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 3pss_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIXDXCFEGV RFEQQDLEGE QFQGCRFIGC NFSWLDLAEC RFVDCSFYDR DATA SEQUENCE ESEQSCLLQG CDLREASFLR CDLTMADCSR SQCLGLELRD CQALGINFSR DATA SEQUENCE ASFANQITVX SYFCEAHLTG NNFSYANFEG CLLEQCELSG NRWQGANLFG DATA SEQUENCE ASLAGSDLSG SEFGQIDWAS VNLQGCDLRQ CDLPGLDLRR VNLDGVQINE DATA SEQUENCE DQQQALLEQI GLIVFP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.464 32.600 -0.226 0.000 1.302 7 F N 4.048 123.939 119.950 -0.098 0.000 2.426 7 F HA 0.636 5.160 4.527 -0.005 0.000 0.348 7 F C 0.236 176.036 175.800 -0.000 0.000 1.124 7 F CA -0.235 57.766 58.000 0.001 0.000 1.008 7 F CB 1.430 40.551 39.000 0.201 0.000 1.139 7 F HN 0.636 nan 8.300 nan 0.000 0.452 8 E N 1.490 121.759 120.200 0.114 0.000 2.224 8 E HA 0.496 4.843 4.350 -0.005 0.000 0.265 8 E C 0.525 177.137 176.600 0.020 0.000 0.878 8 E CA -0.406 56.028 56.400 0.057 0.000 0.759 8 E CB 1.579 31.284 29.700 0.009 0.000 1.164 8 E HN 0.866 nan 8.360 nan 0.000 0.414 9 G N 2.800 111.608 108.800 0.014 0.000 2.225 9 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.267 9 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.267 9 G C 0.069 174.918 174.900 -0.084 0.000 1.024 9 G CA 0.396 45.481 45.100 -0.024 0.000 0.784 9 G HN 0.414 nan 8.290 nan 0.000 0.507 10 V N 0.486 120.308 119.914 -0.153 0.000 2.461 10 V HA 0.494 4.611 4.120 -0.005 0.000 0.275 10 V C 0.900 176.731 176.094 -0.438 0.000 1.047 10 V CA -0.615 61.464 62.300 -0.369 0.000 0.955 10 V CB 1.493 32.913 31.823 -0.672 0.000 0.988 10 V HN 0.448 nan 8.190 nan 0.000 0.471 11 R N 5.189 125.497 120.500 -0.320 0.000 2.205 11 R HA 0.343 4.680 4.340 -0.005 0.000 0.342 11 R C -0.906 175.239 176.300 -0.258 0.000 1.058 11 R CA -0.468 55.502 56.100 -0.216 0.000 0.904 11 R CB -0.501 29.744 30.300 -0.091 0.000 1.089 11 R HN 0.405 nan 8.270 nan 0.000 0.471 12 F N 1.879 121.711 119.950 -0.196 0.000 2.450 12 F HA 0.233 4.757 4.527 -0.005 0.000 0.339 12 F C 1.138 176.915 175.800 -0.038 0.000 1.146 12 F CA 0.535 58.444 58.000 -0.151 0.000 1.267 12 F CB 0.782 39.621 39.000 -0.267 0.000 1.178 12 F HN 0.442 nan 8.300 nan 0.000 0.585 13 E N 0.251 120.582 120.200 0.219 0.000 2.281 13 E HA 0.143 4.490 4.350 -0.005 0.000 0.262 13 E C 0.285 176.990 176.600 0.175 0.000 0.933 13 E CA -0.794 55.699 56.400 0.156 0.000 0.809 13 E CB 1.580 31.345 29.700 0.108 0.000 1.242 13 E HN 0.443 nan 8.360 nan 0.000 0.418 14 Q N 0.924 120.805 119.800 0.136 0.000 2.112 14 Q HA -0.255 4.081 4.340 -0.005 0.000 0.206 14 Q C 1.622 177.694 176.000 0.121 0.000 0.987 14 Q CA 2.017 57.895 55.803 0.125 0.000 0.858 14 Q CB -0.052 28.745 28.738 0.099 0.000 