120 0.000 1.076 40 D HN 0.409 nan 8.370 nan 0.000 0.483 41 A N 4.436 127.379 122.820 0.206 0.000 1.908 41 A HA -0.225 4.082 4.320 -0.021 0.000 0.218 41 A C 1.904 179.647 177.584 0.265 0.000 1.181 41 A CA 0.933 53.130 52.037 0.267 0.000 0.627 41 A CB -0.697 18.508 19.000 0.343 0.000 0.818 41 A HN 0.689 nan 8.150 nan 0.000 0.445 42 F N 0.229 120.266 119.950 0.144 0.000 2.171 42 F HA -0.141 4.374 4.527 -0.021 0.000 0.300 42 F C 2.286 178.151 175.800 0.110 0.000 1.090 42 F CA 1.822 59.910 58.000 0.147 0.000 1.293 42 F CB -0.007 39.047 39.000 0.091 0.000 1.013 42 F HN 0.047 nan 8.300 nan 0.000 0.486 43 V N -0.150 119.898 119.914 0.223 0.000 2.323 43 V HA -0.234 3.873 4.120 -0.021 0.000 0.244 43 V C 2.133 178.226 176.094 -0.002 0.000 1.041 43 V CA 2.046 64.411 62.300 0.108 0.000 1.025 43 V CB -0.556 31.339 31.823 0.119 0.000 0.656 43 V HN 0.271 nan 8.190 nan 0.000 0.451 44 E N -0.492 119.705 120.200 -0.004 0.000 2.110 44 E HA -0.246 4.092 4.350 -0.021 0.000 0.193 44 E C 2.041 178.447 176.600 -0.323 0.000 0.988 44 E CA 1.513 57.868 56.400 -0.075 0.000 0.804 44 E CB -0.211 29.510 29.700 0.035 0.000 0.745 44 E HN 0.578 nan 8.360 nan 0.000 0.458 45 F N 1.908 121.438 119.950 -0.700 0.000 2.234 45 F HA -0.114 4.401 4.527 -0.021 0.000 0.299 45 F C 2.086 177.652 175.800 -0.390 0.000 1.087 45 F CA 1.316 58.787 58.000 -0.882 0.000 1.340 45 F CB 0.027 38.588 39.000 -0.731 0.000 1.031 45 F HN -0.219 nan 8.300 nan 0.000 0.500 46 K N 0.073 120.249 120.400 -0.374 0.000 2.025 46 K HA -0.164 4.144 4.320 -0.021 0.000 0.207 46 K C 1.947 178.386 176.600 -0.268 0.000 1.049 46 K CA 1.535 57.612 56.287 -0.350 0.000 0.933 46 K CB -0.145 32.235 32.500 -0.199 0.000 0.714 46 K HN 0.186 nan 8.250 nan 0.000 0.438 47 N N 0.161 118.755 118.700 -0.175 0.000 2.188 47 N HA -0.162 4.565 4.740 -0.021 0.000 0.184 47 N C 1.601 177.033 175.510 -0.130 0.000 1.018 47 N CA 0.898 53.877 53.050 -0.119 0.000 0.858 47 N CB -0.289 38.168 38.487 -0.050 0.000 0.989 47 N HN 0.143 nan 8.380 nan 0.000 0.426 48 F N 2.459 122.230 119.950 -0.299 0.000 2.095 48 F HA -0.169 4.346 4.527 -0.021 0.000 0.298 48 F C 2.074 177.687 175.800 -0.312 0.000 1.104 48 F CA 1.564 59.394 58.000 -0.283 0.000 1.232 48 F CB -0.049 38.759 39.000 -0.320 0.000 0.987 48 F HN -0.104 nan 8.300 nan 0.000 0.475 49 K N 0.032 120.179 120.400 -0.423 0.000 2.097 49 K HA -0.141 4.167 4.320 -0.021 0.000 0.205 49 K C 2.045 178.420 176.600 -0.376 0.000 1.050 49 K CA 1.317 57.322 56.287 -0.469 0.000 0.938 49 K CB -0.133 32.081 32.500 -0.476 0.000 0.718 49 K HN 0.225 nan 8.250 nan 0.000 0.442 50 K N 1.087 121.310 120.400 -0.296 0.000 2.097 50 K HA -0.137 4.171 4.320 -0.021 0.000 0.205 50 K C 1.920 178.384 176.600 -0.226 0.000 1.050 50 K CA 1.388 57.544 56.287 -0.218 0.000 0.938 50 K CB -0.041 32.363 32.500 -0.160 0.000 0.718 50 K HN 0.298 nan 8.250 nan 0.000 0.442 51 E N 0.706 120.745 120.200 -0.269 0.000 2.076 51 E HA -0.046 4.292 4.350 -0.021 0.000 0.190 51 E C 0.047 176.458 176.600 -0.315 0.000 0.979 51 E CA 0.828 57.081 56.400 -0.244 0.000 0.807 51 E CB 0.222 29.805 29.700 -0.196 0.000 0.761 51 E HN -0.003 nan 8.360 nan 0.000 0.454 52 K N 1.074 121.162 120.400 -0.521 0.000 2.138 52 K HA 0.135 4.442 4.320 -0.021 0.000 0.263 52 K C -1.007 175.346 176.600 -0.412 0.000 0.965 52 K CA -0.438 55.524 56.287 -0.541 0.000 0.868 52 K CB 1.468 33.399 32.500 -0.948 0.000 1.083 52 K HN -0.182 nan 8.250 nan 0.000 0.443 53 D N 2.120 122.357 120.400 -0.272 0.000 2.453 53 D HA 0.034 4.662 4.640 -0.021 0.000 0.223 53 D C -0.751 175.435 176.300 -0.191 0.000 1.183 53 D CA -0.159 53.718 54.000 -0.205 0.000 0.933 53 D CB 0.034 40.745 40.800 -0.149 0.000 1.038 53 D HN 0.521 nan 8.370 nan 0.000 0.513 54 T N 1.260 115.696 114.554 -0.197 0.000 2.907 54 T HA 0.450 4.787 4.350 -0.021 0.000 0.284 54 T C -1.307 173.280 174.700 -0.188 0.000 1.004 54 T CA -1.355 60.666 62.100 -0.131 0.000 1.063 54 T CB 1.786 70.639 68.868 -0.025 0.000 0.992 54 T HN 0.090 nan 8.240 nan 0.000 0.483 55 P HA 0.125 nan 4.420 nan 0.000 0.220 55 P C 0.386 177.277 177.300 -0.680 0.000 1.152 55 P CA 0.878 63.590 63.100 -0.647 0.000 0.812 55 P CB 0.016 31.071 31.700 -1.074 0.000 0.792 56 F N -0.941 119.040 119.950 0.051 0.000 2.772 56 F HA 0.292 4.806 4.527 -0.021 0.000 0.316 56 F C 0.361 176.215 175.800 0.090 0.000 1.114 56 F CA -0.550 57.487 58.000 0.063 0.000 1.191 56 F CB -0.110 38.934 39.000 0.073 0.000 1.065 56 F HN -0.242 nan 8.300 nan 0.000 0.534 57 E N 0.867 121.178 120.200 0.184 0.000 2.539 57 E HA -0.256 4.082 4.350 -0.021 0.000 0.253 57 E C -0.214 176.605 176.600 0.365 0.000 1.145 57 E CA 0.477 56.979 56.400 0.169 0.000 0.738 57 E CB -1.284 28.462 29.700 0.077 0.000 1.308 57 E HN 0.610 nan 8.360 nan 0.000 0.409 58 Q N -0.321 119.730 119.800 0.420 0.000 2.351 58 Q HA 0.640 4.968 4.340 -0.021 0.000 0.273 58 Q C -0.195 176.106 176.000 0.501 0.000 1.077 58 Q CA -0.812 55.275 55.803 0.473 0.000 0.843 58 Q CB 2.599 31.560 28.738 0.372 0.000 1.367 58 Q HN 0.125 nan 8.270 nan 0.000 0.449 59 V N -1.807 118.392 119.914 0.474 0.000 2.881 59 V HA 0.685 4.792 4.120 -0.021 0.000 0.316 59 V C -2.492 173.911 176.094 0.514 0.000 1.070 59 V CA -2.554 60.015 62.300 0.449 0.000 0.976 59 V CB 1.177 33.189 31.823 0.314 0.000 1.038 59 V HN 0.659 nan 8.190 nan 0.000 0.446 60 P HA 0.360 nan 4.420 nan 0.000 0.271 60 P C -1.047 176.433 177.300 0.299 0.000 1.218 60 P CA 0.020 63.311 63.100 0.317 0.000 0.780 60 P CB 0.872 32.614 31.700 0.070 0.000 0.901 61 I N 3.222 124.000 120.570 0.347 0.000 2.436 61 I HA 0.278 4.436 4.170 -0.021 0.000 0.289 61 I C 0.013 176.356 176.117 0.377 0.000 1.010 61 I CA -0.930 60.602 61.300 0.387 0.000 1.098 61 I CB 1.633 39.967 38.000 0.556 0.000 1.266 