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 2o8u_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RXVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ADAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTIALPS MYNDPQFGTS cEITGFGKEQ STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDA GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.057 176.117 -0.100 0.000 1.063 16 I CA 0.000 61.234 61.300 -0.109 0.000 1.566 16 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 17 I N 4.573 125.108 120.570 -0.058 0.000 2.395 17 I HA 0.558 4.725 4.170 -0.005 0.000 0.289 17 I C 1.306 177.389 176.117 -0.058 0.000 1.023 17 I CA 0.823 62.099 61.300 -0.040 0.000 1.350 17 I CB 0.454 38.453 38.000 -0.002 0.000 1.409 17 I HN 0.889 nan 8.210 nan 0.000 0.507 18 G N 4.763 113.523 108.800 -0.068 0.000 2.552 18 G HA2 0.107 4.064 3.960 -0.005 0.000 0.265 18 G HA3 0.107 4.064 3.960 -0.005 0.000 0.265 18 G C 0.419 175.241 174.900 -0.130 0.000 1.234 18 G CA 0.203 45.258 45.100 -0.075 0.000 0.944 18 G HN 1.697 nan 8.290 nan 0.000 0.568 19 G N -0.782 107.953 108.800 -0.110 0.000 2.569 19 G HA2 0.341 4.299 3.960 -0.005 0.000 0.259 19 G HA3 0.341 4.299 3.960 -0.005 0.000 0.259 19 G C -0.006 174.787 174.900 -0.178 0.000 1.263 19 G CA 1.457 46.475 45.100 -0.137 0.000 0.928 19 G HN 2.445 nan 8.290 nan 0.000 0.572 20 E N -1.471 118.597 120.200 -0.220 0.000 2.429 20 E HA 0.697 5.044 4.350 -0.005 0.000 0.276 20 E C -1.089 175.323 176.600 -0.313 0.000 0.953 20 E CA -1.205 55.066 56.400 -0.214 0.000 0.787 20 E CB 1.303 30.955 29.700 -0.081 0.000 1.307 20 E HN 0.388 nan 8.360 nan 0.000 0.458 21 F N 0.428 120.340 119.950 -0.063 0.000 2.380 21 F HA 0.498 5.022 4.527 -0.005 0.000 0.325 21 F C 0.986 176.730 175.800 -0.094 0.000 1.136 21 F CA 0.387 58.340 58.000 -0.079 0.000 1.171 21 F CB 1.873 40.843 39.000 -0.050 0.000 1.230 21 F HN 0.502 nan 8.300 nan 0.000 0.554 22 T N -0.471 114.128 114.554 0.076 0.000 2.731 22 T HA 0.587 4.935 4.350 -0.005 0.000 0.300 22 T C -0.916 173.763 174.700 -0.035 0.000 1.283 22 T CA -0.517 61.570 62.100 -0.022 0.000 1.005 22 T CB 1.250 70.048 68.868 -0.118 0.000 1.420 22 T HN 0.774 nan 8.240 nan 0.000 0.503 23 T N 0.133 114.652 114.554 -0.059 0.000 2.926 23 T HA 0.538 4.885 4.350 -0.005 0.000 0.289 23 T C 1.168 175.815 174.700 -0.088 0.000 1.054 23 T CA -0.681 61.391 62.100 -0.047 0.000 1.015 23 T CB 1.169 70.026 68.868 -0.018 0.000 1.167 23 T HN 0.416 nan 8.240 nan 0.000 0.526 24 I N 0.906 121.445 120.570 -0.052 0.000 2.423 24 I HA -0.086 4.081 4.170 -0.005 0.000 0.254 24 I C 2.054 178.107 176.117 -0.106 0.000 1.151 24 I CA 1.497 62.758 61.300 -0.064 0.000 1.421 24 I CB -0.708 37.311 38.000 0.033 0.000 1.079 24 I HN 0.783 nan 8.210 nan 0.000 0.431 25 E N 0.422 120.579 120.200 -0.072 0.000 2.209 25 E HA -0.182 4.166 4.350 -0.005 0.000 0.196 25 E C 1.562 178.087 176.600 -0.124 0.000 0.993 25 E CA 1.140 57.496 56.400 -0.072 0.000 0.819 25 E CB -0.328 29.351 29.700 -0.035 0.000 0.745 25 E HN 0.505 nan 8.360 nan 0.000 0.477 26 N N 0.102 118.711 118.700 -0.152 0.000 2.398 26 N HA -0.022 4.715 4.740 -0.005 0.000 0.188 26 N C -0.007 175.304 175.510 -0.332 0.000 1.122 26 N CA 0.352 53.296 53.050 -0.177 0.000 0.866 26 N CB 0.709 39.121 38.487 -0.125 0.000 0.970 26 N HN 0.054 nan 8.380 nan 0.000 0.462 27 Q N -0.328 119.168 119.800 -0.507 0.000 3.693 27 Q HA 0.173 4.510 4.340 -0.005 0.000 0.226 27 Q C -2.329 173.119 176.000 -0.920 0.000 0.757 27 Q CA -0.834 54.383 55.803 -0.977 0.000 0.891 27 Q CB 0.984 29.359 28.738 -0.605 0.000 1.561 27 Q HN -0.052 nan 8.270 nan 0.000 0.390 28 P HA -0.125 nan 4.420 nan 0.000 0.226 28 P C 0.210 177.461 177.300 -0.081 0.000 1.146 28 P CA 0.933 63.867 63.100 -0.277 0.000 0.773 28 P CB -0.132 31.511 31.700 -0.095 0.000 0.772 29 W N -2.245 119.141 121.300 0.143 0.000 3.278 29 W HA 0.360 5.016 4.660 -0.005 0.000 0.308 29 W C 0.469 177.085 176.519 0.162 0.000 1.253 29 W CA -1.114 56.308 57.345 0.128 0.000 1.759 29 W CB -1.483 28.037 29.460 0.100 0.000 1.093 29 W HN -0.271 nan 8.180 nan 0.000 0.648 30 F N 3.126 123.010 119.950 -0.110 0.000 2.543 30 F HA 0.466 4.990 4.527 -0.004 0.000 0.375 30 F C 0.375 176.262 175.800 0.144 0.000 1.075 30 F CA -0.771 57.249 58.000 0.033 0.000 1.225 30 F CB 0.501 39.440 39.000 -0.102 0.000 1.099 30 F HN -0.012 nan 8.300 nan 0.000 0.561 31 A N 5.428 127.904 122.820 -0.573 0.000 2.304 31 A HA 0.789 5.106 4.320 -0.005 0.000 0.323 31 A C -0.877 176.426 177.584 -0.469 0.000 1.195 31 A CA -0.396 51.470 52.037 -0.285 0.000 0.826 31 A CB 0.710 19.652 19.000 -0.096 0.000 1.184 31 A HN 1.083 nan 8.150 nan 0.000 0.496 32 A N 3.143 126.026 122.820 0.106 0.000 2.253 32 A HA 0.647 4.964 4.320 -0.005 0.000 0.316 32 A C -0.356 177.477 177.584 0.415 0.000 1.327 32 A CA -0.303 51.999 52.037 0.442 0.000 0.917 32 A CB -0.191 19.301 19.000 0.820 0.000 1.162 32 A HN 0.724 nan 8.150 nan 0.000 0.535 33 I N 2.797 123.423 120.570 0.094 0.000 2.336 33 I HA 0.413 4.580 4.170 -0.005 0.000 0.292 33 I C -0.765 175.311 176.117 -0.069 0.000 0.991 33 I CA -0.336 61.029 61.300 0.109 0.000 1.227 33 I CB 0.940 38.981 38.000 0.069 0.000 1.366 33 I HN 0.668 nan 8.210 nan 0.000 0.466 34 Y N 4.392 124.832 120.300 0.234 0.000 2.630 34 Y HA 0.659 5.206 4.550 -0.005 0.000 0.337 34 Y C -0.062 175.942 175.900 0.173 0.000 1.051 34 Y CA -1.038 57.184 58.100 0.202 0.000 1.121 34 Y CB 1.887 40.505 38.460 0.264 0.000 1.299 34 Y HN 0.432 nan 8.280 nan 0.000 0.498 35 R N 1.486 122.112 120.500 0.211 0.000 2.561 35 R HA 0.520 4.857 4.340 -0.005 0.000 0.297 35 R C -0.900 175.377 176.300 -0.039 0.000 0.969 35 R CA -0.640 55.408 56.100 -0.086 0.000 0.879 35 R CB 1.352 31.515 30.300 -0.228 0.000 1.178 35 R HN 0.803 nan 8.270 nan 0.000 0.445 39 T N 1.218 115.885 114.554 0.189 0.000 2.916 39 T HA 0.749 5.097 4.350 -0.005 0.000 0.292 39 T C -0.765 174.122 174.700 0.312 0.000 1.055 39 T CA -0.737 61.493 62.100 0.218 0.000 1.009 39 T CB 2.052 70.969 68.868 0.082 0.000 1.118 39 T HN 0.609 nan 8.240 nan 0.000 0.497 40 Y N 1.376 121.722 120.300 0.077 0.000 2.480 40 Y HA 0.422 4.969 4.550 -0.005 0.000 0.338 40 Y C 0.651 176.523 175.900 -0.046 0.000 1.220 40 Y CA -0.066 57.916 58.100 -0.197 0.000 1.430 40 Y CB 0.591 38.933 38.460 -0.197 0.000 1.311 40 Y HN 0.513 nan 8.280 nan 0.000 0.575 41 V N 2.148 121.635 119.914 -0.712 0.000 3.001 41 V HA 0.160 4.277 4.120 -0.005 0.000 0.228 41 V C 0.016 175.739 176.094 -0.618 0.000 1.204 41 V CA 0.403 62.438 62.300 -0.442 0.000 1.247 41 V CB 0.523 32.224 31.823 -0.203 0.000 1.093 41 V HN 0.817 nan 8.190 nan 0.000 0.504 42 c N -1.330 116.732 118.600 -0.896 0.000 3.295 42 c HA 0.695 5.262 4.570 -0.005 0.000 0.341 42 c C 0.451 174.333 174.090 -0.346 0.000 1.418 42 c CA -0.583 55.426 56.329 -0.533 0.000 1.240 42 c CB 0.962 43.201 42.510 -0.452 0.000 1.562 42 c HN 0.581 nan 8.230 nan 0.000 0.457 43 G N -0.340 108.468 108.800 0.013 0.000 2.522 43 G HA2 0.756 4.713 3.960 -0.005 0.000 0.304 43 G HA3 0.756 4.713 3.960 -0.005 0.000 0.304 43 G C -0.268 174.566 174.900 -0.111 0.000 1.210 43 G CA 0.307 45.428 45.100 0.037 0.000 0.960 43 G HN 1.423 nan 8.290 nan 0.000 0.497 44 G N -1.688 106.938 108.800 -0.290 0.000 2.600 44 G HA2 0.556 4.513 3.960 -0.005 0.000 0.293 44 G HA3 0.556 4.513 3.960 -0.005 0.000 0.293 44 G C -1.351 173.512 174.900 -0.060 0.000 1.408 44 G CA -0.337 44.707 45.100 -0.094 0.000 0.782 44 G HN 0.879 nan 8.290 nan 0.000 0.482 45 S N -0.709 115.038 115.700 0.078 0.000 2.571 45 S HA 0.474 4.941 4.470 -0.005 0.000 0.284 45 S C -0.935 173.761 174.600 0.159 0.000 1.128 45 S CA -0.490 57.828 58.200 0.198 0.000 0.970 45 S CB 1.779 65.129 63.200 0.250 0.000 1.039 45 S HN 0.732 nan 8.310 nan 0.000 0.485 46 L N 4.908 126.254 121.223 0.206 0.000 2.385 46 L HA 