0.905 14 Q HN 0.461 nan 8.270 nan 0.000 0.420 15 Q N 0.147 120.014 119.800 0.112 0.000 2.181 15 Q HA -0.134 4.203 4.340 -0.005 0.000 0.205 15 Q C 1.397 177.475 176.000 0.129 0.000 0.980 15 Q CA 1.558 57.422 55.803 0.102 0.000 0.862 15 Q CB -0.086 28.705 28.738 0.088 0.000 0.905 15 Q HN 0.475 nan 8.270 nan 0.000 0.429 16 D N -0.456 120.054 120.400 0.183 0.000 2.310 16 D HA -0.079 4.558 4.640 -0.005 0.000 0.212 16 D C 0.873 177.321 176.300 0.247 0.000 0.965 16 D CA 0.834 54.985 54.000 0.253 0.000 0.879 16 D CB 0.175 41.226 40.800 0.418 0.000 0.921 16 D HN 0.311 nan 8.370 nan 0.000 0.510 17 L N 0.121 121.460 121.223 0.193 0.000 2.667 17 L HA 0.199 4.536 4.340 -0.005 0.000 0.232 17 L C 1.975 178.906 176.870 0.100 0.000 1.138 17 L CA -0.085 54.876 54.840 0.200 0.000 0.921 17 L CB 0.173 42.332 42.059 0.167 0.000 1.180 17 L HN -0.142 nan 8.230 nan 0.000 0.487 18 E N 1.432 121.672 120.200 0.066 0.000 2.051 18 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 18 E C 2.163 178.748 176.600 -0.025 0.000 0.991 18 E CA 1.300 57.716 56.400 0.025 0.000 0.799 18 E CB 0.002 29.721 29.700 0.031 0.000 0.748 18 E HN 0.475 nan 8.360 nan 0.000 0.449 19 G N 0.668 109.426 108.800 -0.070 0.000 2.509 19 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.218 19 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.218 19 G C 0.412 175.200 174.900 -0.187 0.000 1.124 19 G CA 0.826 45.848 45.100 -0.130 0.000 0.776 19 G HN 0.591 nan 8.290 nan 0.000 0.547 20 E N -1.261 118.825 120.200 -0.190 0.000 2.883 20 E HA -0.289 4.058 4.350 -0.005 0.000 0.271 20 E C -0.373 176.055 176.600 -0.286 0.000 1.049 20 E CA 0.967 57.264 56.400 -0.171 0.000 0.817 20 E CB -2.186 27.456 29.700 -0.096 0.000 1.407 20 E HN 0.559 nan 8.360 nan 0.000 0.434 21 Q N -0.294 119.234 119.800 -0.454 0.000 2.274 21 Q HA 0.624 4.961 4.340 -0.005 0.000 0.268 21 Q C -1.309 174.348 176.000 -0.572 0.000 1.015 21 Q CA -0.489 55.077 55.803 -0.395 0.000 0.775 21 Q CB 1.307 29.896 28.738 -0.248 0.000 1.256 21 Q HN 0.197 nan 8.270 nan 0.000 0.442 22 F N 1.254 121.058 119.950 -0.243 0.000 2.551 22 F HA 0.464 4.988 4.527 -0.005 0.000 0.316 22 F C -0.165 175.669 175.800 0.058 0.000 1.089 22 F CA -0.632 57.354 58.000 -0.023 0.000 0.915 22 F CB 2.291 41.363 39.000 0.121 0.000 1.186 22 F HN 0.331 nan 8.300 nan 0.000 0.456 23 Q N 1.354 121.309 119.800 0.258 0.000 2.268 23 Q HA 0.476 4.813 4.340 -0.005 0.000 0.266 23 Q C 0.206 176.296 176.000 0.151 0.000 1.006 23 Q CA -0.166 55.742 55.803 0.175 0.000 0.824 23 Q CB 2.072 30.862 28.738 0.088 0.000 1.306 23 Q HN 1.034 nan 8.270 nan 0.000 0.424 24 G N 2.105 110.988 108.800 0.138 0.000 2.249 24 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.273 