61 I HN 0.262 nan 8.210 nan 0.000 0.434 62 L N 6.716 128.103 121.223 0.272 0.000 2.287 62 L HA 0.410 4.738 4.340 -0.021 0.000 0.287 62 L C -0.196 176.818 176.870 0.239 0.000 1.022 62 L CA -0.045 54.942 54.840 0.244 0.000 0.814 62 L CB 1.274 43.452 42.059 0.198 0.000 1.217 62 L HN 0.648 nan 8.230 nan 0.000 0.420 63 Q N 5.436 125.394 119.800 0.263 0.000 2.368 63 Q HA 0.437 4.765 4.340 -0.021 0.000 0.263 63 Q C -1.350 174.744 176.000 0.155 0.000 1.009 63 Q CA -0.489 55.453 55.803 0.231 0.000 0.818 63 Q CB 1.062 30.013 28.738 0.356 0.000 1.239 63 Q HN 0.615 nan 8.270 nan 0.000 0.464 64 I N 5.344 125.987 120.570 0.122 0.000 2.307 64 I HA 0.265 4.422 4.170 -0.021 0.000 0.287 64 I C 1.142 177.306 176.117 0.079 0.000 1.054 64 I CA 0.598 61.959 61.300 0.101 0.000 1.218 64 I CB 0.076 38.143 38.000 0.112 0.000 1.398 64 I HN 1.067 nan 8.210 nan 0.000 0.475 65 G N 7.156 115.999 108.800 0.072 0.000 2.620 65 G HA2 -0.354 3.593 3.960 -0.021 0.000 0.315 65 G HA3 -0.354 3.593 3.960 -0.021 0.000 0.315 65 G C 0.604 175.540 174.900 0.059 0.000 1.179 65 G CA 0.635 45.769 45.100 0.057 0.000 0.971 65 G HN 0.482 nan 8.290 nan 0.000 0.544 66 D N 0.561 120.987 120.400 0.043 0.000 2.360 66 D HA 0.267 4.894 4.640 -0.021 0.000 0.210 66 D C 1.228 177.544 176.300 0.026 0.000 1.047 66 D CA -0.131 53.888 54.000 0.031 0.000 0.854 66 D CB 0.122 40.931 40.800 0.014 0.000 0.936 66 D HN 0.337 nan 8.370 nan 0.000 0.514 67 L N 1.867 123.110 121.223 0.033 0.000 2.410 67 L HA 0.128 4.456 4.340 -0.021 0.000 0.273 67 L C -0.433 176.459 176.870 0.035 0.000 1.144 67 L CA 0.010 54.862 54.840 0.020 0.000 0.863 67 L CB 0.475 42.545 42.059 0.018 0.000 1.140 67 L HN -0.148 nan 8.230 nan 0.000 0.463 68 I N 6.927 127.504 120.570 0.012 0.000 2.312 68 I HA 0.282 4.440 4.170 -0.021 0.000 0.290 68 I C -0.137 175.986 176.117 0.012 0.000 1.008 68 I CA -0.367 60.951 61.300 0.031 0.000 1.226 68 I CB 1.355 39.352 38.000 -0.005 0.000 1.371 68 I HN 0.490 nan 8.210 nan 0.000 0.468 69 L N 5.988 127.239 121.223 0.047 0.000 2.313 69 L HA 0.762 5.090 4.340 -0.021 0.000 0.283 69 L C 0.226 177.147 176.870 0.086 0.000 1.013 69 L CA -0.436 54.416 54.840 0.019 0.000 0.816 69 L CB 1.755 43.803 42.059 -0.018 0.000 1.236 69 L HN 0.658 nan 8.230 nan 0.000 0.419 70 A N 2.645 125.517 122.820 0.086 0.000 2.387 70 A HA 0.795 5.103 4.320 -0.021 0.000 0.298 70 A C -1.080 176.608 177.584 0.173 0.000 1.165 70 A CA -0.440 51.694 52.037 0.161 0.000 0.814 70 A CB 1.509 20.619 19.000 0.184 0.000 1.357 70 A HN 0.635 nan 8.150 nan 0.000 0.443 71 Q N -0.320 119.606 119.800 0.210 0.000 2.584 71 Q HA -0.135 4.192 4.340 -0.021 0.000 0.235 71 Q C 1.019 177.087 176.000 0.113 0.000 1.360 71 Q CA 0.793 56.696 55.803 0.165 0.000 0.626 71 Q CB -1.726 27.113 28.738 0.169 0.000 0.753 71 Q HN 1.529 nan 8.270 nan 0.000 0.316 72 S N 1.467 117.224 115.700 0.096 0.000 2.370 72 S HA -0.286 4.172 4.470 -0.021 0.000 0.226 72 S C 1.376 176.042 174.600 0.111 0.000 1.033 72 S CA 1.777 60.019 58.200 0.070 0.000 1.011 72 S CB 0.023 63.248 63.200 0.040 0.000 0.852 72 S HN 0.650 nan 8.310 nan 0.000 0.457 73 Q N 1.434 121.321 119.800 0.145 0.000 2.119 73 Q HA 0.138 4.466 4.340 -0.021 0.000 0.201 73 Q C 2.630 178.744 176.000 0.189 0.000 0.972 73 Q CA 1.306 57.267 55.803 0.264 0.000 0.847 73 Q CB -0.572 28.236 28.738 0.117 0.000 0.903 73 Q HN 0.758 nan 8.270 nan 0.000 0.433 74 A N 1.074 123.963 122.820 0.114 0.000 1.902 74 A HA -0.170 4.137 4.320 -0.021 0.000 0.217 74 A C 2.091 179.723 177.584 0.079 0.000 1.181 74 A CA 1.168 53.259 52.037 0.090 0.000 0.623 74 A CB -0.636 18.413 19.000 0.081 0.000 0.818 74 A HN 0.299 nan 8.150 nan 0.000 0.443 75 I N -0.476 120.132 120.570 0.063 0.000 2.163 75 I HA -0.234 3.923 4.170 -0.021 0.000 0.243 75 I C 2.375 178.496 176.117 0.006 0.000 1.085 75 I CA 1.232 62.563 61.300 0.052 0.000 1.347 75 I CB -0.405 37.608 38.000 0.021 0.000 1.044 75 I HN 0.156 nan 8.210 nan 0.000 0.408 76 V N 0.765 120.640 119.914 -0.064 0.000 2.287 76 V HA -0.310 3.798 4.120 -0.021 0.000 0.248 76 V C 2.593 178.473 176.094 -0.356 0.000 1.053 76 V CA 1.972 64.137 62.300 -0.225 0.000 1.027 76 V CB -0.758 30.910 31.823 -0.258 0.000 0.646 76 V HN 0.366 nan 8.190 nan 0.000 0.447 77 R N -1.466 118.867 120.500 -0.278 0.000 2.081 77 R HA -0.191 4.137 4.340 -0.021 0.000 0.235 77 R C 2.331 178.540 176.300 -0.152 0.000 1.131 77 R CA 2.013 57.909 56.100 -0.340 0.000 0.960 77 R CB -0.517 29.711 30.300 -0.120 0.000 0.856 77 R HN 0.632 nan 8.270 nan 0.000 0.436 78 Y N 1.535 121.758 120.300 -0.130 0.000 2.145 78 Y HA -0.201 4.336 4.550 -0.021 0.000 0.286 78 Y C 1.929 177.799 175.900 -0.050 0.000 1.145 78 Y CA 1.549 59.611 58.100 -0.064 0.000 1.148 78 Y CB -0.265 38.182 38.460 -0.021 0.000 0.981 78 Y HN -0.047 nan 8.280 nan 0.000 0.507 79 L N -1.038 120.175 121.223 -0.017 0.000 2.083 79 L HA -0.225 4.103 4.340 -0.021 0.000 0.209 79 L C 2.470 179.328 176.870 -0.019 0.000 1.083 79 L CA 1.461 56.301 54.840 0.000 0.000 0.752 79 L CB -0.696 41.338 42.059 -0.041 0.000 0.899 79 L HN 0.136 nan 8.230 nan 0.000 0.433 80 S N -0.314 115.296 115.700 -0.151 0.000 2.382 80 S HA -0.155 4.303 4.470 -0.021 0.000 0.228 80 S C 1.950 176.510 174.600 -0.067 0.000 1.027 80 S CA 1.171 59.301 58.200 -0.117 0.000 0.991 80 S CB -0.062 62.949 63.200 -0.315 0.000 0.823 80 S HN 0.363 nan 8.310 nan 0.000 0.469 81 K N 1.029 121.345 120.400 -0.139 0.000 2.031 81 K HA 0.047 4.355 4.320 -0.021 0.000 0.205 81 K C 2.193 178.672 176.600 -0.202 0.000 1.049 81 K CA 0.687 56.892 56.287 -0.136 0.000 0.939 81 K CB -0.071 32.340 32.500 -0.149 0.000 0.717 81 K HN 0.079 nan 8.250 nan 0.000 0.438 82 K N 0.163 120.361 120.400 -0.336 0.000 2.103 82 K HA -0.143 4.165 4.320 -0.021 0.000 0.207 