0.406 4.743 4.340 -0.005 0.000 0.281 46 L C 0.734 177.685 176.870 0.135 0.000 1.106 46 L CA 0.222 55.150 54.840 0.148 0.000 0.856 46 L CB -0.038 42.111 42.059 0.150 0.000 1.186 46 L HN 0.822 nan 8.230 nan 0.000 0.453 47 I N 0.949 121.585 120.570 0.110 0.000 3.941 47 I HA 0.335 4.502 4.170 -0.005 0.000 0.321 47 I C 0.311 176.477 176.117 0.083 0.000 1.284 47 I CA 0.196 61.539 61.300 0.072 0.000 1.226 47 I CB -0.027 38.005 38.000 0.054 0.000 1.045 47 I HN 0.605 nan 8.210 nan 0.000 0.420 48 S N -0.906 114.869 115.700 0.125 0.000 2.567 48 S HA 0.479 4.947 4.470 -0.005 0.000 0.270 48 S C -2.507 172.148 174.600 0.092 0.000 1.152 48 S CA -0.893 57.384 58.200 0.128 0.000 0.835 48 S CB 1.481 64.799 63.200 0.196 0.000 1.115 48 S HN -0.242 nan 8.310 nan 0.000 0.459 49 P HA -0.069 nan 4.420 nan 0.000 0.218 49 P C 0.821 178.051 177.300 -0.117 0.000 1.154 49 P CA 1.578 64.672 63.100 -0.010 0.000 0.872 49 P CB -0.113 31.595 31.700 0.012 0.000 0.790 50 c N -5.204 113.327 118.600 -0.116 0.000 2.926 50 c HA 0.208 4.775 4.570 -0.005 0.000 0.272 50 c C 0.451 174.200 174.090 -0.568 0.000 1.249 50 c CA -0.601 55.503 56.329 -0.375 0.000 1.691 50 c CB -1.453 40.790 42.510 -0.445 0.000 1.983 50 c HN 0.207 nan 8.230 nan 0.000 0.615 51 W N 0.109 121.340 121.300 -0.116 0.000 2.656 51 W HA 0.619 5.278 4.660 -0.003 0.000 0.327 51 W C -0.796 175.672 176.519 -0.086 0.000 1.041 51 W CA -0.526 56.758 57.345 -0.101 0.000 1.229 51 W CB 0.998 30.415 29.460 -0.072 0.000 1.397 51 W HN -0.346 nan 8.180 nan 0.000 0.479 52 V N 5.366 125.374 119.914 0.156 0.000 2.495 52 V HA 0.456 4.573 4.120 -0.005 0.000 0.298 52 V C -0.413 175.759 176.094 0.130 0.000 1.031 52 V CA -1.129 61.224 62.300 0.089 0.000 0.871 52 V CB 1.715 33.535 31.823 -0.005 0.000 0.988 52 V HN 0.521 nan 8.190 nan 0.000 0.432 53 I N 3.475 124.116 120.570 0.119 0.000 2.412 53 I HA 0.700 4.867 4.170 -0.005 0.000 0.296 53 I C 0.199 176.376 176.117 0.099 0.000 0.987 53 I CA 0.578 61.952 61.300 0.123 0.000 1.180 53 I CB 1.892 39.965 38.000 0.121 0.000 1.340 53 I HN 0.780 nan 8.210 nan 0.000 0.455 54 S N 4.481 120.244 115.700 0.105 0.000 3.341 54 S HA 0.848 5.315 4.470 -0.005 0.000 0.326 54 S C -1.371 173.260 174.600 0.051 0.000 1.178 54 S CA -0.193 58.064 58.200 0.095 0.000 1.002 54 S CB 1.283 64.595 63.200 0.187 0.000 1.385 54 S HN 0.756 nan 8.310 nan 0.000 0.710 55 A N 0.770 123.587 122.820 -0.005 0.000 2.342 55 A HA 0.616 4.933 4.320 -0.005 0.000 0.323 55 A C 0.713 178.206 177.584 -0.152 0.000 1.125 55 A CA -0.236 51.735 52.037 -0.111 0.000 0.785 55 A CB 0.913 19.802 19.000 -0.186 0.000 1.221 55 A HN 0.683 nan 8.150 nan 0.000 0.463 56 T N 1.072 115.527 114.554 -0.165 0.000 2.788 56 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 56 T C 1.748 176.157 174.700 -0.485 0.000 1.044 56 T CA 2.052 64.001 62.100 -0.253 0.000 1.139 56 T CB -0.494 68.118 68.868 -0.427 0.000 0.867 56 T HN 0.890 nan 8.240 nan 0.000 0.454 57 H N -0.250 118.458 119.070 -0.603 0.000 2.518 57 H HA -0.043 4.510 4.556 -0.004 0.000 0.292 57 H C 1.981 177.064 175.328 -0.408 0.000 1.068 57 H CA 1.113 56.823 56.048 -0.564 0.000 1.275 57 H CB -0.988 28.406 29.762 -0.613 0.000 1.375 57 H HN 0.377 nan 8.280 nan 0.000 0.563 58 c N 0.565 118.611 118.600 -0.922 0.000 2.435 58 c HA 0.051 4.618 4.570 -0.005 0.000 0.279 58 c C 0.987 174.527 174.090 -0.918 0.000 1.321 58 c CA 0.254 55.956 56.329 -1.044 0.000 1.752 58 c CB -1.064 40.521 42.510 -1.542 0.000 1.959 58 c HN 0.366 nan 8.230 nan 0.000 0.500 59 F N 0.020 119.827 119.950 -0.238 0.000 2.671 59 F HA 0.545 5.068 4.527 -0.007 0.000 0.373 59 F C -1.427 174.323 175.800 -0.082 0.000 1.122 59 F CA -1.649 56.265 58.000 -0.144 0.000 1.082 59 F CB -0.462 38.349 39.000 -0.315 0.000 1.399 59 F HN -0.244 nan 8.300 nan 0.000 0.509 60 P HA 0.181 nan 4.420 nan 0.000 0.394 60 P C -0.453 176.932 177.300 0.141 0.000 1.272 60 P CA -0.224 62.961 63.100 0.141 0.000 1.467 60 P CB 0.975 32.723 31.700 0.081 0.000 1.604 61 K N 1.483 121.990 120.400 0.178 0.000 2.332 61 K HA 0.013 4.330 4.320 -0.005 0.000 0.246 61 K C 0.886 177.615 176.600 0.215 0.000 1.066 61 K CA 0.180 56.549 56.287 0.137 0.000 0.898 61 K CB 0.353 32.902 32.500 0.082 0.000 1.192 61 K HN -0.117 nan 8.250 nan 0.000 0.509 62 E N -0.261 119.990 120.200 0.085 0.000 3.085 62 E HA -0.339 4.008 4.350 -0.005 0.000 0.262 62 E C 0.203 176.811 176.600 0.013 0.000 1.038 62 E CA 1.951 58.377 56.400 0.043 0.000 0.715 62 E CB -1.254 28.455 29.700 0.015 0.000 1.362 62 E HN 0.611 nan 8.360 nan 0.000 0.458 63 D N -0.553 119.836 120.400 -0.018 0.000 2.340 63 D HA 0.060 4.697 4.640 -0.005 0.000 0.220 63 D C 0.131 176.189 176.300 -0.403 0.000 1.039 63 D CA 0.444 54.305 54.000 -0.232 0.000 0.866 63 D CB -0.069 40.509 40.800 -0.371 0.000 0.913 63 D HN 0.321 nan 8.370 nan 0.000 0.523 64 Y N -0.151 120.172 120.300 0.037 0.000 2.487 64 Y HA 0.526 5.076 4.550 0.001 0.000 0.337 64 Y C 0.379 176.303 175.900 0.040 0.000 1.076 64 Y CA -0.906 57.233 58.100 0.064 0.000 1.115 64 Y CB 1.824 40.324 38.460 0.068 0.000 1.235 64 Y HN -0.338 nan 8.280 nan 0.000 0.468 65 I N 2.362 123.076 120.570 0.241 0.000 2.499 65 I HA 0.458 4.625 4.170 -0.005 0.000 0.288 65 I C -1.326 174.884 176.117 0.154 0.000 1.048 65 I CA -0.951 60.403 61.300 0.088 0.000 1.062 65 I CB 1.902 39.898 38.000 -0.006 0.000 1.238 65 I HN 0.209 nan 8.210 nan 0.000 0.426 66 V N 6.238 126.183 119.914 0.053 0.000 2.495 66 V HA 0.449 4.566 4.120 -0.005 0.000 0.298 66 V C -1.055 175.104 176.094 0.107 0.000 1.031 66 V CA -0.672 61.726 62.300 0.162 0.000 0.871 66 V CB 1.724 33.631 31.823 0.140 0.000 0.988 66 V HN 0.425 nan 8.190 nan 0.000 0.432 67 Y N 4.175 124.688 120.300 0.355 0.000 2.429 67 Y HA 0.737 5.284 4.550 -0.005 0.000 0.342 67 Y C -0.063 176.030 175.900 0.321 0.000 1.004 67 Y CA -0.716 57.579 58.100 0.326 0.000 1.075 67 Y CB 1.900 40.538 38.460 0.298 0.000 1.214 67 Y HN 0.396 nan 8.280 nan 0.000 0.455 68 L N 1.005 122.528 121.223 0.500 0.000 2.370 68 L HA 0.625 4.962 4.340 -0.005 0.000 0.266 68 L C 0.629 177.689 176.870 0.317 0.000 1.002 68 L CA -0.904 54.158 54.840 0.370 0.000 0.818 68 L CB 2.154 44.432 42.059 0.365 0.000 1.325 68 L HN 0.897 nan 8.230 nan 0.000 0.418 69 G N 1.482 110.430 108.800 0.247 0.000 2.176 69 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.252 69 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.252 69 G C 0.049 175.063 174.900 0.190 0.000 1.024 69 G CA 0.382 45.593 45.100 0.185 0.000 0.755 69 G HN 0.634 nan 8.290 nan 0.000 0.507 70 R N -0.270 120.387 120.500 0.261 0.000 2.387 70 R HA 0.636 4.973 4.340 -0.005 0.000 0.314 70 R C 1.027 177.522 176.300 0.325 0.000 0.958 70 R CA -0.018 56.234 56.100 0.253 0.000 0.846 70 R CB 0.876 31.335 30.300 0.265 0.000 1.147 70 R HN 0.049 nan 8.270 nan 0.000 0.447 71 S N 3.043 118.888 115.700 0.242 0.000 2.512 71 S HA 0.272 4.739 4.470 -0.005 0.000 0.216 71 S C 0.196 175.031 174.600 0.392 0.000 1.006 71 S CA -0.180 58.163 58.200 0.238 0.000 0.915 71 S CB 0.345 63.605 63.200 0.100 0.000 0.824 71 S HN 0.495 nan 8.310 nan 0.000 0.497 72 R N 1.067 121.748 120.500 0.301 0.000 2.637 72 R HA 0.382 4.719 4.340 -0.005 0.000 0.291 72 R C 0.602 176.823 176.300 -0.133 0.000 0.963 72 R CA -0.487 55.705 56.100 0.154 0.000 0.901 72 R CB 1.377 31.699 30.300 0.036 0.000 1.160 72 R HN 0.146 nan 8.270 nan 0.000 0.457 73 L N 1.727 122.690 121.223 -0.433 0.000 2.005 73 L HA -0.112 4.225 4.340 -0.005 0.000 0.207 73 L C 0.669 177.409 176.870 -0.216 0.000 1.072 73 L CA 1.582 56.003 54.840 -0.698 0.000 0.744 73 L CB 0.093 41.763 42.059 -0.647 0.000 0.895 73 L HN 0.560 nan 8.230 nan 0.000 0.433 74 N N -0.606 118.008 118.700 -0.145 0.000 2.275 74 N HA 0.124 4.861 4.740 -0.005 0.000 0.236 74 N C -0.725 174.720 175.510 -0.109 0.000 1.154 74 N CA 