24 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.273 24 G C -0.060 174.866 174.900 0.042 0.000 1.036 24 G CA 0.356 45.505 45.100 0.082 0.000 0.824 24 G HN 0.638 nan 8.290 nan 0.000 0.504 25 C N -0.148 119.181 119.300 0.047 0.000 2.364 25 C HA 0.782 5.238 4.460 -0.005 0.000 0.356 25 C C 0.856 175.654 174.990 -0.319 0.000 1.201 25 C CA -0.893 58.043 59.018 -0.136 0.000 2.227 25 C CB 1.079 28.740 27.740 -0.132 0.000 2.387 25 C HN 0.566 nan 8.230 nan 0.000 0.546 26 R N 1.128 121.388 120.500 -0.400 0.000 2.387 26 R HA 0.551 4.888 4.340 -0.005 0.000 0.314 26 R C -1.767 174.258 176.300 -0.458 0.000 0.958 26 R CA -0.187 55.720 56.100 -0.322 0.000 0.846 26 R CB 0.995 31.208 30.300 -0.146 0.000 1.147 26 R HN 0.540 nan 8.270 nan 0.000 0.447 27 F N 3.706 123.651 119.950 -0.008 0.000 2.382 27 F HA 0.441 4.965 4.527 -0.005 0.000 0.361 27 F C 0.180 176.039 175.800 0.098 0.000 1.109 27 F CA -0.716 57.341 58.000 0.095 0.000 1.031 27 F CB 1.023 40.031 39.000 0.013 0.000 1.234 27 F HN 0.253 nan 8.300 nan 0.000 0.445 28 I N 3.013 123.715 120.570 0.220 0.000 2.330 28 I HA 0.408 4.575 4.170 -0.005 0.000 0.286 28 I C 0.797 176.984 176.117 0.117 0.000 1.025 28 I CA -0.604 60.768 61.300 0.121 0.000 1.197 28 I CB 1.123 39.148 38.000 0.041 0.000 1.358 28 I HN 0.854 nan 8.210 nan 0.000 0.467 29 G N 4.319 113.190 108.800 0.119 0.000 2.295 29 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.287 29 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.287 29 G C -0.006 174.943 174.900 0.082 0.000 1.055 29 G CA -0.376 44.776 45.100 0.085 0.000 0.922 29 G HN 0.606 nan 8.290 nan 0.000 0.503 30 C N 0.011 119.393 119.300 0.137 0.000 2.364 30 C HA 0.715 5.172 4.460 -0.005 0.000 0.356 30 C C 0.549 175.543 174.990 0.006 0.000 1.201 30 C CA -0.902 58.140 59.018 0.040 0.000 2.227 30 C CB 1.546 29.347 27.740 0.103 0.000 2.387 30 C HN 0.645 nan 8.230 nan 0.000 0.546 31 N N 0.685 119.322 118.700 -0.103 0.000 2.479 31 N HA 0.419 5.156 4.740 -0.005 0.000 0.261 31 N C -0.569 174.901 175.510 -0.067 0.000 0.979 31 N CA -0.511 52.526 53.050 -0.021 0.000 0.930 31 N CB 0.462 38.953 38.487 0.008 0.000 1.172 31 N HN 0.526 nan 8.380 nan 0.000 0.499 32 F N 0.191 120.194 119.950 0.088 0.000 2.695 32 F HA 0.297 4.821 4.527 -0.005 0.000 0.303 32 F C 1.201 177.004 175.800 0.004 0.000 1.091 32 F CA -0.336 57.689 58.000 0.042 0.000 1.300 32 F CB 0.171 39.111 39.000 -0.101 0.000 1.071 32 F HN 0.212 nan 8.300 nan 0.000 0.578 33 S N 0.017 115.806 115.700 0.149 0.000 2.558 33 S HA -0.113 4.354 4.470 -0.005 0.000 0.293 33 S C -0.178 174.497 174.600 0.126 0.000 1.292 33 S CA -0.067 58.134 58.200 0.003 0.000 1.063 33 S CB -0.326 62.901 63.200 0.045 