82 K C 1.118 177.363 176.600 -0.591 0.000 1.048 82 K CA 1.516 57.493 56.287 -0.516 0.000 0.930 82 K CB 0.002 32.104 32.500 -0.663 0.000 0.716 82 K HN 0.263 nan 8.250 nan 0.000 0.444 83 Y N -0.082 120.165 120.300 -0.089 0.000 2.696 83 Y HA 0.152 4.689 4.550 -0.021 0.000 0.260 83 Y C 0.131 176.028 175.900 -0.005 0.000 1.165 83 Y CA -0.757 57.326 58.100 -0.029 0.000 1.189 83 Y CB -0.059 38.402 38.460 0.002 0.000 1.180 83 Y HN 0.115 nan 8.280 nan 0.000 0.538 84 N N 1.606 120.337 118.700 0.051 0.000 2.714 84 N HA -0.224 4.504 4.740 -0.021 0.000 0.252 84 N C 0.003 175.562 175.510 0.081 0.000 1.014 84 N CA 1.000 54.078 53.050 0.047 0.000 0.735 84 N CB -1.063 37.442 38.487 0.030 0.000 0.924 84 N HN 0.653 nan 8.380 nan 0.000 0.540 85 I N -3.075 117.553 120.570 0.098 0.000 3.816 85 I HA 0.334 4.491 4.170 -0.021 0.000 0.334 85 I C 0.887 177.097 176.117 0.155 0.000 1.551 85 I CA -0.915 60.441 61.300 0.093 0.000 1.153 85 I CB -0.613 37.432 38.000 0.074 0.000 1.197 85 I HN 0.247 nan 8.210 nan 0.000 0.439 86 C N 0.080 119.464 119.300 0.140 0.000 2.517 86 C HA 0.840 5.288 4.460 -0.021 0.000 0.357 86 C C 1.445 176.513 174.990 0.129 0.000 1.485 86 C CA -0.213 58.930 59.018 0.208 0.000 2.148 86 C CB -0.103 27.711 27.740 0.123 0.000 2.019 86 C HN 0.494 nan 8.230 nan 0.000 0.576 87 G N -0.293 108.586 108.800 0.132 0.000 2.554 87 G HA2 0.322 4.270 3.960 -0.021 0.000 0.238 87 G HA3 0.322 4.270 3.960 -0.021 0.000 0.238 87 G C 0.342 175.285 174.900 0.072 0.000 1.259 87 G CA -0.285 44.870 45.100 0.091 0.000 0.843 87 G HN 0.899 nan 8.290 nan 0.000 0.582 88 E N -0.598 119.639 120.200 0.062 0.000 2.437 88 E HA 0.115 4.452 4.350 -0.021 0.000 0.189 88 E C 0.622 177.255 176.600 0.054 0.000 1.054 88 E CA 0.339 56.768 56.400 0.049 0.000 0.874 88 E CB 0.166 29.890 29.700 0.039 0.000 1.011 88 E HN 0.459 nan 8.360 nan 0.000 0.474 89 S N -1.527 114.213 115.700 0.067 0.000 2.615 89 S HA 0.134 4.591 4.470 -0.021 0.000 0.269 89 S C 0.604 175.244 174.600 0.066 0.000 1.161 89 S CA -0.917 57.320 58.200 0.061 0.000 0.817 89 S CB 1.866 65.106 63.200 0.066 0.000 1.131 89 S HN 0.055 nan 8.310 nan 0.000 0.467 90 E N -0.308 119.922 120.200 0.050 0.000 2.070 90 E HA -0.213 4.125 4.350 -0.021 0.000 0.197 90 E C 1.663 178.293 176.600 0.050 0.000 1.004 90 E CA 1.712 58.140 56.400 0.046 0.000 0.805 90 E CB -0.196 29.517 29.700 0.022 0.000 0.744 90 E HN 0.553 nan 8.360 nan 0.000 0.451 91 L N 1.305 122.545 121.223 0.029 0.000 2.109 91 L HA -0.080 4.248 4.340 -0.021 0.000 0.207 91 L C 1.775 178.663 176.870 0.031 0.000 1.086 91 L CA 1.516 56.339 54.840 -0.028 0.000 0.760 91 L CB -0.481 41.558 42.059 -0.033 0.000 0.910 91 L HN 0.094 nan 8.230 nan 0.000 0.437 92 N N -0.229 118.559 118.700 0.148 0.000 2.120 92 N HA -0.213 4.514 4.740 -0.021 0.000 0.188 92 N C 1.803 177.414 175.510 0.169 0.000 1.024 92 N CA 1.198 54.383 53.050 0.225 0.000 0.852 92 N CB -0.175 38.412 38.487 0.168 0.000 1.003 92 N HN 0.346 nan 8.380 nan 0.000 0.424 93 E N 0.180 120.459 120.200 0.131 0.000 2.110 93 E HA -0.124 4.214 4.350 -0.021 0.000 0.193 93 E C 1.697 178.373 176.600 0.127 0.000 0.988 93 E CA 0.707 57.190 56.400 0.138 0.000 0.804 93 E CB -0.526 29.255 29.700 0.134 0.000 0.745 93 E HN 0.388 nan 8.360 nan 0.000 0.458 94 F N -0.120 119.814 119.950 -0.027 0.000 2.095 94 F HA -0.227 4.301 4.527 0.003 0.000 0.298 94 F C 1.851 177.633 175.800 -0.029 0.000 1.104 94 F CA 1.804 59.755 58.000 -0.083 0.000 1.232 94 F CB -0.661 38.191 39.000 -0.248 0.000 0.987 94 F HN 0.104 nan 8.300 nan 0.000 0.475 95 Y N -0.045 120.251 120.300 -0.006 0.000 2.181 95 Y HA -0.167 4.371 4.550 -0.019 0.000 0.288 95 Y C 2.668 178.471 175.900 -0.162 0.000 1.146 95 Y CA 0.776 58.818 58.100 -0.097 0.000 1.164 95 Y CB -0.837 37.681 38.460 0.095 0.000 0.982 95 Y HN 0.191 nan 8.280 nan 0.000 0.515 96 A N -0.017 122.816 122.820 0.021 0.000 1.908 96 A HA -0.255 4.053 4.320 -0.021 0.000 0.218 96 A C 1.912 179.385 177.584 -0.187 0.000 1.181 96 A CA 2.075 54.000 52.037 -0.188 0.000 0.627 96 A CB -0.749 18.058 19.000 -0.322 0.000 0.818 96 A HN 0.417 nan 8.150 nan 0.000 0.445 97 D N -0.699 119.676 120.400 -0.041 0.000 2.097 97 D HA -0.182 4.446 4.640 -0.021 0.000 0.195 97 D C 1.926 178.202 176.300 -0.041 0.000 0.989 97 D CA 1.595 55.651 54.000 0.094 0.000 0.827 97 D CB -0.310 40.512 40.800 0.036 0.000 0.966 97 D HN 0.332 nan 8.370 nan 0.000 0.456 98 M N 0.297 119.707 119.600 -0.317 0.000 2.080 98 M HA -0.183 4.285 4.480 -0.021 0.000 0.260 98 M C 2.174 178.457 176.300 -0.029 0.000 1.068 98 M CA 1.283 56.418 55.300 -0.276 0.000 1.109 98 M CB -0.529 31.782 32.600 -0.481 0.000 1.342 98 M HN 0.064 nan 8.290 nan 0.000 0.405 99 I N -0.277 120.295 120.570 0.004 0.000 2.252 99 I HA -0.289 3.868 4.170 -0.021 0.000 0.245 99 I C 2.313 178.518 176.117 0.148 0.000 1.102 99 I CA 0.913 62.259 61.300 0.077 0.000 1.385 99 I CB -0.610 37.339 38.000 -0.084 0.000 1.064 99 I HN 0.212 nan 8.210 nan 0.000 0.414 100 F N 1.433 121.340 119.950 -0.071 0.000 2.134 100 F HA -0.259 4.254 4.527 -0.022 0.000 0.299 100 F C 2.505 178.341 175.800 0.059 0.000 1.097 100 F CA 1.075 59.076 58.000 0.003 0.000 1.264 100 F CB -0.806 38.263 39.000 0.115 0.000 1.001 100 F HN 0.121 nan 8.300 nan 0.000 0.479 101 C N 0.328 119.615 119.300 -0.021 0.000 2.425 101 C HA -0.062 4.386 4.460 -0.021 0.000 0.277 101 C C 3.123 178.117 174.990 0.007 0.000 1.280 101 C CA 1.143 60.099 59.018 -0.104 0.000 1.744 101 C CB -1.892 25.818 27.740 -0.050 0.000 1.989 101 C HN 0.664 nan 8.230 nan 0.000 0.491 102 G N 0.461 109.355 108.800 0.157 0.000 2.421 102 G HA2 -0.178 3.770 3.960 -0.021 0.000 0.216 102 G HA3 -0.178 3.770 3.960 -0.021 0.000 0.216 102 G C 1.687 176.744 174.900 0.261 0.000 1.171 102 G CA 1.314 