0.064 53.055 53.050 -0.097 0.000 0.866 74 N CB 1.163 39.615 38.487 -0.057 0.000 1.093 74 N HN 0.057 nan 8.380 nan 0.000 0.515 75 S N 0.510 116.138 115.700 -0.121 0.000 2.541 75 S HA 0.341 4.809 4.470 -0.005 0.000 0.280 75 S C -0.460 174.063 174.600 -0.129 0.000 1.112 75 S CA -0.829 57.310 58.200 -0.102 0.000 0.925 75 S CB 1.827 64.990 63.200 -0.060 0.000 1.067 75 S HN 0.097 nan 8.310 nan 0.000 0.479 76 N N 2.659 121.286 118.700 -0.122 0.000 2.415 76 N HA 0.122 4.859 4.740 -0.005 0.000 0.250 76 N C -0.404 175.072 175.510 -0.057 0.000 1.127 76 N CA 0.137 53.113 53.050 -0.123 0.000 0.945 76 N CB 0.501 38.931 38.487 -0.096 0.000 1.196 76 N HN 0.469 nan 8.380 nan 0.000 0.499 77 T N 1.536 116.069 114.554 -0.035 0.000 2.934 77 T HA -0.075 4.273 4.350 -0.005 0.000 0.306 77 T C 0.851 175.560 174.700 0.016 0.000 1.042 77 T CA 0.060 62.166 62.100 0.010 0.000 1.145 77 T CB 0.687 69.586 68.868 0.051 0.000 0.982 77 T HN 0.389 nan 8.240 nan 0.000 0.544 78 Q N 1.406 121.216 119.800 0.015 0.000 2.274 78 Q HA 0.308 4.645 4.340 -0.005 0.000 0.280 78 Q C 1.225 177.243 176.000 0.031 0.000 1.047 78 Q CA 0.942 56.755 55.803 0.017 0.000 0.907 78 Q CB -0.238 28.507 28.738 0.012 0.000 1.171 78 Q HN 1.034 nan 8.270 nan 0.000 0.381 79 G N 2.730 111.550 108.800 0.034 0.000 2.176 79 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.232 79 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.232 79 G C -0.188 174.754 174.900 0.069 0.000 0.986 79 G CA 0.243 45.370 45.100 0.046 0.000 0.643 79 G HN 0.775 nan 8.290 nan 0.000 0.522 80 E N 0.184 120.431 120.200 0.079 0.000 2.392 80 E HA 0.629 4.976 4.350 -0.005 0.000 0.259 80 E C 0.319 176.987 176.600 0.113 0.000 1.108 80 E CA -0.359 56.119 56.400 0.130 0.000 0.916 80 E CB 0.663 30.450 29.700 0.144 0.000 0.989 80 E HN 0.348 nan 8.360 nan 0.000 0.432 81 M N 1.270 120.958 119.600 0.146 0.000 2.465 81 M HA 0.321 4.798 4.480 -0.005 0.000 0.316 81 M C -0.564 175.623 176.300 -0.188 0.000 1.121 81 M CA -0.836 54.419 55.300 -0.076 0.000 0.934 81 M CB 2.434 34.992 32.600 -0.069 0.000 1.692 81 M HN 0.503 nan 8.290 nan 0.000 0.444 82 K N 2.340 122.421 120.400 -0.533 0.000 2.221 82 K HA 0.725 5.043 4.320 -0.005 0.000 0.258 82 K C -1.974 174.104 176.600 -0.870 0.000 0.944 82 K CA -0.290 55.619 56.287 -0.629 0.000 0.823 82 K CB 1.265 33.507 32.500 -0.430 0.000 1.113 82 K HN 0.484 nan 8.250 nan 0.000 0.431 83 F N 1.259 121.062 119.950 -0.245 0.000 2.576 83 F HA 0.351 4.874 4.527 -0.006 0.000 0.313 83 F C 0.134 175.846 175.800 -0.146 0.000 1.078 83 F CA -0.869 57.039 58.000 -0.153 0.000 0.921 83 F CB 1.977 40.909 39.000 -0.114 0.000 1.232 83 F HN 0.449 nan 8.300 nan 0.000 0.459 84 E N 0.401 120.651 120.200 0.082 0.000 2.250 84 E HA 0.555 4.902 4.350 -0.005 0.000 0.265 84 E C -1.241 175.371 176.600 0.021 0.000 1.033 84 E CA -0.988 55.427 56.400 0.026 0.000 0.888 84 E CB 2.059 31.759 29.700 -0.001 0.000 1.151 84 E HN 0.239 nan 8.360 nan 0.000 0.412 85 V N 2.237 122.152 119.914 0.001 0.000 2.304 85 V HA 0.017 4.134 4.120 -0.005 0.000 0.269 85 V C 1.083 177.130 176.094 -0.077 0.000 1.036 85 V CA 0.078 62.343 62.300 -0.058 0.000 0.840 85 V CB 0.807 32.595 31.823 -0.059 0.000 1.036 85 V HN 0.768 nan 8.190 nan 0.000 0.466 86 E N 3.907 124.033 120.200 -0.124 0.000 2.208 86 E HA -0.058 4.289 4.350 -0.005 0.000 0.193 86 E C 0.089 176.620 176.600 -0.116 0.000 0.988 86 E CA 0.707 57.035 56.400 -0.119 0.000 0.828 86 E CB 0.347 29.950 29.700 -0.161 0.000 0.763 86 E HN 0.731 nan 8.360 nan 0.000 0.478 87 N N 0.380 118.989 118.700 -0.152 0.000 2.503 87 N HA 0.157 4.895 4.740 -0.005 0.000 0.287 87 N C -1.849 173.594 175.510 -0.112 0.000 1.096 87 N CA -0.513 52.478 53.050 -0.099 0.000 0.936 87 N CB 1.728 40.179 38.487 -0.059 0.000 1.570 87 N HN -0.036 nan 8.380 nan 0.000 0.504 88 L N 3.304 124.458 121.223 -0.115 0.000 2.297 88 L HA 0.574 4.911 4.340 -0.005 0.000 0.277 88 L C -0.845 175.951 176.870 -0.122 0.000 1.040 88 L CA -0.362 54.352 54.840 -0.209 0.000 0.867 88 L CB 0.130 42.011 42.059 -0.297 0.000 1.244 88 L HN 0.475 nan 8.230 nan 0.000 0.433 89 I N 6.157 126.688 120.570 -0.064 0.000 2.297 89 I HA 0.250 4.418 4.170 -0.005 0.000 0.291 89 I C -0.256 175.896 176.117 0.057 0.000 1.033 89 I CA -0.252 61.043 61.300 -0.008 0.000 1.253 89 I CB 0.562 38.533 38.000 -0.048 0.000 1.396 89 I HN 0.444 nan 8.210 nan 0.000 0.476 90 L N 5.291 126.547 121.223 0.054 0.000 2.375 90 L HA 0.386 4.723 4.340 -0.005 0.000 0.268 90 L C 0.098 177.072 176.870 0.173 0.000 1.058 90 L CA -0.890 53.995 54.840 0.075 0.000 0.803 90 L CB 0.974 43.038 42.059 0.008 0.000 1.212 90 L HN 0.507 nan 8.230 nan 0.000 0.451 91 H N 1.145 120.211 119.070 -0.006 0.000 2.800 91 H HA 0.074 4.627 4.556 -0.005 0.000 0.291 91 H C 0.631 176.005 175.328 0.077 0.000 1.076 91 H CA 0.041 56.043 56.048 -0.076 0.000 1.452 91 H CB 0.802 30.284 29.762 -0.467 0.000 1.461 91 H HN 0.434 nan 8.280 nan 0.000 0.488 92 K N 2.894 123.380 120.400 0.144 0.000 2.360 92 K HA -0.117 4.200 4.320 -0.005 0.000 0.201 92 K C 0.136 176.895 176.600 0.265 0.000 1.046 92 K CA 1.156 57.560 56.287 0.194 0.000 0.940 92 K CB 0.296 32.885 32.500 0.149 0.000 0.748 92 K HN 0.697 nan 8.250 nan 0.000 0.465 93 D N -0.304 120.372 120.400 0.461 0.000 2.368 93 D HA -0.037 4.601 4.640 -0.005 0.000 0.218 93 D C -0.196 176.215 176.300 0.186 0.000 1.112 93 D CA -0.152 54.027 54.000 0.298 0.000 0.834 93 D CB -0.106 40.869 40.800 0.291 0.000 0.953 93 D HN 0.119 nan 8.370 nan 0.000 0.505 94 Y N 2.847 123.212 120.300 0.108 0.000 2.597 94 Y HA 0.127 4.675 4.550 -0.003 0.000 0.336 94 Y C 0.373 176.294 175.900 0.036 0.000 1.216 94 Y CA -0.271 57.845 58.100 0.027 0.000 1.463 94 Y CB 0.512 38.986 38.460 0.023 0.000 1.303 94 Y HN -0.119 nan 8.280 nan 0.000 0.576 95 S N 3.816 119.004 115.700 -0.854 0.000 2.556 95 S HA 0.918 5.385 4.470 -0.005 0.000 0.271 95 S C -1.397 172.761 174.600 -0.737 0.000 1.135 95 S CA -0.558 57.275 58.200 -0.610 0.000 0.858 95 S CB 1.417 64.432 63.200 -0.309 0.000 1.114 95 S HN 1.262 nan 8.310 nan 0.000 0.468 96 A N 1.373 123.961 122.820 -0.387 0.000 2.393 96 A HA 0.782 5.099 4.320 -0.005 0.000 0.306 96 A C -1.216 176.301 177.584 -0.112 0.000 1.050 96 A CA -0.573 51.367 52.037 -0.161 0.000 0.724 96 A CB 0.475 19.484 19.000 0.015 0.000 1.248 96 A HN 1.094 nan 8.150 nan 0.000 0.424 97 D N 0.623 120.925 120.400 -0.164 0.000 4.733 97 D HA 0.109 4.746 4.640 -0.005 0.000 0.239 97 D C 0.356 176.564 176.300 -0.154 0.000 1.075 97 D CA 2.031 55.908 54.000 -0.204 0.000 1.258 97 D CB -1.276 39.436 40.800 -0.147 0.000 0.761 97 D HN 2.343 nan 8.370 nan 0.000 0.378 98 A N 2.018 124.055 122.820 -1.305 0.000 2.434 98 A HA -0.175 4.142 4.320 -0.005 0.000 0.685 98 A C -0.540 176.342 177.584 -1.170 0.000 0.145 98 A CA 1.014 51.835 52.037 -2.027 0.000 0.062 98 A CB -0.782 17.335 19.000 -1.472 0.000 3.970 98 A HN 0.702 nan 8.150 nan 0.000 0.548 99 H N 1.621 120.092 119.070 -0.999 0.000 2.466 99 H HA 0.618 5.172 4.556 -0.004 0.000 0.338 99 H C 0.054 175.157 175.328 -0.375 0.000 1.091 99 H CA -0.735 55.063 56.048 -0.416 0.000 1.207 99 H CB 1.154 30.870 29.762 -0.077 0.000 1.466 99 H HN 0.732 nan 8.280 nan 0.000 0.493 100 H N 2.679 121.641 119.070 -0.181 0.000 2.472 100 H HA 0.102 4.655 4.556 -0.005 0.000 0.338 100 H C 0.207 175.475 175.328 -0.100 0.000 1.133 100 H CA -0.680 55.296 56.048 -0.120 0.000 1.216 100 H CB 1.273 30.934 29.762 -0.168 0.000 1.497 100 H HN 0.799 nan 8.280 nan 0.000 0.500 101 N N 1.911 120.627 118.700 0.027 0.000 2.714 101 N HA -0.205 4.532 4.740 -0.005 0.000 0.252 101 N C -0.520 174.865 175.510 -0.208 0.000 1.014 101 N CA 0.651 53.589 53.050 -0.187 0.000 0.735 101 N CB -0.884 37.345 38.487 -0.431 0.000 0.924 101 N HN 0.632 nan 8.380 nan 0.000 0.540 102 D N 1.142 121.495 120.400 -0.079 