0.000 0.831 33 S HN 0.574 nan 8.310 nan 0.000 0.499 34 W N -0.445 120.883 121.300 0.047 0.000 3.834 34 W HA -0.214 4.442 4.660 -0.005 0.000 0.320 34 W C -0.195 176.354 176.519 0.051 0.000 1.201 34 W CA -0.214 57.153 57.345 0.036 0.000 0.701 34 W CB -2.268 27.207 29.460 0.026 0.000 2.264 34 W HN 0.431 nan 8.180 nan 0.000 1.413 35 L N 0.388 121.718 121.223 0.180 0.000 2.358 35 L HA 0.422 4.759 4.340 -0.005 0.000 0.268 35 L C 0.673 177.609 176.870 0.111 0.000 1.032 35 L CA -0.849 54.087 54.840 0.160 0.000 0.805 35 L CB 0.688 42.854 42.059 0.179 0.000 1.253 35 L HN -0.264 nan 8.230 nan 0.000 0.452 36 D N 1.521 121.984 120.400 0.105 0.000 2.428 36 D HA 0.257 4.894 4.640 -0.005 0.000 0.221 36 D C -0.145 176.201 176.300 0.077 0.000 1.123 36 D CA -0.166 53.882 54.000 0.080 0.000 0.869 36 D CB 1.095 41.939 40.800 0.074 0.000 1.032 36 D HN 0.177 nan 8.370 nan 0.000 0.506 37 L N 2.995 124.258 121.223 0.065 0.000 2.818 37 L HA 0.399 4.736 4.340 -0.005 0.000 0.243 37 L C 0.915 177.824 176.870 0.064 0.000 1.185 37 L CA -0.332 54.553 54.840 0.075 0.000 0.988 37 L CB -0.300 41.808 42.059 0.082 0.000 1.292 37 L HN 0.415 nan 8.230 nan 0.000 0.519 38 A N 0.110 122.961 122.820 0.051 0.000 2.540 38 A HA 0.208 4.525 4.320 -0.005 0.000 0.239 38 A C 1.106 178.708 177.584 0.030 0.000 1.061 38 A CA 0.304 52.369 52.037 0.045 0.000 0.758 38 A CB -0.190 18.835 19.000 0.041 0.000 0.991 38 A HN 0.615 nan 8.150 nan 0.000 0.502 39 E N -0.737 119.480 120.200 0.028 0.000 3.547 39 E HA -0.240 4.107 4.350 -0.005 0.000 0.300 39 E C -0.059 176.515 176.600 -0.044 0.000 0.857 39 E CA 0.810 57.211 56.400 0.002 0.000 1.039 39 E CB -2.451 27.249 29.700 -0.000 0.000 1.524 39 E HN 0.721 nan 8.360 nan 0.000 0.457 40 C N 0.895 120.161 119.300 -0.057 0.000 2.652 40 C HA 0.360 4.817 4.460 -0.005 0.000 0.412 40 C C 0.964 175.781 174.990 -0.288 0.000 1.294 40 C CA -0.271 58.637 59.018 -0.184 0.000 2.127 40 C CB 0.019 27.654 27.740 -0.176 0.000 2.691 40 C HN 0.274 nan 8.230 nan 0.000 0.615 41 R N 1.454 121.703 120.500 -0.418 0.000 2.534 41 R HA 0.630 4.967 4.340 -0.005 0.000 0.301 41 R C -1.815 174.197 176.300 -0.481 0.000 0.961 41 R CA -0.312 55.588 56.100 -0.332 0.000 0.871 41 R CB 0.667 30.869 30.300 -0.163 0.000 1.170 41 R HN 0.641 nan 8.270 nan 0.000 0.446 42 F N 3.726 123.574 119.950 -0.170 0.000 2.518 42 F HA 0.471 4.995 4.527 -0.005 0.000 0.323 42 F C -0.611 175.241 175.800 0.086 0.000 1.129 42 F CA -0.885 57.119 58.000 0.006 0.000 0.920 42 F CB 2.296 41.250 39.000 -0.077 0.000 1.160 42 F HN 0.063 nan 8.300 nan 0.000 0.440 43 V N 2.588 122.673 119.914 0.285 0.000 2.531 43 V HA 0.314 4.431 4.120 -0.005 0.000 0.301 43 V C -0.619 175.608 176.094 