46.622 45.100 0.346 0.000 0.775 102 G HN 0.380 nan 8.290 nan 0.000 0.543 103 V N 0.765 120.873 119.914 0.322 0.000 2.282 103 V HA -0.333 3.774 4.120 -0.021 0.000 0.249 103 V C 2.941 179.065 176.094 0.049 0.000 1.057 103 V CA 2.500 64.912 62.300 0.186 0.000 1.032 103 V CB -0.766 31.134 31.823 0.128 0.000 0.645 103 V HN 0.470 nan 8.190 nan 0.000 0.447 104 Q N -0.534 119.243 119.800 -0.038 0.000 2.112 104 Q HA -0.262 4.066 4.340 -0.021 0.000 0.206 104 Q C 2.083 178.048 176.000 -0.058 0.000 0.987 104 Q CA 1.982 57.741 55.803 -0.072 0.000 0.858 104 Q CB -0.322 28.290 28.738 -0.210 0.000 0.905 104 Q HN 0.638 nan 8.270 nan 0.000 0.420 105 D N 0.394 120.695 120.400 -0.166 0.000 2.092 105 D HA -0.158 4.469 4.640 -0.021 0.000 0.193 105 D C 1.734 177.830 176.300 -0.341 0.000 0.994 105 D CA 0.945 54.787 54.000 -0.263 0.000 0.828 105 D CB -0.178 40.408 40.800 -0.357 0.000 0.963 105 D HN 0.156 nan 8.370 nan 0.000 0.450 106 I N -0.187 119.998 120.570 -0.643 0.000 2.406 106 I HA -0.144 4.014 4.170 -0.021 0.000 0.249 106 I C 2.064 178.181 176.117 -0.001 0.000 1.122 106 I CA 1.389 62.386 61.300 -0.504 0.000 1.431 106 I CB -0.314 37.270 38.000 -0.694 0.000 1.087 106 I HN 0.071 nan 8.210 nan 0.000 0.424 107 H N -1.362 117.672 119.070 -0.061 0.000 2.352 107 H HA -0.291 4.252 4.556 -0.021 0.000 0.299 107 H C 2.161 177.550 175.328 0.101 0.000 1.097 107 H CA 1.866 57.938 56.048 0.040 0.000 1.311 107 H CB -0.158 29.617 29.762 0.020 0.000 1.377 107 H HN 0.495 nan 8.280 nan 0.000 0.504 108 Y N 1.759 122.111 120.300 0.087 0.000 2.114 108 Y HA -0.293 4.245 4.550 -0.019 0.000 0.282 108 Y C 2.189 178.116 175.900 0.044 0.000 1.165 108 Y CA 1.987 60.105 58.100 0.029 0.000 1.148 108 Y CB -0.143 38.307 38.460 -0.018 0.000 0.972 108 Y HN 0.048 nan 8.280 nan 0.000 0.504 109 K N -0.705 119.725 120.400 0.050 0.000 2.057 109 K HA -0.194 4.113 4.320 -0.021 0.000 0.207 109 K C 1.986 178.475 176.600 -0.184 0.000 1.049 109 K CA 1.712 57.992 56.287 -0.012 0.000 0.931 109 K CB -0.598 32.054 32.500 0.254 0.000 0.714 109 K HN 0.375 nan 8.250 nan 0.000 0.440 110 F N 2.867 122.611 119.950 -0.344 0.000 2.102 110 F HA -0.221 4.293 4.527 -0.021 0.000 0.298 110 F C 1.714 177.257 175.800 -0.429 0.000 1.105 110 F CA 1.493 59.059 58.000 -0.724 0.000 1.239 110 F CB -0.303 38.460 39.000 -0.396 0.000 0.991 110 F HN 0.023 nan 8.300 nan 0.000 0.474 111 N N 0.953 119.446 118.700 -0.345 0.000 2.104 111 N HA -0.206 4.522 4.740 -0.021 0.000 0.190 111 N C 1.479 176.743 175.510 -0.410 0.000 1.024 111 N CA 1.467 54.259 53.050 -0.431 0.000 0.853 111 N CB -0.857 37.541 38.487 -0.148 0.000 1.008 111 N HN 0.331 nan 8.380 nan 0.000 0.424 112 N N 0.164 118.708 118.700 -0.260 0.000 2.104 112 N HA -0.083 4.644 4.740 -0.021 0.000 0.190 112 N C 1.613 177.007 175.510 -0.194 0.000 1.024 112 N CA 1.350 54.337 53.050 -0.106 0.000 0.853 112 N CB -0.630 37.686 38.487 -0.284 0.000 1.008 112 N HN 0.314 nan 8.380 nan 0.000 0.424 113 T N 0.241 114.578 114.554 -0.362 0.000 2.735 113 T HA -0.070 4.268 4.350 -0.021 0.000 0.256 113 T C 1.737 176.173 174.700 -0.439 0.000 1.042 113 T CA 1.087 62.986 62.100 -0.334 0.000 1.147 113 T CB -0.552 68.107 68.868 -0.348 0.000 0.865 113 T HN 0.219 nan 8.240 nan 0.000 0.421 114 N N 0.881 119.112 118.700 -0.782 0.000 2.104 114 N HA -0.028 4.700 4.740 -0.021 0.000 0.190 114 N C 1.603 176.753 175.510 -0.599 0.000 1.024 114 N CA 1.378 53.940 53.050 -0.814 0.000 0.853 114 N CB -0.308 37.311 38.487 -1.447 0.000 1.008 114 N HN 0.351 nan 8.380 nan 0.000 0.424 115 L N -2.244 118.547 121.223 -0.720 0.000 2.349 115 L HA 0.212 4.540 4.340 -0.021 0.000 0.200 115 L C 0.548 177.023 176.870 -0.659 0.000 1.064 115 L CA 0.165 54.525 54.840 -0.800 0.000 0.821 115 L CB -0.092 41.211 42.059 -1.259 0.000 1.027 115 L HN 0.003 nan 8.230 nan 0.000 0.476 116 F N 0.154 119.968 119.950 -0.227 0.000 2.645 116 F HA 0.242 4.757 4.527 -0.021 0.000 0.300 116 F C 0.987 176.699 175.800 -0.147 0.000 1.115 116 F CA -0.430 57.466 58.000 -0.173 0.000 1.355 116 F CB -0.184 38.710 39.000 -0.176 0.000 1.026 116 F HN -0.088 nan 8.300 nan 0.000 0.536 117 K N -0.234 120.125 120.400 -0.068 0.000 3.587 117 K HA -0.250 4.058 4.320 -0.021 0.000 0.294 117 K C 0.654 177.232 176.600 -0.036 0.000 1.279 117 K CA 1.183 57.436 56.287 -0.057 0.000 1.004 117 K CB -1.205 31.279 32.500 -0.027 0.000 1.276 117 K HN 0.663 nan 8.250 nan 0.000 0.459 118 Q N 1.143 120.924 119.800 -0.030 0.000 2.407 118 Q HA 0.240 4.568 4.340 -0.021 0.000 0.214 118 Q C 0.240 176.239 176.000 -0.002 0.000 1.043 118 Q CA -0.452 55.343 55.803 -0.013 0.000 0.983 118 Q CB 0.295 29.028 28.738 -0.010 0.000 1.211 118 Q HN 0.090 nan 8.270 nan 0.000 0.564 119 N N 1.129 119.842 118.700 0.022 0.000 1.830 119 N HA -0.240 4.487 4.740 -0.021 0.000 0.306 119 N C 0.300 175.859 175.510 0.082 0.000 1.266 119 N CA 1.067 54.147 53.050 0.049 0.000 0.920 119 N CB 0.049 38.570 38.487 0.056 0.000 1.234 119 N HN 0.874 nan 8.380 nan 0.000 0.498 120 E N 0.797 121.055 120.200 0.097 0.000 2.208 120 E HA -0.154 4.183 4.350 -0.021 0.000 0.193 120 E C 1.494 178.190 176.600 0.161 0.000 0.988 120 E CA 1.476 57.976 56.400 0.166 0.000 0.828 120 E CB -0.256 29.567 29.700 0.205 0.000 0.763 120 E HN 0.624 nan 8.360 nan 0.000 0.478 121 T N -1.742 112.873 114.554 0.101 0.000 2.857 121 T HA -0.101 4.237 4.350 -0.021 0.000 0.266 121 T C 2.008 176.747 174.700 0.064 0.000 1.048 121 T CA 1.592 63.730 62.100 0.064 0.000 1.139 121 T CB -0.840 68.056 68.868 0.046 0.000 0.874 121 T HN 0.113 nan 8.240 nan 0.000 0.455 122 T N 1.500 116.109 114.554 0.092 0.000 2.708 122 T HA 0.001 4.339 4.350 -0.021 0.000 0.266 122 T C 1.329 176.102 174.700 0.121 0.000 1.037 122 T CA 1.456 63.614 62.100 0.096 0.000 