0.000 2.545 102 D HA 0.378 5.015 4.640 -0.005 0.000 0.227 102 D C 0.049 176.226 176.300 -0.205 0.000 1.150 102 D CA 0.123 54.148 54.000 0.042 0.000 1.046 102 D CB -0.221 40.713 40.800 0.224 0.000 1.098 102 D HN 0.459 nan 8.370 nan 0.000 0.502 103 I N 0.932 121.302 120.570 -0.333 0.000 2.752 103 I HA 0.657 4.824 4.170 -0.005 0.000 0.295 103 I C -1.700 174.285 176.117 -0.221 0.000 1.219 103 I CA -0.628 60.447 61.300 -0.375 0.000 1.030 103 I CB 1.739 39.287 38.000 -0.754 0.000 1.259 103 I HN 0.242 nan 8.210 nan 0.000 0.423 104 A N 7.211 130.041 122.820 0.017 0.000 2.572 104 A HA 0.838 5.155 4.320 -0.005 0.000 0.295 104 A C -2.089 175.630 177.584 0.225 0.000 1.072 104 A CA -0.532 51.605 52.037 0.167 0.000 0.691 104 A CB 1.825 20.887 19.000 0.103 0.000 1.291 104 A HN 0.623 nan 8.150 nan 0.000 0.404 105 L N 1.066 122.415 121.223 0.210 0.000 2.365 105 L HA 0.613 4.950 4.340 -0.005 0.000 0.273 105 L C -1.496 175.434 176.870 0.101 0.000 1.000 105 L CA -0.686 54.263 54.840 0.181 0.000 0.819 105 L CB 1.913 44.041 42.059 0.114 0.000 1.284 105 L HN 0.595 nan 8.230 nan 0.000 0.418 106 L N 3.783 125.057 121.223 0.085 0.000 2.343 106 L HA 0.427 4.764 4.340 -0.005 0.000 0.278 106 L C -0.205 176.559 176.870 -0.176 0.000 0.996 106 L CA -0.221 54.555 54.840 -0.106 0.000 0.831 106 L CB 1.608 43.537 42.059 -0.216 0.000 1.232 106 L HN 0.386 nan 8.230 nan 0.000 0.413 107 K N 4.977 125.118 120.400 -0.432 0.000 2.285 107 K HA 0.552 4.869 4.320 -0.005 0.000 0.286 107 K C -0.399 175.888 176.600 -0.522 0.000 1.072 107 K CA -0.439 55.291 56.287 -0.929 0.000 0.913 107 K CB 0.599 32.370 32.500 -1.216 0.000 1.067 107 K HN 0.675 nan 8.250 nan 0.000 0.479 108 I N 1.033 121.306 120.570 -0.495 0.000 2.488 108 I HA 0.584 4.751 4.170 -0.005 0.000 0.299 108 I C -0.454 175.519 176.117 -0.239 0.000 0.984 108 I CA -0.900 60.198 61.300 -0.337 0.000 1.250 108 I CB 1.559 39.246 38.000 -0.521 0.000 1.389 108 I HN 0.639 nan 8.210 nan 0.000 0.488 109 R N 3.434 123.930 120.500 -0.006 0.000 2.680 109 R HA 0.375 4.713 4.340 -0.005 0.000 0.269 109 R C -0.551 175.865 176.300 0.194 0.000 1.026 109 R CA -0.880 55.267 56.100 0.077 0.000 0.889 109 R CB 1.549 31.831 30.300 -0.030 0.000 1.241 109 R HN 0.797 nan 8.270 nan 0.000 0.463 110 R N 1.061 121.590 120.500 0.049 0.000 2.305 110 R HA -0.191 4.146 4.340 -0.005 0.000 0.303 110 R C -0.581 175.802 176.300 0.138 0.000 0.969 110 R CA 0.877 57.019 56.100 0.069 0.000 1.020 110 R CB -0.465 29.876 30.300 0.068 0.000 0.784 110 R HN 0.699 nan 8.270 nan 0.000 0.428 111 c N 0.910 119.551 118.600 0.069 0.000 2.694 111 c HA 0.568 5.135 4.570 -0.005 0.000 0.324 111 c C 0.910 175.061 174.090 0.101 0.000 1.813 111 c CA -0.121 56.201 56.329 -0.011 0.000 2.009 111 c CB 0.168 42.617 42.510 -0.101 0.000 1.939 111 c HN 0.817 nan 8.230 nan 0.000 0.551 112 A N 0.163 122.923 122.820 -0.099 0.000 2.445 112 A HA 0.362 4.679 4.320 -0.005 0.000 0.242 112 A C -0.334 177.323 177.584 0.122 0.000 1.075 112 A CA 0.167 52.242 52.037 0.064 0.000 0.777 112 A CB -0.045 18.901 19.000 -0.090 0.000 1.013 112 A HN 0.840 nan 8.150 nan 0.000 0.493 113 Q N 1.950 121.855 119.800 0.175 0.000 2.381 113 Q HA 0.325 4.662 4.340 -0.005 0.000 0.263 113 Q C -2.532 173.536 176.000 0.113 0.000 1.030 113 Q CA -1.795 54.080 55.803 0.120 0.000 0.772 113 Q CB 1.238 30.043 28.738 0.111 0.000 1.232 113 Q HN 0.498 nan 8.270 nan 0.000 0.476 114 P HA -0.113 nan 4.420 nan 0.000 0.264 114 P C -0.612 176.739 177.300 0.086 0.000 1.179 114 P CA 0.583 63.739 63.100 0.094 0.000 0.763 114 P CB 0.687 32.437 31.700 0.083 0.000 0.806 115 S N 1.104 116.857 115.700 0.087 0.000 2.724 115 S HA 0.368 4.835 4.470 -0.005 0.000 0.278 115 S C 0.703 175.344 174.600 0.069 0.000 1.190 115 S CA -0.971 57.273 58.200 0.073 0.000 0.860 115 S CB 1.154 64.397 63.200 0.073 0.000 1.206 115 S HN 0.321 nan 8.310 nan 0.000 0.507 116 R N 0.206 120.739 120.500 0.055 0.000 2.189 116 R HA -0.016 4.321 4.340 -0.005 0.000 0.223 116 R C 1.495 177.819 176.300 0.040 0.000 1.092 116 R CA 1.911 58.038 56.100 0.045 0.000 0.989 116 R CB -0.543 29.777 30.300 0.035 0.000 0.876 116 R HN 0.853 nan 8.270 nan 0.000 0.457 117 T N -3.052 111.533 114.554 0.051 0.000 3.044 117 T HA 0.342 4.689 4.350 -0.005 0.000 0.260 117 T C 0.495 175.239 174.700 0.074 0.000 1.019 117 T CA -0.349 61.781 62.100 0.049 0.000 0.921 117 T CB 0.253 69.157 68.868 0.059 0.000 1.053 117 T HN -0.010 nan 8.240 nan 0.000 0.533 118 I N 1.799 122.425 120.570 0.093 0.000 2.529 118 I HA 0.451 4.618 4.170 -0.005 0.000 0.284 118 I C -1.253 174.946 176.117 0.138 0.000 1.088 118 I CA -0.704 60.672 61.300 0.126 0.000 1.062 118 I CB 1.884 39.974 38.000 0.151 0.000 1.218 118 I HN 0.056 nan 8.210 nan 0.000 0.442 119 Q N 3.100 123.009 119.800 0.182 0.000 2.511 119 Q HA 0.492 4.829 4.340 -0.005 0.000 0.289 119 Q C -0.515 175.665 176.000 0.301 0.000 1.021 119 Q CA -0.747 55.189 55.803 0.222 0.000 0.785 119 Q CB 2.811 31.699 28.738 0.250 0.000 1.472 119 Q HN 0.739 nan 8.270 nan 0.000 0.411 120 T N -2.010 112.681 114.554 0.230 0.000 2.881 120 T HA 0.710 5.057 4.350 -0.005 0.000 0.278 120 T C -0.051 174.718 174.700 0.115 0.000 0.982 120 T CA -0.597 61.614 62.100 0.186 0.000 0.989 120 T CB 0.865 69.790 68.868 0.095 0.000 1.058 120 T HN 0.429 nan 8.240 nan 0.000 0.529 121 I N 1.145 121.672 120.570 -0.070 0.000 2.465 121 I HA 0.656 4.823 4.170 -0.005 0.000 0.291 121 I C 0.099 176.064 176.117 -0.253 0.000 1.014 121 I CA -1.078 59.960 61.300 -0.437 0.000 1.093 121 I CB 1.141 38.559 38.000 -0.970 0.000 1.267 121 I HN 1.053 nan 8.210 nan 0.000 0.431 122 A N 7.483 130.160 122.820 -0.239 0.000 2.462 122 A HA 0.509 4.826 4.320 -0.005 0.000 0.243 122 A C -0.323 177.186 177.584 -0.125 0.000 1.076 122 A CA -0.244 51.712 52.037 -0.136 0.000 0.773 122 A CB -0.022 18.913 19.000 -0.108 0.000 1.010 122 A HN 0.776 nan 8.150 nan 0.000 0.493 123 L N 2.557 123.739 121.223 -0.068 0.000 2.399 123 L HA 0.359 4.697 4.340 -0.005 0.000 0.266 123 L C -1.915 174.939 176.870 -0.027 0.000 1.114 123 L CA -1.891 52.926 54.840 -0.039 0.000 0.804 123 L CB 0.877 42.932 42.059 -0.008 0.000 1.146 123 L HN 0.480 nan 8.230 nan 0.000 0.451 124 P HA 0.141 nan 4.420 nan 0.000 0.274 124 P C -0.970 176.342 177.300 0.019 0.000 1.246 124 P CA -0.400 62.702 63.100 0.003 0.000 0.795 124 P CB 0.655 32.366 31.700 0.019 0.000 1.006 125 S N 0.837 116.551 115.700 0.024 0.000 2.610 125 S HA 0.298 4.765 4.470 -0.005 0.000 0.273 125 S C 0.398 175.036 174.600 0.064 0.000 1.274 125 S CA -0.546 57.675 58.200 0.035 0.000 1.023 125 S CB 0.070 63.286 63.200 0.027 0.000 0.962 125 S HN 0.360 nan 8.310 nan 0.000 0.523 126 M N 2.742 122.393 119.600 0.086 0.000 2.256 126 M HA -0.100 4.377 4.480 -0.005 0.000 0.392 126 M C -0.242 176.205 176.300 0.246 0.000 1.406 126 M CA 0.923 56.324 55.300 0.168 0.000 0.861 126 M CB -1.063 31.642 32.600 0.175 0.000 1.977 126 M HN 0.784 nan 8.290 nan 0.000 0.492 127 Y N 0.174 120.427 120.300 -0.077 0.000 3.617 127 Y HA -0.286 4.261 4.550 -0.004 0.000 0.215 127 Y C 0.437 176.348 175.900 0.018 0.000 1.178 127 Y CA 0.893 58.946 58.100 -0.078 0.000 1.517 127 Y CB -2.256 36.093 38.460 -0.185 0.000 1.457 127 Y HN 0.686 nan 8.280 nan 0.000 0.615 128 N N 1.776 120.552 118.700 0.125 0.000 2.609 128 N HA 0.272 5.009 4.740 -0.005 0.000 0.234 128 N C -1.359 174.188 175.510 0.062 0.000 1.001 128 N CA -0.392 52.709 53.050 0.084 0.000 0.926 128 N CB 0.567 39.087 38.487 0.055 0.000 1.130 128 N HN 0.102 nan 8.380 nan 0.000 0.510 129 D N 2.388 122.828 120.400 0.066 0.000 2.433 129 D HA 0.423 5.060 4.640 -0.005 0.000 0.236 129 D C -2.264 174.048 176.300 0.020 0.000 1.026 129 D CA -1.200 52.825 54.000 0.040 0.000 0.884 129 D CB 1.455 42.287 40.800 0.053 0.000 1.384 129 D HN 0.331 nan 8.370 nan 0.000 0.477 130 P