0.221 0.000 1.034 43 V CA -1.207 61.222 62.300 0.215 0.000 0.865 43 V CB 1.678 33.578 31.823 0.128 0.000 0.995 43 V HN 0.806 nan 8.190 nan 0.000 0.424 44 D N 1.851 122.375 120.400 0.206 0.000 2.689 44 D HA -0.176 4.461 4.640 -0.005 0.000 0.237 44 D C -0.075 176.339 176.300 0.190 0.000 1.148 44 D CA 0.688 54.790 54.000 0.170 0.000 0.656 44 D CB -0.728 40.142 40.800 0.116 0.000 1.050 44 D HN 0.582 nan 8.370 nan 0.000 0.426 45 C N 0.470 119.934 119.300 0.274 0.000 2.411 45 C HA 0.592 5.048 4.460 -0.005 0.000 0.330 45 C C 0.906 176.028 174.990 0.220 0.000 1.224 45 C CA -0.609 58.551 59.018 0.238 0.000 1.770 45 C CB 1.855 29.824 27.740 0.382 0.000 2.297 45 C HN 0.401 nan 8.230 nan 0.000 0.507 46 S N 0.643 116.393 115.700 0.083 0.000 2.480 46 S HA 0.635 5.102 4.470 -0.005 0.000 0.286 46 S C -0.277 174.362 174.600 0.064 0.000 1.180 46 S CA -0.403 57.885 58.200 0.147 0.000 1.075 46 S CB 0.184 63.449 63.200 0.109 0.000 0.996 46 S HN 0.592 nan 8.310 nan 0.000 0.487 47 F N 3.405 123.519 119.950 0.273 0.000 2.683 47 F HA 0.363 4.887 4.527 -0.005 0.000 0.306 47 F C -0.312 175.646 175.800 0.263 0.000 1.102 47 F CA -0.549 57.619 58.000 0.280 0.000 1.244 47 F CB 0.540 39.614 39.000 0.123 0.000 1.029 47 F HN 0.590 nan 8.300 nan 0.000 0.545 48 Y N 0.842 121.283 120.300 0.236 0.000 2.386 48 Y HA 0.416 4.963 4.550 -0.005 0.000 0.334 48 Y C -1.355 174.606 175.900 0.102 0.000 1.002 48 Y CA -1.775 56.412 58.100 0.146 0.000 1.068 48 Y CB 1.306 39.832 38.460 0.110 0.000 1.203 48 Y HN -0.043 nan 8.280 nan 0.000 0.443 49 D N 4.494 124.594 120.400 -0.498 0.000 2.373 49 D HA 0.351 4.988 4.640 -0.005 0.000 0.227 49 D C 1.177 177.096 176.300 -0.635 0.000 1.091 49 D CA 0.215 53.980 54.000 -0.392 0.000 0.840 49 D CB 1.094 41.758 40.800 -0.227 0.000 1.060 49 D HN 0.809 nan 8.370 nan 0.000 0.502 50 R N 3.334 123.659 120.500 -0.291 0.000 2.083 50 R HA -0.187 4.150 4.340 -0.005 0.000 0.237 50 R C 1.880 178.120 176.300 -0.101 0.000 1.137 50 R CA 2.191 58.233 56.100 -0.097 0.000 0.951 50 R CB -1.358 28.983 30.300 0.067 0.000 0.851 50 R HN 0.744 nan 8.270 nan 0.000 0.434 51 E N 0.523 120.669 120.200 -0.091 0.000 2.072 51 E HA -0.136 4.211 4.350 -0.005 0.000 0.190 51 E C 2.109 178.668 176.600 -0.069 0.000 0.982 51 E CA 1.590 57.957 56.400 -0.056 0.000 0.803 51 E CB -0.012 29.663 29.700 -0.041 0.000 0.755 51 E HN 0.706 nan 8.360 nan 0.000 0.453 52 S N -0.527 115.108 115.700 -0.108 0.000 2.548 52 S HA 0.039 4.506 4.470 -0.005 0.000 0.215 52 S C 0.410 174.944 174.600 -0.111 0.000 0.976 52 S CA 0.472 58.618 58.200 -0.091 0.000 0.908 52 S CB 0.050 63.200 63.200 -0.083 0.000 0.781 52 S HN 0.355 nan 8.310 nan 0.000 0.519 53 E N 0.450 120.528 120.200 -0.203 