1.146 122 T CB -0.673 68.258 68.868 0.105 0.000 0.865 122 T HN 0.441 nan 8.240 nan 0.000 0.435 123 F N 1.679 121.648 119.950 0.030 0.000 2.095 123 F HA -0.037 4.478 4.527 -0.021 0.000 0.298 123 F C 1.900 177.699 175.800 -0.001 0.000 1.104 123 F CA 1.221 59.244 58.000 0.039 0.000 1.232 123 F CB -0.475 38.564 39.000 0.066 0.000 0.987 123 F HN 0.050 nan 8.300 nan 0.000 0.475 124 L N -0.024 121.125 121.223 -0.124 0.000 2.156 124 L HA -0.168 4.160 4.340 -0.021 0.000 0.208 124 L C 1.739 178.493 176.870 -0.194 0.000 1.095 124 L CA 1.044 55.714 54.840 -0.284 0.000 0.770 124 L CB -0.589 41.338 42.059 -0.220 0.000 0.914 124 L HN 0.196 nan 8.230 nan 0.000 0.439 125 N N -0.857 117.784 118.700 -0.098 0.000 2.415 125 N HA -0.026 4.702 4.740 -0.021 0.000 0.174 125 N C 1.266 176.749 175.510 -0.046 0.000 1.048 125 N CA 0.651 53.667 53.050 -0.057 0.000 0.895 125 N CB 0.457 38.931 38.487 -0.021 0.000 1.036 125 N HN 0.401 nan 8.380 nan 0.000 0.449 126 E N -0.506 119.671 120.200 -0.038 0.000 2.441 126 E HA 0.096 4.434 4.350 -0.021 0.000 0.212 126 E C 0.319 176.927 176.600 0.013 0.000 0.840 126 E CA 0.124 56.522 56.400 -0.003 0.000 1.143 126 E CB 0.620 30.342 29.700 0.037 0.000 1.153 126 E HN 0.112 nan 8.360 nan 0.000 0.539 127 D N 0.874 121.266 120.400 -0.012 0.000 2.468 127 D HA -0.029 4.599 4.640 -0.021 0.000 0.243 127 D C 1.940 178.238 176.300 -0.003 0.000 0.994 127 D CA 0.319 54.370 54.000 0.085 0.000 0.932 127 D CB -0.060 40.809 40.800 0.116 0.000 1.078 127 D HN -0.019 nan 8.370 nan 0.000 0.473 128 L N 1.547 122.543 121.223 -0.379 0.000 2.017 128 L HA -0.041 4.286 4.340 -0.021 0.000 0.208 128 L C -1.102 175.673 176.870 -0.158 0.000 1.073 128 L CA 1.966 56.573 54.840 -0.387 0.000 0.745 128 L CB -1.315 40.282 42.059 -0.771 0.000 0.894 128 L HN -0.018 nan 8.230 nan 0.000 0.432 129 P HA -0.147 nan 4.420 nan 0.000 0.222 129 P C 1.387 178.623 177.300 -0.106 0.000 1.153 129 P CA 1.266 64.368 63.100 0.005 0.000 0.798 129 P CB -0.028 31.723 31.700 0.085 0.000 0.796 130 K N -0.996 119.281 120.400 -0.205 0.000 2.057 130 K HA -0.129 4.178 4.320 -0.021 0.000 0.206 130 K C 1.807 177.815 176.600 -0.988 0.000 1.050 130 K CA 1.338 57.320 56.287 -0.507 0.000 0.935 130 K CB -0.505 31.743 32.500 -0.420 0.000 0.715 130 K HN 0.025 nan 8.250 nan 0.000 0.439 131 W N 0.996 121.925 121.300 -0.617 0.000 2.418 131 W HA -0.023 4.625 4.660 -0.021 0.000 0.292 131 W C 2.423 178.736 176.519 -0.344 0.000 1.213 131 W CA 0.970 58.018 57.345 -0.496 0.000 1.283 131 W CB -0.221 29.145 29.460 -0.157 0.000 1.119 131 W HN 0.049 nan 8.180 nan 0.000 0.542 132 S N 0.011 115.642 115.700 -0.115 0.000 2.370 132 S HA -0.159 4.298 4.470 -0.021 0.000 0.226 132 S C 2.112 176.411 174.600 -0.501 0.000 1.033 132 S CA 1.513 59.470 58.200 -0.404 0.000 1.011 132 S CB -1.137 61.303 63.200 -1.266 0.000 0.852 132 S HN 0.434 nan 8.310 nan 0.000 0.457 133 G N 0.538 109.107 108.800 -0.384 0.000 2.418 133 G HA2 -0.208 3.739 3.960 -0.021 0.000 0.217 133 G HA3 -0.208 3.739 3.960 -0.021 0.000 0.217 133 G C 1.113 176.010 174.900 -0.005 0.000 1.158 133 G CA 0.780 45.866 45.100 -0.024 0.000 0.771 133 G HN 0.451 nan 8.290 nan 0.000 0.545 134 Y N 0.316 120.488 120.300 -0.214 0.000 2.128 134 Y HA -0.008 4.532 4.550 -0.017 0.000 0.284 134 Y C 2.565 178.373 175.900 -0.154 0.000 1.154 134 Y CA 0.354 58.267 58.100 -0.310 0.000 1.149 134 Y CB -1.161 36.906 38.460 -0.656 0.000 0.976 134 Y HN 0.263 nan 8.280 nan 0.000 0.505 135 F N -0.095 120.002 119.950 0.246 0.000 2.146 135 F HA -0.163 4.351 4.527 -0.021 0.000 0.298 135 F C 2.452 178.384 175.800 0.221 0.000 1.096 135 F CA 1.183 59.370 58.000 0.311 0.000 1.275 135 F CB -0.294 38.902 39.000 0.327 0.000 1.008 135 F HN 0.000 nan 8.300 nan 0.000 0.480 136 E N 1.165 121.528 120.200 0.272 0.000 2.085 136 E HA -0.253 4.084 4.350 -0.021 0.000 0.194 136 E C 2.029 178.698 176.600 0.115 0.000 0.994 136 E CA 1.513 58.014 56.400 0.168 0.000 0.801 136 E CB -0.163 29.689 29.700 0.254 0.000 0.743 136 E HN 0.240 nan 8.360 nan 0.000 0.453 137 K N -0.671 119.805 120.400 0.127 0.000 2.097 137 K HA -0.100 4.208 4.320 -0.021 0.000 0.205 137 K C 1.821 178.461 176.600 0.067 0.000 1.050 137 K CA 0.817 57.152 56.287 0.080 0.000 0.938 137 K CB -0.046 32.499 32.500 0.075 0.000 0.718 137 K HN 0.119 nan 8.250 nan 0.000 0.442 138 L N 1.362 122.665 121.223 0.133 0.000 2.046 138 L HA -0.125 4.203 4.340 -0.021 0.000 0.208 138 L C 2.051 178.952 176.870 0.051 0.000 1.077 138 L CA 1.467 56.400 54.840 0.155 0.000 0.747 138 L CB -0.747 41.535 42.059 0.373 0.000 0.896 138 L HN 0.242 nan 8.230 nan 0.000 0.432 139 L N -0.830 120.353 121.223 -0.066 0.000 2.046 139 L HA -0.258 4.070 4.340 -0.021 0.000 0.208 139 L C 2.600 179.387 176.870 -0.138 0.000 1.077 139 L CA 1.348 56.021 54.840 -0.278 0.000 0.747 139 L CB -0.519 41.297 42.059 -0.404 0.000 0.896 139 L HN 0.283 nan 8.230 nan 0.000 0.432 140 K N 0.482 120.841 120.400 -0.068 0.000 2.063 140 K HA -0.216 4.091 4.320 -0.021 0.000 0.208 140 K C 2.161 178.735 176.600 -0.043 0.000 1.048 140 K CA 1.418 57.678 56.287 -0.046 0.000 0.928 140 K CB 0.065 32.555 32.500 -0.017 0.000 0.713 140 K HN 0.201 nan 8.250 nan 0.000 0.442 141 K N 0.417 120.797 120.400 -0.034 0.000 2.032 141 K HA -0.189 4.118 4.320 -0.021 0.000 0.209 141 K C 2.008 178.579 176.600 -0.049 0.000 1.048 141 K CA 1.765 58.029 56.287 -0.039 0.000 0.927 141 K CB -0.275 32.199 32.500 -0.044 0.000 0.712 141 K HN 0.143 nan 8.250 nan 0.000 0.441 142 N N 0.102 118.769 118.700 -0.056 0.000 2.223 142 N HA -0.184 4.544 4.740 -0.021 0.000 0.185 142 N C 1.910 177.397 175.510 -0.039 0.000 1.016 142 N CA 1.809 54.831 53.050 -0.046 0.000 0.863 142 N CB -0.146 38.321 38.487 -0.034 0.000 0.983 142 N HN 0.472 nan 