HA 0.078 nan 4.420 nan 0.000 0.270 130 P C -0.292 176.992 177.300 -0.027 0.000 1.223 130 P CA -0.151 62.934 63.100 -0.024 0.000 0.785 130 P CB 0.581 32.259 31.700 -0.036 0.000 0.923 131 Q N 0.614 120.366 119.800 -0.080 0.000 2.421 131 Q HA 0.205 4.542 4.340 -0.005 0.000 0.255 131 Q C 0.034 175.944 176.000 -0.150 0.000 1.013 131 Q CA -0.329 55.376 55.803 -0.163 0.000 0.895 131 Q CB 0.033 28.594 28.738 -0.295 0.000 1.271 131 Q HN 0.404 nan 8.270 nan 0.000 0.460 132 F N -0.565 119.381 119.950 -0.006 0.000 2.595 132 F HA 0.359 4.883 4.527 -0.005 0.000 0.359 132 F C 1.279 177.065 175.800 -0.023 0.000 1.147 132 F CA 0.261 58.252 58.000 -0.014 0.000 1.341 132 F CB 0.005 39.002 39.000 -0.006 0.000 1.104 132 F HN 0.729 nan 8.300 nan 0.000 0.603 133 G N 1.255 110.172 108.800 0.196 0.000 2.213 133 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.236 133 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.236 133 G C 0.294 175.186 174.900 -0.012 0.000 0.991 133 G CA -0.043 45.110 45.100 0.089 0.000 0.629 133 G HN 0.967 nan 8.290 nan 0.000 0.517 134 T N 2.171 116.704 114.554 -0.036 0.000 2.916 134 T HA 0.479 4.826 4.350 -0.005 0.000 0.303 134 T C 0.586 175.258 174.700 -0.046 0.000 1.025 134 T CA 0.762 62.831 62.100 -0.051 0.000 1.142 134 T CB 1.255 70.089 68.868 -0.057 0.000 0.947 134 T HN 0.289 nan 8.240 nan 0.000 0.544 135 S N 2.144 117.815 115.700 -0.048 0.000 2.489 135 S HA 0.436 4.903 4.470 -0.005 0.000 0.277 135 S C 0.027 174.595 174.600 -0.054 0.000 1.230 135 S CA -0.806 57.363 58.200 -0.052 0.000 1.053 135 S CB 0.091 63.264 63.200 -0.045 0.000 0.955 135 S HN 0.773 nan 8.310 nan 0.000 0.488 136 c N 2.225 120.783 118.600 -0.070 0.000 2.973 136 c HA 0.730 5.298 4.570 -0.005 0.000 0.329 136 c C -0.089 173.960 174.090 -0.068 0.000 1.327 136 c CA -1.037 55.249 56.329 -0.072 0.000 1.632 136 c CB 1.426 43.869 42.510 -0.112 0.000 2.098 136 c HN 0.929 nan 8.230 nan 0.000 0.469 137 E N 1.009 121.182 120.200 -0.044 0.000 2.277 137 E HA 0.811 5.159 4.350 -0.005 0.000 0.266 137 E C -1.436 175.153 176.600 -0.020 0.000 0.901 137 E CA -0.492 55.891 56.400 -0.028 0.000 0.782 137 E CB 1.770 31.474 29.700 0.007 0.000 1.228 137 E HN 0.743 nan 8.360 nan 0.000 0.424 138 I N -1.427 119.130 120.570 -0.021 0.000 2.689 138 I HA 0.640 4.807 4.170 -0.005 0.000 0.299 138 I C -0.932 175.166 176.117 -0.033 0.000 1.059 138 I CA -0.772 60.537 61.300 0.016 0.000 1.055 138 I CB 2.514 40.550 38.000 0.059 0.000 1.243 138 I HN 0.397 nan 8.210 nan 0.000 0.425 139 T N 2.654 117.187 114.554 -0.035 0.000 2.909 139 T HA 0.874 5.222 4.350 -0.005 0.000 0.299 139 T C -0.226 174.287 174.700 -0.312 0.000 1.073 139 T CA -0.700 61.253 62.100 -0.246 0.000 0.999 139 T CB 1.929 70.585 68.868 -0.353 0.000 1.098 139 T HN 1.253 nan 8.240 nan 0.000 0.477 140 G N 0.236 108.715 108.800 -0.535 0.000 2.328 140 G HA2 0.454 4.411 3.960 -0.005 0.000 0.295 140 G HA3 0.454 4.411 3.960 -0.005 0.000 0.295 140 G C -1.272 173.354 174.900 -0.457 0.000 1.413 140 G CA -0.712 44.146 45.100 -0.403 0.000 0.817 140 G HN 0.494 nan 8.290 nan 0.000 0.546 141 F N 1.491 121.370 119.950 -0.118 0.000 2.641 141 F HA 0.392 4.917 4.527 -0.003 0.000 0.302 141 F C 1.812 177.430 175.800 -0.303 0.000 1.098 141 F CA -0.020 57.845 58.000 -0.226 0.000 1.318 141 F CB 0.605 39.325 39.000 -0.466 0.000 1.035 141 F HN 0.636 nan 8.300 nan 0.000 0.551 142 G N 0.432 109.136 108.800 -0.158 0.000 2.684 142 G HA2 0.092 4.049 3.960 -0.005 0.000 0.255 142 G HA3 0.092 4.049 3.960 -0.005 0.000 0.255 142 G C 0.044 174.749 174.900 -0.324 0.000 1.219 142 G CA -0.670 44.178 45.100 -0.419 0.000 0.901 142 G HN 0.118 nan 8.290 nan 0.000 0.548 143 K N -0.133 120.081 120.400 -0.310 0.000 2.527 143 K HA -0.001 4.316 4.320 -0.005 0.000 0.278 143 K C 0.952 177.535 176.600 -0.028 0.000 0.981 143 K CA 0.425 56.683 56.287 -0.049 0.000 1.009 143 K CB 0.924 33.450 32.500 0.043 0.000 0.895 143 K HN 0.596 nan 8.250 nan 0.000 0.493 144 E N 1.529 121.740 120.200 0.017 0.000 2.447 144 E HA -0.051 4.297 4.350 -0.005 0.000 0.195 144 E C -0.230 176.379 176.600 0.014 0.000 1.028 144 E CA 0.563 56.959 56.400 -0.007 0.000 0.876 144 E CB 0.481 30.190 29.700 0.015 0.000 0.885 144 E HN 0.442 nan 8.360 nan 0.000 0.500 145 Q N -0.751 119.074 119.800 0.042 0.000 2.284 145 Q HA 0.257 4.594 4.340 -0.005 0.000 0.269 145 Q C 0.021 176.059 176.000 0.062 0.000 1.026 145 Q CA -0.277 55.554 55.803 0.048 0.000 0.831 145 Q CB 2.070 30.843 28.738 0.058 0.000 1.322 145 Q HN -0.118 nan 8.270 nan 0.000 0.419 146 S N 0.368 116.100 115.700 0.053 0.000 2.387 146 S HA -0.186 4.282 4.470 -0.005 0.000 0.230 146 S C 1.743 176.391 174.600 0.080 0.000 1.035 146 S CA 2.283 60.519 58.200 0.061 0.000 1.014 146 S CB -0.176 63.053 63.200 0.047 0.000 0.836 146 S HN 0.861 nan 8.310 nan 0.000 0.466 147 T N -0.551 114.049 114.554 0.076 0.000 3.148 147 T HA 0.077 4.424 4.350 -0.005 0.000 0.253 147 T C 0.112 174.882 174.700 0.118 0.000 1.134 147 T CA -0.033 62.118 62.100 0.087 0.000 1.051 147 T CB -0.256 68.651 68.868 0.065 0.000 0.959 147 T HN 0.041 nan 8.240 nan 0.000 0.525 148 D N 0.603 121.080 120.400 0.129 0.000 2.382 148 D HA 0.165 4.802 4.640 -0.005 0.000 0.240 148 D C 0.276 176.710 176.300 0.224 0.000 1.146 148 D CA -0.314 53.785 54.000 0.164 0.000 0.897 148 D CB 0.748 41.642 40.800 0.156 0.000 1.197 148 D HN 0.285 nan 8.370 nan 0.000 0.432 149 Y N 0.864 121.217 120.300 0.089 0.000 2.464 149 Y HA 0.234 4.781 4.550 -0.005 0.000 0.288 149 Y C 0.539 176.473 175.900 0.056 0.000 1.133 149 Y CA 0.120 58.259 58.100 0.065 0.000 1.223 149 Y CB 0.433 38.912 38.460 0.032 0.000 1.187 149 Y HN 0.228 nan 8.280 nan 0.000 0.539 150 L N 1.171 122.462 121.223 0.112 0.000 2.439 150 L HA 0.142 4.480 4.340 -0.005 0.000 0.261 150 L C -0.904 176.093 176.870 0.212 0.000 1.153 150 L CA -0.789 54.071 54.840 0.032 0.000 0.808 150 L CB 0.328 42.451 42.059 0.107 0.000 1.126 150 L HN 0.042 nan 8.230 nan 0.000 0.460 151 Y N 0.895 121.190 120.300 -0.008 0.000 2.457 151 Y HA 0.396 4.943 4.550 -0.004 0.000 0.333 151 Y C -1.833 174.096 175.900 0.049 0.000 1.119 151 Y CA -3.529 54.584 58.100 0.021 0.000 1.143 151 Y CB 0.461 38.917 38.460 -0.007 0.000 1.230 151 Y HN 0.341 nan 8.280 nan 0.000 0.469 152 P HA 0.027 nan 4.420 nan 0.000 0.269 152 P C 0.150 177.591 177.300 0.235 0.000 1.209 152 P CA 0.015 63.269 63.100 0.257 0.000 0.776 152 P CB 1.426 33.310 31.700 0.307 0.000 0.876 153 E N 0.951 121.254 120.200 0.171 0.000 2.285 153 E HA -0.100 4.247 4.350 -0.005 0.000 0.194 153 E C 0.568 177.283 176.600 0.193 0.000 0.997 153 E CA 1.032 57.487 56.400 0.092 0.000 0.845 153 E CB -0.013 29.706 29.700 0.032 0.000 0.782 153 E HN 0.382 nan 8.360 nan 0.000 0.491 154 Q N 0.121 120.093 119.800 0.286 0.000 2.293 154 Q HA 0.362 4.700 4.340 -0.005 0.000 0.261 154 Q C -1.118 175.116 176.000 0.389 0.000 0.960 154 Q CA -0.803 55.198 55.803 0.330 0.000 0.882 154 Q CB 1.154 29.970 28.738 0.130 0.000 1.275 154 Q HN 0.186 nan 8.270 nan 0.000 0.445 155 L N 3.105 124.407 121.223 0.132 0.000 2.506 155 L HA 0.183 4.520 4.340 -0.005 0.000 0.281 155 L C -0.827 175.889 176.870 -0.257 0.000 1.228 155 L CA 1.196 55.727 54.840 -0.514 0.000 0.850 155 L CB 0.274 41.888 42.059 -0.741 0.000 1.110 155 L HN 0.692 nan 8.230 nan 0.000 0.496 156 K N 5.484 125.631 120.400 -0.421 0.000 2.444 156 K HA 0.759 5.076 4.320 -0.005 0.000 0.252 156 K C -1.048 175.337 176.600 -0.358 0.000 0.993 156 K CA -0.842 55.223 56.287 -0.371 0.000 0.847 156 K CB 2.256 34.495 32.500 -0.437 0.000 1.340 156 K HN 0.754 nan 8.250 nan 0.000 0.446 157 M N -1.442 117.991 119.600 -0.278 0.000 2.644 157 M HA 0.600 5.077 4.480 -0.005 0.000 0.273 157 M C -1.192 175.012 176.300 -0.160 0.000 1.253 157 M CA -0.549 54.625 55.300 -0.210 0.000 0.852 157 M CB 2.524 35.012 