0.000 2.722 53 E HA -0.208 4.139 4.350 -0.005 0.000 0.265 53 E C -0.562 175.942 176.600 -0.160 0.000 1.081 53 E CA 0.497 56.777 56.400 -0.200 0.000 0.781 53 E CB -1.667 28.048 29.700 0.025 0.000 1.372 53 E HN 0.740 nan 8.360 nan 0.000 0.423 54 Q N 0.543 120.206 119.800 -0.228 0.000 2.293 54 Q HA 0.370 4.707 4.340 -0.005 0.000 0.251 54 Q C 0.257 176.229 176.000 -0.047 0.000 0.930 54 Q CA 0.220 55.969 55.803 -0.090 0.000 0.893 54 Q CB 1.428 30.130 28.738 -0.061 0.000 1.215 54 Q HN 0.261 nan 8.270 nan 0.000 0.425 55 S N 0.369 116.134 115.700 0.109 0.000 2.751 55 S HA 0.654 5.121 4.470 -0.005 0.000 0.310 55 S C -0.539 174.171 174.600 0.182 0.000 1.128 55 S CA -0.882 57.452 58.200 0.223 0.000 0.931 55 S CB 1.142 64.485 63.200 0.239 0.000 1.177 55 S HN 0.663 nan 8.310 nan 0.000 0.530 56 C N 0.764 120.189 119.300 0.210 0.000 2.454 56 C HA 0.665 5.122 4.460 -0.005 0.000 0.336 56 C C -0.291 174.768 174.990 0.116 0.000 1.189 56 C CA -0.839 58.318 59.018 0.231 0.000 1.877 56 C CB 0.427 28.434 27.740 0.445 0.000 2.348 56 C HN 0.754 nan 8.230 nan 0.000 0.508 57 L N 2.563 123.866 121.223 0.135 0.000 2.282 57 L HA 0.466 4.803 4.340 -0.005 0.000 0.288 57 L C -0.542 176.370 176.870 0.071 0.000 1.033 57 L CA -0.211 54.659 54.840 0.051 0.000 0.807 57 L CB 0.931 43.019 42.059 0.048 0.000 1.209 57 L HN 0.575 nan 8.230 nan 0.000 0.423 58 L N 3.111 124.275 121.223 -0.098 0.000 3.291 58 L HA 0.256 4.593 4.340 -0.005 0.000 0.307 58 L C 0.208 176.892 176.870 -0.309 0.000 1.303 58 L CA 0.092 54.827 54.840 -0.175 0.000 0.949 58 L CB 0.698 42.569 42.059 -0.313 0.000 1.375 58 L HN 0.562 nan 8.230 nan 0.000 0.596 59 Q N 0.825 120.422 119.800 -0.338 0.000 2.289 59 Q HA 0.365 4.702 4.340 -0.005 0.000 0.273 59 Q C 1.371 176.721 176.000 -1.083 0.000 1.029 59 Q CA 1.050 56.540 55.803 -0.523 0.000 0.896 59 Q CB 0.602 29.145 28.738 -0.324 0.000 1.182 59 Q HN 0.508 nan 8.270 nan 0.000 0.385 60 G N 2.803 110.946 108.800 -1.095 0.000 2.166 60 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.260 60 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.260 60 G C 0.210 174.670 174.900 -0.734 0.000 0.986 60 G CA 0.049 44.267 45.100 -1.471 0.000 0.683 60 G HN 0.745 nan 8.290 nan 0.000 0.527 61 C N 0.724 119.737 119.300 -0.478 0.000 2.679 61 C HA 0.341 4.798 4.460 -0.005 0.000 0.417 61 C C 0.981 175.895 174.990 -0.127 0.000 1.302 61 C CA -0.228 58.662 59.018 -0.212 0.000 1.973 61 C CB 0.751 28.388 27.740 -0.172 0.000 2.715 61 C HN 0.529 nan 8.230 nan 0.000 0.628 62 D N 2.097 122.475 120.400 -0.035 0.000 2.374 62 D HA 0.205 4.842 4.640 -0.005 0.000 0.240 62 D C 0.232 176.533 176.300 0.002 0.000 1.229 62 D CA 0.165 54.159 54.000 -0.011 0.000 