8.380 nan 0.000 0.429 143 H N -2.172 116.865 119.070 -0.056 0.000 2.470 143 H HA 0.281 4.825 4.556 -0.021 0.000 0.289 143 H C 1.801 177.106 175.328 -0.038 0.000 1.033 143 H CA 2.601 58.617 56.048 -0.052 0.000 1.331 143 H CB -1.213 28.505 29.762 -0.073 0.000 1.414 143 H HN 0.516 nan 8.280 nan 0.000 0.545 144 T N -1.563 112.970 114.554 -0.035 0.000 13.716 144 T HA -0.107 4.231 4.350 -0.021 0.000 0.419 144 T C 1.245 175.930 174.700 -0.025 0.000 1.441 144 T CA 3.931 66.016 62.100 -0.026 0.000 2.346 144 T CB -2.254 66.603 68.868 -0.019 0.000 2.783 144 T HN 1.959 nan 8.240 nan 0.000 0.472 145 N N 0.783 119.471 118.700 -0.021 0.000 2.321 145 N HA 0.916 5.644 4.740 -0.021 0.000 0.290 145 N C 0.831 176.328 175.510 -0.022 0.000 1.212 145 N CA 1.214 54.251 53.050 -0.021 0.000 0.767 145 N CB 0.425 38.902 38.487 -0.016 0.000 1.494 145 N HN 2.627 nan 8.380 nan 0.000 0.479 152 Y N 0.376 120.629 120.300 -0.078 0.000 2.379 152 Y HA 0.404 4.941 4.550 -0.021 0.000 0.337 152 Y C 1.292 177.170 175.900 -0.037 0.000 1.238 152 Y CA 0.265 58.395 58.100 0.049 0.000 1.405 152 Y CB 0.516 39.008 38.460 0.054 0.000 1.310 152 Y HN 0.323 nan 8.280 nan 0.000 0.569 153 F N 0.201 120.287 119.950 0.226 0.000 2.163 153 F HA -0.023 4.491 4.527 -0.022 0.000 0.297 153 F C 0.505 176.340 175.800 0.057 0.000 1.094 153 F CA 0.867 58.910 58.000 0.073 0.000 1.290 153 F CB 0.069 39.078 39.000 0.016 0.000 1.017 153 F HN 0.090 nan 8.300 nan 0.000 0.483 154 V N -0.411 119.658 119.914 0.258 0.000 2.531 154 V HA 0.653 4.761 4.120 -0.021 0.000 0.301 154 V C 0.391 176.557 176.094 0.119 0.000 1.034 154 V CA -0.632 61.764 62.300 0.159 0.000 0.865 154 V CB 0.648 32.554 31.823 0.139 0.000 0.995 154 V HN 0.526 nan 8.190 nan 0.000 0.424 155 G N 4.888 113.751 108.800 0.105 0.000 2.569 155 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.259 155 G HA3 -0.319 3.628 3.960 -0.021 0.000 0.259 155 G C 0.224 175.188 174.900 0.107 0.000 1.263 155 G CA 0.837 45.987 45.100 0.083 0.000 0.928 155 G HN 0.901 nan 8.290 nan 0.000 0.572 156 N N 0.629 119.381 118.700 0.087 0.000 2.299 156 N HA 0.231 4.958 4.740 -0.021 0.000 0.246 156 N C -0.060 175.496 175.510 0.076 0.000 1.254 156 N CA -0.062 53.096 53.050 0.179 0.000 0.879 156 N CB 0.129 38.696 38.487 0.133 0.000 1.214 156 N HN 0.507 nan 8.380 nan 0.000 0.510 157 N N 0.146 118.713 118.700 -0.221 0.000 2.381 157 N HA 0.220 4.947 4.740 -0.021 0.000 0.294 157 N C -1.446 173.507 175.510 -0.929 0.000 1.216 157 N CA -0.719 52.001 53.050 -0.551 0.000 0.803 157 N CB 1.793 40.159 38.487 -0.201 0.000 1.372 157 N HN -0.031 nan 8.380 nan 0.000 0.500 158 L N 2.309 122.965 121.223 -0.946 0.000 2.455 158 L HA 0.154 4.482 4.340 -0.021 0.000 0.272 158 L C 0.275 176.987 176.870 -0.264 0.000 1.174 158 L CA 0.855 55.348 54.840 -0.579 0.000 0.869 158 L CB -0.288 41.608 42.059 -0.272 0.000 1.130 158 L HN 0.768 nan 8.230 nan 0.000 0.474 159 T N 1.754 116.207 114.554 -0.169 0.000 2.927 159 T HA 0.338 4.676 4.350 -0.021 0.000 0.286 159 T C 1.040 175.654 174.700 -0.144 0.000 1.040 159 T CA -0.125 61.903 62.100 -0.120 0.000 1.010 159 T CB 0.828 69.605 68.868 -0.151 0.000 1.177 159 T HN 0.539 nan 8.240 nan 0.000 0.546 160 Y N -0.015 120.184 120.300 -0.167 0.000 2.403 160 Y HA 0.197 4.733 4.550 -0.022 0.000 0.291 160 Y C 2.469 178.224 175.900 -0.242 0.000 1.143 160 Y CA 0.626 58.577 58.100 -0.248 0.000 1.257 160 Y CB -1.232 37.036 38.460 -0.320 0.000 0.984 160 Y HN 0.679 nan 8.280 nan 0.000 0.550 161 A N 1.267 123.659 122.820 -0.713 0.000 1.933 161 A HA -0.212 4.096 4.320 -0.021 0.000 0.218 161 A C 1.954 179.417 177.584 -0.203 0.000 1.175 161 A CA 1.912 53.658 52.037 -0.485 0.000 0.628 161 A CB -0.818 17.904 19.000 -0.464 0.000 0.814 161 A HN 0.587 nan 8.150 nan 0.000 0.444 162 D N 0.092 120.508 120.400 0.028 0.000 2.104 162 D HA -0.137 4.490 4.640 -0.021 0.000 0.194 162 D C 1.941 178.399 176.300 0.263 0.000 0.994 162 D CA 1.359 55.580 54.000 0.368 0.000 0.830 162 D CB -0.269 40.790 40.800 0.432 0.000 0.959 162 D HN 0.469 nan 8.370 nan 0.000 0.452 163 L N 0.779 122.035 121.223 0.055 0.000 2.141 163 L HA -0.088 4.240 4.340 -0.021 0.000 0.209 163 L C 2.626 179.565 176.870 0.115 0.000 1.094 163 L CA 0.703 55.579 54.840 0.061 0.000 0.763 163 L CB -0.318 41.687 42.059 -0.091 0.000 0.908 163 L HN -0.045 nan 8.230 nan 0.000 0.437 164 A N -0.237 122.586 122.820 0.005 0.000 1.898 164 A HA -0.130 4.177 4.320 -0.021 0.000 0.216 164 A C 2.336 179.917 177.584 -0.005 0.000 1.181 164 A CA 1.614 53.663 52.037 0.020 0.000 0.620 164 A CB -0.740 18.266 19.000 0.010 0.000 0.819 164 A HN 0.163 nan 8.150 nan 0.000 0.442 165 V N -1.028 118.838 119.914 -0.079 0.000 2.358 165 V HA -0.227 3.880 4.120 -0.021 0.000 0.246 165 V C 2.270 178.442 176.094 0.129 0.000 1.047 165 V CA 2.068 64.280 62.300 -0.146 0.000 1.035 165 V CB -0.973 30.638 31.823 -0.353 0.000 0.658 165 V HN 0.644 nan 8.190 nan 0.000 0.452 166 F N 2.154 122.188 119.950 0.140 0.000 2.065 166 F HA -0.281 4.233 4.527 -0.021 0.000 0.298 166 F C 2.291 178.139 175.800 0.079 0.000 1.112 166 F CA 2.440 60.532 58.000 0.153 0.000 1.212 166 F CB -0.599 38.475 39.000 0.124 0.000 0.975 166 F HN 0.249 nan 8.300 nan 0.000 0.476 167 N N 0.432 119.101 118.700 -0.051 0.000 2.104 167 N HA -0.223 4.505 4.740 -0.021 0.000 0.190 167 N C 1.830 177.171 175.510 -0.281 0.000 1.024 167 N CA 1.551 54.504 53.050 -0.162 0.000 0.853 167 N CB -0.503 38.017 38.487 0.056 0.000 1.008 167 N HN 0.408 nan 8.380 nan 0.000 0.424 168 L N -0.267 120.759 121.223 -0.329 0.000 1.971 168 L HA -0.189 4.138 4.340 -0.021 0.000 0.215 168 L C 1.592 178.047 176.870 -0.691 0.000 1.072 168 L CA 1.844 56.282 54.840 -0.669 0.000 0.758 168 L CB -1.097 40.580 42.059 -0.637 0.000 0.889 