32.600 -0.187 0.000 1.708 157 M HN 0.558 nan 8.290 nan 0.000 0.471 158 T N 0.136 114.623 114.554 -0.112 0.000 2.711 158 T HA 0.698 5.045 4.350 -0.005 0.000 0.302 158 T C -1.992 172.669 174.700 -0.065 0.000 1.373 158 T CA -0.460 61.587 62.100 -0.089 0.000 1.000 158 T CB 2.097 70.914 68.868 -0.086 0.000 1.483 158 T HN 0.686 nan 8.240 nan 0.000 0.499 159 V N 2.474 122.352 119.914 -0.059 0.000 2.555 159 V HA 0.828 4.945 4.120 -0.005 0.000 0.302 159 V C -0.224 175.832 176.094 -0.063 0.000 1.038 159 V CA -0.513 61.752 62.300 -0.057 0.000 0.887 159 V CB 1.372 33.164 31.823 -0.052 0.000 0.991 159 V HN 0.856 nan 8.190 nan 0.000 0.434 160 V N 1.776 121.646 119.914 -0.073 0.000 3.078 160 V HA 0.697 4.815 4.120 -0.005 0.000 0.311 160 V C -0.818 175.222 176.094 -0.090 0.000 1.138 160 V CA -1.156 61.096 62.300 -0.080 0.000 1.007 160 V CB 2.147 33.936 31.823 -0.058 0.000 1.045 160 V HN 0.763 nan 8.190 nan 0.000 0.432 161 K N 2.124 122.470 120.400 -0.090 0.000 2.138 161 K HA 0.627 4.944 4.320 -0.005 0.000 0.263 161 K C -1.217 175.357 176.600 -0.042 0.000 0.965 161 K CA -0.889 55.359 56.287 -0.066 0.000 0.868 161 K CB 1.850 34.314 32.500 -0.061 0.000 1.083 161 K HN 0.486 nan 8.250 nan 0.000 0.443 162 L N 3.413 124.626 121.223 -0.018 0.000 2.499 162 L HA 0.154 4.491 4.340 -0.005 0.000 0.273 162 L C 0.036 176.958 176.870 0.087 0.000 1.195 162 L CA 0.687 55.539 54.840 0.021 0.000 0.882 162 L CB -0.029 42.047 42.059 0.028 0.000 1.133 162 L HN 0.466 nan 8.230 nan 0.000 0.483 163 I N 2.081 122.699 120.570 0.080 0.000 2.441 163 I HA 0.286 4.453 4.170 -0.005 0.000 0.295 163 I C 0.409 176.556 176.117 0.051 0.000 0.994 163 I CA -0.657 60.678 61.300 0.059 0.000 1.144 163 I CB 1.855 39.896 38.000 0.069 0.000 1.314 163 I HN 0.713 nan 8.210 nan 0.000 0.445 164 S N 4.096 119.757 115.700 -0.064 0.000 2.573 164 S HA -0.001 4.466 4.470 -0.005 0.000 0.277 164 S C 1.171 175.768 174.600 -0.006 0.000 1.346 164 S CA -0.121 58.043 58.200 -0.059 0.000 1.034 164 S CB 0.578 63.566 63.200 -0.353 0.000 0.879 164 S HN 0.789 nan 8.310 nan 0.000 0.528 165 H N 2.519 121.565 119.070 -0.040 0.000 2.421 165 H HA -0.099 4.454 4.556 -0.005 0.000 0.298 165 H C 2.050 177.338 175.328 -0.067 0.000 1.087 165 H CA 1.705 57.738 56.048 -0.024 0.000 1.330 165 H CB 0.072 29.838 29.762 0.006 0.000 1.388 165 H HN 0.714 nan 8.280 nan 0.000 0.526 166 R N 0.581 121.017 120.500 -0.106 0.000 2.103 166 R HA -0.188 4.150 4.340 -0.005 0.000 0.234 166 R C 2.500 178.631 176.300 -0.281 0.000 1.132 166 R CA 1.917 57.901 56.100 -0.193 0.000 0.925 166 R CB -0.445 29.750 30.300 -0.174 0.000 0.842 166 R HN 0.462 nan 8.270 nan 0.000 0.430 167 E N 0.331 120.335 120.200 -0.327 0.000 2.058 167 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 167 E C 1.941 178.156 176.600 -0.641 0.000 0.997 167 E CA 1.403 57.515 56.400 -0.479 0.000 0.801 167 E CB -0.107 29.333 29.700 -0.434 0.000 0.746 167 E HN 0.367 nan 8.360 nan 0.000 0.450 168 c N 1.097 119.493 118.600 -0.339 0.000 2.419 168 c HA -0.040 4.527 4.570 -0.005 0.000 0.283 168 c C 1.364 175.392 174.090 -0.105 0.000 1.373 168 c CA 0.360 56.610 56.329 -0.130 0.000 1.781 168 c CB -0.853 41.719 42.510 0.104 0.000 1.886 168 c HN 0.376 nan 8.230 nan 0.000 0.520 169 Q N 0.726 120.381 119.800 -0.242 0.000 3.181 169 Q HA 0.057 4.395 4.340 -0.005 0.000 0.293 169 Q C 0.837 176.744 176.000 -0.155 0.000 1.406 169 Q CA -0.182 55.510 55.803 -0.185 0.000 1.026 169 Q CB -0.062 28.486 28.738 -0.318 0.000 1.630 169 Q HN 0.810 nan 8.270 nan 0.000 0.553 170 H N -1.382 117.741 119.070 0.088 0.000 2.887 170 H HA -0.311 4.242 4.556 -0.005 0.000 0.327 170 H C -0.329 174.989 175.328 -0.017 0.000 0.908 170 H CA 1.514 57.586 56.048 0.040 0.000 1.173 170 H CB -1.176 28.606 29.762 0.034 0.000 1.386 170 H HN 0.479 nan 8.280 nan 0.000 0.383 171 Y N -0.595 119.473 120.300 -0.387 0.000 2.854 171 Y HA 0.232 4.779 4.550 -0.005 0.000 0.174 171 Y C 1.743 177.394 175.900 -0.414 0.000 0.895 171 Y CA 0.245 58.056 58.100 -0.483 0.000 1.392 171 Y CB -0.570 37.632 38.460 -0.429 0.000 1.071 171 Y HN -0.018 nan 8.280 nan 0.000 0.446 172 Y N -0.045 120.363 120.300 0.181 0.000 2.481 172 Y HA 0.347 4.894 4.550 -0.004 0.000 0.247 172 Y C 1.470 177.436 175.900 0.110 0.000 1.151 172 Y CA -0.198 57.998 58.100 0.159 0.000 1.238 172 Y CB 0.114 38.724 38.460 0.251 0.000 1.179 172 Y HN 0.591 nan 8.280 nan 0.000 0.524 173 G N 1.210 110.116 108.800 0.177 0.000 2.665 173 G HA2 -0.443 3.515 3.960 -0.005 0.000 0.326 173 G HA3 -0.443 3.515 3.960 -0.005 0.000 0.326 173 G C 1.574 176.531 174.900 0.095 0.000 1.231 173 G CA 1.564 46.720 45.100 0.093 0.000 0.992 173 G HN 0.555 nan 8.290 nan 0.000 0.549 174 S N 0.456 116.212 115.700 0.094 0.000 2.527 174 S HA 0.167 4.634 4.470 -0.005 0.000 0.222 174 S C 1.700 176.379 174.600 0.131 0.000 0.985 174 S CA 1.439 59.696 58.200 0.095 0.000 0.921 174 S CB 0.156 63.395 63.200 0.065 0.000 0.772 174 S HN 0.736 nan 8.310 nan 0.000 0.529 175 E N 1.401 121.690 120.200 0.149 0.000 2.209 175 E HA -0.060 4.287 4.350 -0.005 0.000 0.196 175 E C 0.690 177.401 176.600 0.184 0.000 0.993 175 E CA 1.045 57.509 56.400 0.107 0.000 0.819 175 E CB -0.309 29.437 29.700 0.077 0.000 0.745 175 E HN 0.673 nan 8.360 nan 0.000 0.477 176 V N -0.036 120.052 119.914 0.289 0.000 2.481 176 V HA 0.419 4.536 4.120 -0.005 0.000 0.286 176 V C 0.118 176.422 176.094 0.351 0.000 1.042 176 V CA -0.717 61.778 62.300 0.324 0.000 0.928 176 V CB 1.433 33.457 31.823 0.335 0.000 0.986 176 V HN 0.056 nan 8.190 nan 0.000 0.462 177 T N -0.245 114.459 114.554 0.250 0.000 2.910 177 T HA 0.426 4.773 4.350 -0.005 0.000 0.287 177 T C 1.143 175.755 174.700 -0.146 0.000 1.050 177 T CA 0.137 62.337 62.100 0.167 0.000 1.011 177 T CB 1.296 70.242 68.868 0.130 0.000 1.195 177 T HN 1.065 nan 8.240 nan 0.000 0.540 178 T N -1.613 112.745 114.554 -0.327 0.000 3.025 178 T HA -0.001 4.346 4.350 -0.005 0.000 0.270 178 T C 1.215 175.690 174.700 -0.374 0.000 1.126 178 T CA 0.682 62.507 62.100 -0.457 0.000 1.105 178 T CB -0.484 68.241 68.868 -0.238 0.000 0.884 178 T HN 0.685 nan 8.240 nan 0.000 0.522 179 K N 0.210 120.485 120.400 -0.207 0.000 2.444 179 K HA 0.331 4.648 4.320 -0.005 0.000 0.193 179 K C 0.240 176.802 176.600 -0.063 0.000 1.024 179 K CA 0.142 56.325 56.287 -0.173 0.000 1.077 179 K CB 0.042 32.545 32.500 0.005 0.000 0.833 179 K HN 0.461 nan 8.250 nan 0.000 0.517 180 M N 0.896 120.442 119.600 -0.091 0.000 2.602 180 M HA 0.417 4.894 4.480 -0.005 0.000 0.312 180 M C -0.888 175.393 176.300 -0.031 0.000 1.181 180 M CA -0.753 54.537 55.300 -0.018 0.000 0.910 180 M CB 2.221 34.846 32.600 0.041 0.000 1.723 180 M HN -0.134 nan 8.290 nan 0.000 0.459 181 L N 1.091 122.328 121.223 0.024 0.000 2.385 181 L HA 0.569 4.907 4.340 -0.005 0.000 0.273 181 L C -1.295 175.653 176.870 0.130 0.000 0.990 181 L CA -0.737 54.139 54.840 0.059 0.000 0.821 181 L CB 2.150 44.233 42.059 0.041 0.000 1.279 181 L HN 0.790 nan 8.230 nan 0.000 0.412 182 c N 2.742 121.418 118.600 0.127 0.000 2.366 182 c HA 0.926 5.493 4.570 -0.005 0.000 0.345 182 c C 0.378 174.560 174.090 0.153 0.000 1.209 182 c CA -0.491 55.935 56.329 0.162 0.000 2.050 182 c CB 0.895 43.514 42.510 0.181 0.000 2.359 182 c HN 0.869 nan 8.230 nan 0.000 0.527 183 A N 1.535 124.475 122.820 0.200 0.000 2.547 183 A HA 0.981 5.298 4.320 -0.005 0.000 0.297 183 A C -0.539 177.110 177.584 0.108 0.000 1.056 183 A CA 0.335 52.424 52.037 0.086 0.000 0.688 183 A CB 1.291 20.240 19.000 -0.084 0.000 1.282 183 A HN 1.729 nan 8.150 nan 0.000 0.400 184 A N 0.120 122.930 122.820 -0.016 0.000 4.812 184 A HA 0.607 4.924 4.320 -0.005 0.000 0.246 184 A C 0.327 177.770 177.584 -0.234 0.000 0.986 184 A CA 0.348 52.329 52.037 -0.093 0.000 0.616 184 A CB -0.468 18.442 19.000 -0.148 0.000 1.826 184 A HN 0.943 nan 8.150 nan 0.000 0.887 185 Q N -1.273 118.342 119.800 -0.309 0.000 2.315 185 Q HA -0.336 4.001 4.340 -0.005 0.000 0.214 185 Q C -0.359 175.692 176.000 0.086 0.000 1.003 185 Q CA 2.408 58.167 55.803 -0.073 0.000 1.022 185 Q CB -0.954 27.780 28.738 -0.007 0.000 1.108 185 Q HN 0.812 nan 8.270 nan 0.000 0.481 186 W N -0.645 120.646 121.300 -0.015 0.000 4.233 186 W HA -0.318 4.339 4.660 -0.005 0.000 0.328 186 W C 1.273 177.778 176.519 -0.023 0.000 1.212 186 W CA 1.180 58.509 57.345 -0.026 0.000 0.752 186 W CB -2.170 27.263 29.460 -0.045 0.000 2.277 186 W HN 0.414 nan 8.180 nan 0.000 1.465 187 K N -0.418 120.047 120.400 0.108 0.000 2.400 187 K HA 0.178 4.495 4.320 -0.005 0.000 0.194 187 K C 0.776 177.398 176.600 0.037 0.000 1.033 187 K CA 1.235 57.563 56.287 0.069 0.000 1.021 187 K CB 0.671 33.191 32.500 0.035 0.000 0.808 187 K HN 0.037 nan 8.250 nan 0.000 0.505 188 T N -0.324 114.245 114.554 0.024 0.000 2.909 188 T HA 0.383 4.730 4.350 -0.005 0.000 0.299 188 T C -2.144 172.569 174.700 0.022 0.000 1.073 188 T CA -0.594 61.508 62.100 0.003 0.000 0.999 188 T CB 1.952 70.803 68.868 -0.029 0.000 1.098 188 T HN 0.324 nan 8.240 nan 0.000 0.477 189 D N 0.401 120.812 120.400 0.019 0.000 2.808 189 D HA 0.353 4.990 4.640 -0.005 0.000 0.294 189 D C -0.802 175.517 176.300 0.033 0.000 1.278 189 D CA -0.173 53.856 54.000 0.049 0.000 0.756 189 D CB 1.097 41.945 40.800 0.080 0.000 1.271 189 D HN 0.632 nan 8.370 nan 0.000 0.425 190 S N -0.432 115.303 115.700 0.059 0.000 2.652 190 S HA 0.772 5.239 4.470 -0.005 0.000 0.270 190 S C 0.061 174.663 174.600 0.002 0.000 1.243 190 S CA -0.471 57.748 58.200 0.032 0.000 0.999 190 S CB 1.437 64.676 63.200 0.065 0.000 0.973 190 S HN 0.747 nan 8.310 nan 0.000 0.544 191 c N -0.068 118.523 118.600 -0.015 0.000 3.316 191 c HA 0.474 5.041 4.570 -0.005 0.000 0.360 191 c C -0.829 173.248 174.090 -0.021 0.000 1.560 191 c CA -0.568 55.754 56.329 -0.012 0.000 1.229 191 c CB 1.096 43.598 42.510 -0.014 0.000 1.823 191 c HN 1.078 nan 8.230 nan 0.000 0.440 192 Q N 0.511 120.313 119.800 0.002 0.000 2.308 192 Q HA 0.353 4.690 4.340 -0.005 0.000 0.313 192 Q C 1.069 176.994 176.000 -0.125 0.000 1.075 192 Q CA 1.879 57.697 55.803 0.025 0.000 0.995 192 Q CB 0.055 28.854 28.738 0.102 0.000 1.107 192 Q HN 1.628 nan 8.270 nan 0.000 0.380 193 G N 3.921 112.682 108.800 -0.064 0.000 2.232 193 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.226 193 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.226 193 G C 0.370 175.281 174.900 0.018 0.000 0.996 193 G CA 0.198 45.188 45.100 -0.184 0.000 0.626 193 G HN 0.734 nan 8.290 nan 0.000 0.509 194 D N 1.243 121.649 120.400 0.010 0.000 2.348 194 D HA 0.391 5.028 4.640 -0.005 0.000 0.211 194 D C 1.778 178.145 176.300 0.110 0.000 0.998 194 D CA 0.851 54.900 54.000 0.083 0.000 0.873 194 D CB 0.065 40.886 40.800 0.034 0.000 0.925 194 D HN 0.847 nan 8.370 nan 0.000 0.524 195 A N 0.065 122.932 122.820 0.079 0.000 2.561 195 A HA 0.350 4.667 4.320 -0.005 0.000 0.234 195 A C 1.649 179.222 177.584 -0.017 0.000 1.055 195 A CA 1.048 53.120 52.037 0.058 0.000 0.756 195 A CB -0.040 19.014 19.000 0.090 0.000 0.986 195 A HN 0.376 nan 8.150 nan 0.000 0.505 196 G N 1.268 110.062 108.800 -0.010 0.000 2.253 196 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.251 196 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.251 196 G C 1.091 176.045 174.900 0.090 0.000 0.998 196 G CA 0.640 45.731 45.100 -0.015 0.000 0.621 196 G HN 2.072 nan 8.290 nan 0.000 0.524 197 G N 0.974 109.881 108.800 0.179 0.000 2.634 197 G HA2 0.562 4.519 3.960 -0.005 0.000 0.255 197 G HA3 0.562 4.519 3.960 -0.005 0.000 0.255 197 G C -1.900 173.173 174.900 0.288 0.000 1.205 197 G CA -0.112 45.178 45.100 0.317 0.000 0.884 197 G HN 0.398 nan 8.290 nan 0.000 0.549 198 P HA 0.281 nan 4.420 nan 0.000 0.288 198 P C -1.010 176.409 177.300 0.199 0.000 1.267 198 P CA -0.553 62.716 63.100 0.282 0.000 0.815 198 P CB 1.931 33.880 31.700 0.415 0.000 0.989 199 L N 4.552 125.831 121.223 0.094 0.000 2.324 199 L HA 0.385 4.722 4.340 -0.005 0.000 0.274 199 L C -1.144 175.700 176.870 -0.043 0.000 1.012 199 L CA -0.599 54.195 54.840 -0.076 0.000 0.859 199 L CB 1.049 42.909 42.059 -0.331 0.000 1.224 199 L HN 0.034 nan 8.230 nan 0.000 0.429 200 V N 4.437 124.352 119.914 0.002 0.000 2.435 200 V HA 0.547 4.664 4.120 -0.005 0.000 0.290 200 V C -0.268 175.808 176.094 -0.030 0.000 1.030 200 V CA -0.351 61.946 62.300 -0.004 0.000 0.881 200 V CB 1.404 33.291 31.823 0.107 0.000 0.983 200 V HN 0.906 nan 8.190 nan 0.000 0.445 201 c N 2.534 121.100 118.600 -0.056 0.000 2.707 201 c HA 0.587 5.155 4.570 -0.005 0.000 0.313 201 c C 0.552 174.614 174.090 -0.046 0.000 1.209 201 c CA -0.806 55.494 56.329 -0.049 0.000 1.635 201 c CB 1.805 44.280 42.510 -0.059 0.000 2.206 201 c HN 0.794 nan 8.230 nan 0.000 0.485 202 S N 1.693 117.373 115.700 -0.033 0.000 2.400 202 S HA 0.428 4.896 4.470 -0.005 0.000 0.295 202 S C -0.522 174.058 174.600 -0.033 0.000 1.113 202 S CA -0.339 57.844 58.200 -0.029 0.000 1.064 202 S CB -0.359 62.832 63.200 -0.016 0.000 0.990 202 S HN 0.596 nan 8.310 nan 0.000 0.502 203 L N 5.567 126.768 121.223 -0.036 0.000 2.328 203 L HA 0.275 4.612 4.340 -0.005 0.000 0.280 203 L C 0.608 177.463 176.870 -0.025 0.000 1.111 203 L CA -0.291 54.531 54.840 -0.030 0.000 0.909 203 L CB 0.136 42.178 42.059 -0.029 0.000 1.277 203 L HN 0.811 nan 8.230 nan 0.000 0.433 204 Q N 2.976 122.761 119.800 -0.024 0.000 2.402 204 Q HA -0.292 4.045 4.340 -0.005 0.000 0.370 204 Q C 0.965 176.956 176.000 -0.017 0.000 1.334 204 Q CA 0.757 56.548 55.803 -0.020 0.000 1.151 204 Q CB -0.739 27.987 28.738 -0.020 0.000 1.324 204 Q HN 1.102 nan 8.270 nan 0.000 0.332 205 G N 0.306 109.097 108.800 -0.015 0.000 3.426 205 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.196 205 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.196 205 G C -0.306 174.587 174.900 -0.012 0.000 1.763 205 G CA -0.238 44.855 45.100 -0.012 0.000 1.210 205 G HN 0.548 nan 8.290 nan 0.000 0.472 206 R N 0.167 120.654 120.500 -0.022 0.000 2.854 206 R HA 0.818 5.155 4.340 -0.005 0.000 0.271 206 R C -0.095 176.173 176.300 -0.054 0.000 0.996 206 R CA -1.084 54.997 56.100 -0.032 0.000 0.961 206 R CB 1.114 31.391 30.300 -0.038 0.000 1.182 206 R HN 0.091 nan 8.270 nan 0.000 0.479 207 M N 2.085 121.642 119.600 -0.071 0.000 2.246 207 M HA 0.145 4.623 4.480 -0.005 0.000 0.350 207 M C -0.613 175.566 176.300 -0.202 0.000 1.406 207 M CA 0.608 55.834 55.300 -0.123 0.000 1.089 207 M CB 0.558 33.072 32.600 -0.143 0.000 1.782 207 M HN 0.743 nan 8.290 nan 0.000 0.457 208 T N 3.980 118.431 114.554 -0.172 0.000 2.861 208 T HA 0.402 4.750 4.350 -0.005 0.000 0.287 208 T C 0.035 174.636 174.700 -0.165 0.000 1.003 208 T CA -0.711 61.290 62.100 -0.164 0.000 0.977 208 T CB 1.898 70.711 68.868 -0.092 0.000 0.996 208 T HN 0.628 nan 8.240 nan 0.000 0.448 209 L N 3.700 124.817 121.223 -0.177 0.000 2.451 209 L HA 0.140 4.477 4.340 -0.005 0.000 0.272 209 L C 1.133 177.971 176.870 -0.053 0.000 1.258 209 L CA 0.212 54.979 54.840 -0.122 0.000 1.132 209 L CB -0.244 41.749 42.059 -0.111 0.000 1.361 209 L HN 0.801 nan 8.230 nan 0.000 0.438 210 T N 2.174 116.696 114.554 -0.052 0.000 2.904 210 T HA 0.079 4.426 4.350 -0.005 0.000 0.267 210 T C 0.734 175.427 174.700 -0.012 0.000 1.059 210 T CA 0.993 63.073 62.100 -0.034 0.000 1.137 210 T CB 0.138 68.972 68.868 -0.058 0.000 0.879 210 T HN 0.735 nan 8.240 nan 0.000 0.467 211 G N -0.362 108.431 108.800 -0.012 0.000 2.682 211 G HA2 0.671 4.628 3.960 -0.005 0.000 0.290 211 G HA3 0.671 4.628 3.960 -0.005 0.000 0.290 211 G C -1.889 173.084 174.900 0.121 0.000 1.425 211 G CA -0.825 44.306 45.100 0.052 0.000 0.807 211 G HN 0.247 nan 8.290 nan 0.000 0.482 212 I N 0.653 