168 L HN 0.299 nan 8.230 nan 0.000 0.433 169 Y N -0.730 119.350 120.300 -0.367 0.000 2.395 169 Y HA -0.152 4.385 4.550 -0.021 0.000 0.293 169 Y C 2.397 178.099 175.900 -0.331 0.000 1.123 169 Y CA 1.334 59.255 58.100 -0.298 0.000 1.227 169 Y CB -0.399 37.958 38.460 -0.172 0.000 1.012 169 Y HN 0.376 nan 8.280 nan 0.000 0.552 170 D N 0.072 120.264 120.400 -0.346 0.000 2.097 170 D HA -0.215 4.412 4.640 -0.021 0.000 0.195 170 D C 1.880 178.036 176.300 -0.239 0.000 0.989 170 D CA 1.665 55.443 54.000 -0.370 0.000 0.827 170 D CB -0.138 40.273 40.800 -0.648 0.000 0.966 170 D HN 0.160 nan 8.370 nan 0.000 0.456 171 D N -0.451 119.788 120.400 -0.270 0.000 2.092 171 D HA -0.130 4.498 4.640 -0.021 0.000 0.193 171 D C 2.166 178.226 176.300 -0.399 0.000 0.994 171 D CA 0.885 54.769 54.000 -0.195 0.000 0.828 171 D CB -0.292 40.457 40.800 -0.086 0.000 0.963 171 D HN 0.332 nan 8.370 nan 0.000 0.450 172 I N 0.502 120.605 120.570 -0.778 0.000 2.208 172 I HA -0.231 3.926 4.170 -0.021 0.000 0.245 172 I C 2.198 178.191 176.117 -0.206 0.000 1.097 172 I CA 1.209 61.983 61.300 -0.877 0.000 1.363 172 I CB -0.251 37.377 38.000 -0.619 0.000 1.051 172 I HN 0.053 nan 8.210 nan 0.000 0.413 173 E N 0.036 120.172 120.200 -0.106 0.000 2.338 173 E HA -0.184 4.154 4.350 -0.021 0.000 0.197 173 E C 2.055 178.653 176.600 -0.003 0.000 1.007 173 E CA 1.534 57.938 56.400 0.006 0.000 0.849 173 E CB -0.091 29.618 29.700 0.015 0.000 0.774 173 E HN 0.617 nan 8.360 nan 0.000 0.506 174 T N -1.197 113.341 114.554 -0.028 0.000 2.962 174 T HA -0.103 4.234 4.350 -0.021 0.000 0.270 174 T C 1.739 176.417 174.700 -0.036 0.000 1.088 174 T CA 1.002 63.095 62.100 -0.013 0.000 1.127 174 T CB 0.153 69.025 68.868 0.007 0.000 0.883 174 T HN 0.005 nan 8.240 nan 0.000 0.493 175 K N -0.551 119.804 120.400 -0.074 0.000 2.380 175 K HA 0.201 4.508 4.320 -0.021 0.000 0.200 175 K C -0.490 175.899 176.600 -0.352 0.000 1.201 175 K CA -0.120 55.995 56.287 -0.286 0.000 0.916 175 K CB 0.801 33.031 32.500 -0.451 0.000 1.187 175 K HN 0.450 nan 8.250 nan 0.000 0.498 176 Y N 2.860 123.245 120.300 0.142 0.000 2.748 176 Y HA 0.348 4.886 4.550 -0.021 0.000 0.359 176 Y C -2.493 173.465 175.900 0.096 0.000 1.030 176 Y CA -2.518 55.662 58.100 0.135 0.000 1.169 176 Y CB 1.158 39.739 38.460 0.202 0.000 1.127 176 Y HN 0.053 nan 8.280 nan 0.000 0.644 177 P HA 0.261 nan 4.420 nan 0.000 0.290 177 P C -0.426 176.955 177.300 0.134 0.000 1.276 177 P CA -0.390 62.792 63.100 0.137 0.000 0.808 177 P CB 1.987 33.740 31.700 0.088 0.000 0.966 178 S N 1.320 117.090 115.700 0.117 0.000 2.552 178 S HA 0.228 4.686 4.470 -0.021 0.000 0.314 178 S C 1.053 175.734 174.600 0.136 0.000 1.099 178 S CA -0.352 57.920 58.200 0.120 0.000 1.070 178 S CB 0.892 64.146 63.200 0.090 0.000 0.998 178 S HN 0.282 nan 8.310 nan 0.000 0.474 179 S N 2.484 118.288 115.700 0.173 0.000 2.555 179 S HA 0.022 4.480 4.470 -0.021 0.000 0.230 179 S C 0.959 175.702 174.600 0.237 0.000 0.978 179 S CA 0.447 58.766 58.200 0.198 0.000 0.934 179 S CB -0.135 63.209 63.200 0.239 0.000 0.766 179 S HN 0.478 nan 8.310 nan 0.000 0.533 180 L N 1.051 122.380 121.223 0.177 0.000 2.741 180 L HA 0.326 4.654 4.340 -0.021 0.000 0.237 180 L C 1.620 178.584 176.870 0.156 0.000 1.178 180 L CA 0.338 55.298 54.840 0.201 0.000 0.973 180 L CB -0.362 41.723 42.059 0.043 0.000 1.255 180 L HN 0.060 nan 8.230 nan 0.000 0.498 181 K N 0.198 120.655 120.400 0.094 0.000 2.032 181 K HA -0.109 4.199 4.320 -0.021 0.000 0.209 181 K C 0.949 177.486 176.600 -0.106 0.000 1.048 181 K CA 1.383 57.670 56.287 -0.000 0.000 0.927 181 K CB 0.119 32.614 32.500 -0.009 0.000 0.712 181 K HN 0.422 nan 8.250 nan 0.000 0.441 182 N N -0.095 118.436 118.700 -0.282 0.000 2.398 182 N HA -0.007 4.720 4.740 -0.021 0.000 0.188 182 N C -0.432 174.566 175.510 -0.853 0.000 1.122 182 N CA 0.528 53.198 53.050 -0.634 0.000 0.866 182 N CB 0.336 38.286 38.487 -0.895 0.000 0.970 182 N HN 0.048 nan 8.380 nan 0.000 0.462 183 F N 0.950 120.879 119.950 -0.035 0.000 2.550 183 F HA 0.364 4.878 4.527 -0.021 0.000 0.348 183 F C -1.600 174.171 175.800 -0.048 0.000 1.219 183 F CA -1.957 56.018 58.000 -0.042 0.000 1.203 183 F CB 1.767 40.738 39.000 -0.049 0.000 1.436 183 F HN -0.180 nan 8.300 nan 0.000 0.541 184 P HA -0.156 nan 4.420 nan 0.000 0.216 184 P C 1.667 178.978 177.300 0.019 0.000 1.153 184 P CA 1.407 64.518 63.100 0.017 0.000 0.848 184 P CB 0.595 32.286 31.700 -0.016 0.000 0.787 185 L N -1.398 119.834 121.223 0.015 0.000 2.056 185 L HA -0.145 4.183 4.340 -0.021 0.000 0.207 185 L C 2.703 179.565 176.870 -0.014 0.000 1.078 185 L CA 0.878 55.704 54.840 -0.024 0.000 0.749 185 L CB -1.128 40.898 42.059 -0.055 0.000 0.901 185 L HN -0.047 nan 8.230 nan 0.000 0.433 186 L N 0.252 121.480 121.223 0.009 0.000 2.056 186 L HA -0.205 4.122 4.340 -0.021 0.000 0.207 186 L C 2.570 179.449 176.870 0.015 0.000 1.078 186 L CA 1.747 56.574 54.840 -0.020 0.000 0.749 186 L CB -0.615 41.398 42.059 -0.076 0.000 0.901 186 L HN 0.143 nan 8.230 nan 0.000 0.433 187 K N -0.845 119.573 120.400 0.030 0.000 2.026 187 K HA -0.180 4.128 4.320 -0.021 0.000 0.208 187 K C 1.969 178.611 176.600 0.070 0.000 1.048 187 K CA 1.414 57.728 56.287 0.044 0.000 0.929 187 K CB -0.191 32.336 32.500 0.044 0.000 0.713 187 K HN 0.408 nan 8.250 nan 0.000 0.439 188 A N 1.187 124.039 122.820 0.053 0.000 1.898 188 A HA -0.219 4.088 4.320 -0.021 0.000 0.216 188 A C 2.170 179.800 177.584 0.077 0.000 1.181 188 A CA 1.633 53.696 52.037 0.043 0.000 0.620 188 A CB -0.997 17.996 19.000 -0.011 0.000 0.819 188 A HN 0.569 nan 8.150 nan 0.000 0.442 189 H N 0.488 119.546 119.070 -0.020 0.000 2.319 189 H HA -0.138 4.406 4.556 -0.020 0.000 0.299 189 H C 1.620 177.046 175.328 0.162 0.000 