121.336 120.570 0.187 0.000 2.466 212 I HA 0.260 4.427 4.170 -0.005 0.000 0.289 212 I C 0.015 176.271 176.117 0.231 0.000 1.026 212 I CA -1.050 60.359 61.300 0.181 0.000 1.078 212 I CB 2.324 40.363 38.000 0.066 0.000 1.249 212 I HN 0.168 nan 8.210 nan 0.000 0.429 213 V N 5.064 125.124 119.914 0.243 0.000 2.539 213 V HA -0.064 4.053 4.120 -0.005 0.000 0.300 213 V C 0.887 176.963 176.094 -0.031 0.000 1.019 213 V CA 0.854 63.156 62.300 0.004 0.000 1.160 213 V CB 0.711 32.582 31.823 0.080 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 5.059 120.659 115.700 -0.167 0.000 3.142 214 S HA 0.344 4.811 4.470 -0.005 0.000 0.223 214 S C -0.015 174.708 174.600 0.206 0.000 0.939 214 S CA 0.054 58.326 58.200 0.120 0.000 0.826 214 S CB 0.543 63.832 63.200 0.149 0.000 0.823 214 S HN 0.887 nan 8.310 nan 0.000 0.612 215 W N -0.010 121.158 121.300 -0.221 0.000 2.959 215 W HA 0.647 5.304 4.660 -0.005 0.000 0.358 215 W C -0.679 175.662 176.519 -0.296 0.000 1.228 215 W CA -0.574 56.599 57.345 -0.287 0.000 1.183 215 W CB 0.415 29.587 29.460 -0.481 0.000 1.467 215 W HN 0.612 nan 8.180 nan 0.000 0.578 216 G N 1.293 110.119 108.800 0.042 0.000 2.442 216 G HA2 0.406 4.363 3.960 -0.005 0.000 0.296 216 G HA3 0.406 4.363 3.960 -0.005 0.000 0.296 216 G C -1.899 173.114 174.900 0.188 0.000 1.564 216 G CA -1.137 43.932 45.100 -0.052 0.000 0.828 216 G HN 0.655 nan 8.290 nan 0.000 0.571 220 c N -0.309 118.312 118.600 0.035 0.000 2.701 220 c HA 0.736 5.303 4.570 -0.005 0.000 0.336 220 c C 0.832 174.950 174.090 0.046 0.000 1.123 220 c CA 0.478 56.830 56.329 0.040 0.000 1.326 220 c CB 0.429 42.959 42.510 0.033 0.000 1.833 220 c HN 2.549 nan 8.230 nan 0.000 0.473 221 A N 2.878 125.745 122.820 0.078 0.000 2.687 221 A HA -0.171 4.146 4.320 -0.005 0.000 0.299 221 A C 0.189 177.824 177.584 0.085 0.000 1.497 221 A CA 1.443 53.550 52.037 0.117 0.000 0.751 221 A CB -1.831 17.220 19.000 0.085 0.000 1.048 221 A HN 0.843 nan 8.150 nan 0.000 0.464 222 L N -1.155 120.077 121.223 0.015 0.000 2.615 222 L HA 0.286 4.623 4.340 -0.005 0.000 0.206 222 L C 1.330 177.909 176.870 -0.486 0.000 1.581 222 L CA -0.194 54.552 54.840 -0.156 0.000 3.015 222 L CB -0.324 41.640 42.059 -0.157 0.000 2.814 222 L HN 0.400 nan 8.230 nan 0.000 0.914 223 D N 1.242 120.192 120.400 -2.417 0.000 3.057 223 D HA -0.194 4.443 4.640 -0.005 0.000 0.206 223 D C -0.195 175.271 176.300 -1.390 0.000 1.152 223 D CA 1.192 54.133 54.000 -1.764 0.000 0.654 223 D CB -0.672 39.525 40.800 -1.006 0.000 1.069 223 D HN 0.167 nan 8.370 nan 0.000 0.403 224 K N -0.107 119.677 120.400 -1.026 0.000 2.753 224 K HA 0.308 4.625 4.320 -0.005 0.000 0.185 224 K C -2.545 174.020 176.600 -0.060 0.000 1.071 224 K CA -1.622 54.317 56.287 -0.581 0.000 0.999 224 K CB 1.685 33.991 32.500 -0.322 0.000 1.244 224 K HN 0.012 nan 8.250 nan 0.000 0.594 225 P HA 0.014 nan 4.420 nan 0.000 0.271 225 P C 0.490 177.917 177.300 0.212 0.000 1.233 225 P CA -0.122 63.170 63.100 0.320 0.000 0.789 225 P CB 0.661 32.562 31.700 0.335 0.000 0.951 226 G N -0.131 108.752 108.800 0.139 0.000 2.444 226 G HA2 0.447 4.404 3.960 -0.005 0.000 0.268 226 G HA3 0.447 4.404 3.960 -0.005 0.000 0.268 226 G C -0.915 173.825 174.900 -0.266 0.000 1.203 226 G CA -0.280 44.765 45.100 -0.091 0.000 0.835 226 G HN 0.327 nan 8.290 nan 0.000 0.543 227 V N 2.146 121.572 119.914 -0.812 0.000 2.459 227 V HA 0.451 4.569 4.120 -0.005 0.000 0.295 227 V C -1.003 174.563 176.094 -0.880 0.000 1.029 227 V CA -0.671 61.105 62.300 -0.874 0.000 0.874 227 V CB 0.911 31.644 31.823 -1.817 0.000 0.985 227 V HN 0.630 nan 8.190 nan 0.000 0.438 228 Y N 0.829 120.985 120.300 -0.240 0.000 2.485 228 Y HA 0.492 5.039 4.550 -0.005 0.000 0.345 228 Y C 0.825 176.680 175.900 -0.076 0.000 0.998 228 Y CA -0.962 57.068 58.100 -0.117 0.000 1.059 228 Y CB 1.694 40.111 38.460 -0.071 0.000 1.234 228 Y HN 0.510 nan 8.280 nan 0.000 0.461 229 T N 2.925 117.522 114.554 0.072 0.000 2.853 229 T HA 0.100 4.447 4.350 -0.005 0.000 0.298 229 T C 0.316 175.047 174.700 0.051 0.000 0.978 229 T CA -0.332 61.769 62.100 0.001 0.000 1.152 229 T CB -0.022 68.751 68.868 -0.157 0.000 0.914 229 T HN 0.406 nan 8.240 nan 0.000 0.539 230 R N 3.967 124.520 120.500 0.088 0.000 2.429 230 R HA 0.185 4.522 4.340 -0.005 0.000 0.302 230 R C 1.120 177.542 176.300 0.202 0.000 1.268 230 R CA -0.274 55.861 56.100 0.057 0.000 1.090 230 R CB -0.327 29.874 30.300 -0.166 0.000 1.102 230 R HN 0.529 nan 8.270 nan 0.000 0.522 231 V N 2.258 122.259 119.914 0.145 0.000 2.380 231 V HA -0.303 3.814 4.120 -0.005 0.000 0.251 231 V C 2.121 178.340 176.094 0.209 0.000 1.063 231 V CA 2.325 64.735 62.300 0.183 0.000 1.055 231 V CB -0.414 31.463 31.823 0.091 0.000 0.657 231 V HN 0.860 nan 8.190 nan 0.000 0.455 232 S N -0.862 114.924 115.700 0.143 0.000 2.547 232 S HA -0.167 4.301 4.470 -0.005 0.000 0.235 232 S C 1.444 176.003 174.600 -0.068 0.000 0.980 232 S CA 1.141 59.389 58.200 0.079 0.000 0.941 232 S CB -0.505 62.739 63.200 0.072 0.000 0.763 232 S HN 0.744 nan 8.310 nan 0.000 0.532 233 H N -0.853 118.072 119.070 -0.242 0.000 2.652 233 H HA 0.428 4.981 4.556 -0.005 0.000 0.274 233 H C -0.175 174.883 175.328 -0.451 0.000 1.021 233 H CA -0.441 55.283 56.048 -0.540 0.000 1.187 233 H CB 0.062 29.483 29.762 -0.569 0.000 1.505 233 H HN 0.502 nan 8.280 nan 0.000 0.530 234 F N -0.430 119.563 119.950 0.071 0.000 2.735 234 F HA 0.209 4.734 4.527 -0.004 0.000 0.308 234 F C 1.261 177.190 175.800 0.216 0.000 1.112 234 F CA -0.023 58.074 58.000 0.163 0.000 1.235 234 F CB 0.286 39.375 39.000 0.148 0.000 1.027 234 F HN 0.039 nan 8.300 nan 0.000 0.528 235 L N 0.571 121.936 121.223 0.237 0.000 2.042 235 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 235 L C -0.391 176.579 176.870 0.168 0.000 1.076 235 L CA 1.479 56.426 54.840 0.179 0.000 0.749 235 L CB -1.755 40.369 42.059 0.108 0.000 0.893 235 L HN 0.080 nan 8.230 nan 0.000 0.432 236 P HA -0.224 nan 4.420 nan 0.000 0.215 236 P C 1.274 178.684 177.300 0.183 0.000 1.157 236 P CA 1.408 64.589 63.100 0.135 0.000 0.868 236 P CB -0.114 31.665 31.700 0.131 0.000 0.788 237 W N 0.329 121.717 121.300 0.146 0.000 2.335 237 W HA -0.160 4.497 4.660 -0.006 0.000 0.311 237 W C 1.997 178.641 176.519 0.208 0.000 1.213 237 W CA 1.459 58.944 57.345 0.232 0.000 1.274 237 W CB -0.817 28.862 29.460 0.365 0.000 1.148 237 W HN -0.195 nan 8.180 nan 0.000 0.498 238 I N 0.340 121.066 120.570 0.261 0.000 2.226 238 I HA -0.311 3.856 4.170 -0.005 0.000 0.245 238 I C 2.533 178.514 176.117 -0.227 0.000 1.100 238 I CA 1.554 62.825 61.300 -0.048 0.000 1.374 238 I CB -0.654 37.401 38.000 0.092 0.000 1.057 238 I HN -0.054 nan 8.210 nan 0.000 0.413 239 R N 0.787 121.217 120.500 -0.117 0.000 2.073 239 R HA -0.155 4.182 4.340 -0.005 0.000 0.234 239 R C 2.544 178.700 176.300 -0.239 0.000 1.134 239 R CA 1.970 57.976 56.100 -0.156 0.000 0.952 239 R CB -0.511 29.744 30.300 -0.075 0.000 0.850 239 R HN 0.454 nan 8.270 nan 0.000 0.433 240 S N -0.059 115.484 115.700 -0.262 0.000 2.447 240 S HA -0.112 4.355 4.470 -0.005 0.000 0.233 240 S C 1.385 175.614 174.600 -0.618 0.000 1.006 240 S CA 0.857 58.823 58.200 -0.389 0.000 0.957 240 S CB -0.207 62.760 63.200 -0.388 0.000 0.773 240 S HN 0.397 nan 8.310 nan 0.000 0.507 241 H N 1.468 120.206 119.070 -0.552 0.000 2.586 241 H HA 0.265 4.818 4.556 -0.005 0.000 0.273 241 H C 0.830 175.712 175.328 -0.744 0.000 0.997 241 H CA 0.962 56.623 56.048 -0.645 0.000 1.177 241 H CB 0.430 29.603 29.762 -0.981 0.000 1.471 241 H HN 0.662 nan 8.280 nan 0.000 0.538 242 T N 0.000 114.160 114.554 -0.657 0.000 3.816 242 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 242 T CA 0.000 61.574 62.100 -0.876 0.000 1.349 242 T CB 0.000 68.189 68.868 -1.132 0.000 0.612 242 T HN 0.000 nan 8.240 nan 0.000 0.658