1.092 189 H CA 2.101 58.155 56.048 0.009 0.000 1.302 189 H CB -0.116 29.607 29.762 -0.066 0.000 1.373 189 H HN 0.403 nan 8.280 nan 0.000 0.497 190 N N 0.779 119.660 118.700 0.302 0.000 2.216 190 N HA -0.092 4.636 4.740 -0.021 0.000 0.183 190 N C 1.995 177.662 175.510 0.261 0.000 1.017 190 N CA 0.801 54.074 53.050 0.372 0.000 0.861 190 N CB -0.293 38.413 38.487 0.365 0.000 0.986 190 N HN 0.561 nan 8.380 nan 0.000 0.428 191 E N -0.024 120.281 120.200 0.174 0.000 2.085 191 E HA -0.175 4.163 4.350 -0.021 0.000 0.194 191 E C 1.553 178.197 176.600 0.073 0.000 0.994 191 E CA 0.769 57.242 56.400 0.123 0.000 0.801 191 E CB -0.222 29.537 29.700 0.098 0.000 0.743 191 E HN 0.308 nan 8.360 nan 0.000 0.453 192 F N 1.505 121.404 119.950 -0.084 0.000 2.126 192 F HA -0.225 4.290 4.527 -0.021 0.000 0.299 192 F C 1.907 177.605 175.800 -0.170 0.000 1.096 192 F CA 1.149 59.066 58.000 -0.138 0.000 1.255 192 F CB 0.007 38.881 39.000 -0.211 0.000 0.997 192 F HN -0.059 nan 8.300 nan 0.000 0.479 193 I N 0.644 121.022 120.570 -0.320 0.000 2.252 193 I HA -0.227 3.931 4.170 -0.021 0.000 0.245 193 I C 2.755 178.514 176.117 -0.596 0.000 1.102 193 I CA 1.672 62.649 61.300 -0.538 0.000 1.385 193 I CB -1.979 35.689 38.000 -0.554 0.000 1.064 193 I HN 0.354 nan 8.210 nan 0.000 0.414 194 S N 1.021 116.453 115.700 -0.447 0.000 2.442 194 S HA -0.113 4.345 4.470 -0.021 0.000 0.236 194 S C 1.458 175.965 174.600 -0.154 0.000 1.007 194 S CA 1.035 59.089 58.200 -0.243 0.000 0.965 194 S CB -0.456 62.818 63.200 0.125 0.000 0.773 194 S HN 0.452 nan 8.310 nan 0.000 0.504 195 N N 0.878 119.459 118.700 -0.199 0.000 2.280 195 N HA 0.290 5.018 4.740 -0.021 0.000 0.192 195 N C -0.206 175.183 175.510 -0.202 0.000 1.109 195 N CA 0.013 52.970 53.050 -0.155 0.000 0.855 195 N CB -0.014 38.407 38.487 -0.110 0.000 0.974 195 N HN 0.447 nan 8.380 nan 0.000 0.482 196 L N 2.831 123.878 121.223 -0.293 0.000 2.513 196 L HA 0.058 4.386 4.340 -0.021 0.000 0.272 196 L C -0.820 175.976 176.870 -0.125 0.000 1.187 196 L CA -1.131 53.569 54.840 -0.233 0.000 0.895 196 L CB 0.301 42.225 42.059 -0.226 0.000 1.147 196 L HN -0.100 nan 8.230 nan 0.000 0.483 197 P HA -0.249 nan 4.420 nan 0.000 0.216 197 P C 0.772 178.047 177.300 -0.041 0.000 1.167 197 P CA 1.821 64.884 63.100 -0.061 0.000 0.914 197 P CB 0.027 31.689 31.700 -0.062 0.000 0.793 198 N N -0.981 117.685 118.700 -0.056 0.000 2.223 198 N HA -0.105 4.622 4.740 -0.021 0.000 0.185 198 N C 1.735 177.270 175.510 0.041 0.000 1.016 198 N CA 0.582 53.616 53.050 -0.026 0.000 0.863 198 N CB -0.215 38.215 38.487 -0.096 0.000 0.983 198 N HN 0.087 nan 8.380 nan 0.000 0.429 199 I N 1.304 121.885 120.570 0.019 0.000 2.277 199 I HA -0.147 4.011 4.170 -0.021 0.000 0.243 199 I C 2.394 178.562 176.117 0.084 0.000 1.094 199 I CA 1.008 62.334 61.300 0.044 0.000 1.393 199 I CB -0.917 37.014 38.000 -0.115 0.000 1.078 199 I HN 0.072 nan 8.210 nan 0.000 0.417 200 K N 1.497 121.906 120.400 0.015 0.000 2.063 200 K HA -0.182 4.126 4.320 -0.021 0.000 0.208 200 K C 1.696 178.326 176.600 0.049 0.000 1.048 200 K CA 1.390 57.692 56.287 0.025 0.000 0.928 200 K CB -0.214 32.279 32.500 -0.011 0.000 0.713 200 K HN 0.344 nan 8.250 nan 0.000 0.442 201 N N -0.001 118.731 118.700 0.053 0.000 2.188 201 N HA -0.181 4.547 4.740 -0.021 0.000 0.184 201 N C 1.759 177.322 175.510 0.088 0.000 1.018 201 N CA 0.947 54.029 53.050 0.054 0.000 0.858 201 N CB -0.642 37.871 38.487 0.044 0.000 0.989 201 N HN 0.277 nan 8.380 nan 0.000 0.426 202 Y N 1.744 122.062 120.300 0.030 0.000 2.145 202 Y HA -0.068 4.470 4.550 -0.020 0.000 0.286 202 Y C 2.166 178.105 175.900 0.065 0.000 1.145 202 Y CA 1.270 59.403 58.100 0.055 0.000 1.148 202 Y CB -0.416 38.092 38.460 0.080 0.000 0.981 202 Y HN -0.059 nan 8.280 nan 0.000 0.507 203 I N -0.209 120.372 120.570 0.018 0.000 2.179 203 I HA -0.349 3.808 4.170 -0.021 0.000 0.242 203 I C 2.386 178.452 176.117 -0.085 0.000 1.088 203 I CA 2.030 63.309 61.300 -0.036 0.000 1.357 203 I CB -0.764 37.310 38.000 0.123 0.000 1.051 203 I HN 0.347 nan 8.210 nan 0.000 0.409 204 T N -1.374 113.156 114.554 -0.040 0.000 2.746 204 T HA -0.157 4.181 4.350 -0.021 0.000 0.267 204 T C 1.544 176.203 174.700 -0.069 0.000 1.039 204 T CA 1.728 63.805 62.100 -0.038 0.000 1.142 204 T CB -0.909 67.950 68.868 -0.014 0.000 0.866 204 T HN 0.413 nan 8.240 nan 0.000 0.444 205 N N 0.835 119.480 118.700 -0.092 0.000 2.166 205 N HA -0.060 4.668 4.740 -0.021 0.000 0.186 205 N C 2.186 177.605 175.510 -0.152 0.000 1.019 205 N CA 0.719 53.709 53.050 -0.101 0.000 0.856 205 N CB -0.163 38.278 38.487 -0.077 0.000 0.993 205 N HN 0.367 nan 8.380 nan 0.000 0.426 206 R N 2.114 122.453 120.500 -0.269 0.000 2.081 206 R HA -0.127 4.200 4.340 -0.021 0.000 0.235 206 R C 1.085 177.307 176.300 -0.131 0.000 1.131 206 R CA 1.448 57.385 56.100 -0.271 0.000 0.960 206 R CB 0.030 30.072 30.300 -0.431 0.000 0.856 206 R HN 0.224 nan 8.270 nan 0.000 0.436 207 K N 0.586 120.927 120.400 -0.099 0.000 2.665 207 K HA 0.190 4.498 4.320 -0.021 0.000 0.214 207 K C -0.609 175.966 176.600 -0.043 0.000 1.032 207 K CA 0.807 57.062 56.287 -0.054 0.000 1.198 207 K CB 0.111 32.590 32.500 -0.035 0.000 0.941 207 K HN 0.289 nan 8.250 nan 0.000 0.491 208 E N -1.290 118.879 120.200 -0.051 0.000 7.319 208 E HA 0.155 4.493 4.350 -0.021 0.000 0.251 208 E C -0.246 176.335 176.600 -0.032 0.000 0.944 208 E CA 0.523 56.900 56.400 -0.038 0.000 1.530 208 E CB -2.157 27.528 29.700 -0.026 0.000 0.918 208 E HN 0.998 nan 8.360 nan 0.000 0.271 209 S N 0.000 115.680 115.700 -0.034 0.000 2.498 209 S HA 0.000 4.458 4.470 -0.021 0.000 0.327 209 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 209 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517