0.895 62 D CB 0.325 41.141 40.800 0.028 0.000 1.046 62 D HN 0.484 nan 8.370 nan 0.000 0.498 63 L N 3.595 124.813 121.223 -0.009 0.000 2.818 63 L HA 0.266 4.603 4.340 -0.005 0.000 0.243 63 L C 1.013 177.925 176.870 0.070 0.000 1.185 63 L CA -0.361 54.509 54.840 0.050 0.000 0.988 63 L CB 0.103 42.195 42.059 0.054 0.000 1.292 63 L HN 0.032 nan 8.230 nan 0.000 0.519 64 R N 1.208 121.735 120.500 0.044 0.000 2.484 64 R HA 0.026 4.363 4.340 -0.005 0.000 0.293 64 R C 0.374 176.725 176.300 0.085 0.000 1.023 64 R CA 0.091 56.227 56.100 0.061 0.000 1.037 64 R CB 0.089 30.416 30.300 0.045 0.000 0.951 64 R HN 0.207 nan 8.270 nan 0.000 0.418 65 E N -0.557 119.712 120.200 0.115 0.000 2.883 65 E HA -0.280 4.067 4.350 -0.005 0.000 0.271 65 E C -0.459 176.200 176.600 0.098 0.000 1.049 65 E CA 0.635 57.101 56.400 0.111 0.000 0.817 65 E CB -0.778 28.971 29.700 0.080 0.000 1.407 65 E HN 0.760 nan 8.360 nan 0.000 0.434 66 A N 1.121 124.019 122.820 0.131 0.000 2.425 66 A HA 0.484 4.800 4.320 -0.005 0.000 0.242 66 A C 0.519 178.206 177.584 0.171 0.000 1.077 66 A CA 0.477 52.591 52.037 0.128 0.000 0.781 66 A CB 0.612 19.744 19.000 0.220 0.000 1.020 66 A HN 0.372 nan 8.150 nan 0.000 0.494 67 S N 0.255 115.986 115.700 0.051 0.000 2.538 67 S HA 0.787 5.254 4.470 -0.005 0.000 0.288 67 S C -1.005 173.598 174.600 0.005 0.000 1.108 67 S CA -0.546 57.730 58.200 0.126 0.000 0.971 67 S CB 0.926 64.172 63.200 0.076 0.000 1.041 67 S HN 0.456 nan 8.310 nan 0.000 0.483 68 F N 2.081 122.144 119.950 0.189 0.000 2.499 68 F HA 0.607 5.131 4.527 -0.005 0.000 0.333 68 F C -0.638 175.252 175.800 0.150 0.000 1.138 68 F CA -0.898 57.223 58.000 0.202 0.000 0.945 68 F CB 1.924 40.988 39.000 0.107 0.000 1.181 68 F HN 0.554 nan 8.300 nan 0.000 0.435 69 L N 4.779 126.178 121.223 0.293 0.000 2.325 69 L HA 0.590 4.927 4.340 -0.005 0.000 0.281 69 L C 0.389 177.375 176.870 0.193 0.000 1.004 69 L CA -0.597 54.361 54.840 0.196 0.000 0.823 69 L CB 1.195 43.336 42.059 0.136 0.000 1.236 69 L HN 0.655 nan 8.230 nan 0.000 0.415 70 R N 2.635 123.221 120.500 0.145 0.000 3.322 70 R HA -0.196 4.141 4.340 -0.005 0.000 0.253 70 R C -0.553 175.853 176.300 0.177 0.000 0.987 70 R CA 0.759 56.933 56.100 0.123 0.000 0.666 70 R CB -2.314 28.045 30.300 0.098 0.000 1.072 70 R HN 0.586 nan 8.270 nan 0.000 0.447 71 C N -0.017 119.420 119.300 0.228 0.000 2.364 71 C HA 0.265 4.722 4.460 -0.005 0.000 0.356 71 C C 0.799 175.923 174.990 0.223 0.000 1.201 71 C CA -0.806 58.399 59.018 0.311 0.000 2.227 71 C CB 1.381 29.418 27.740 0.494 0.000 2.387 71 C HN 0.332 nan 8.230 nan 0.000 0.546 72 D N 1.563 122.133 120.400 0.283 0.000 2.428 72 D HA 0.310 4.947 4.640 -0.005 0.000 0.221 72 D C -0.025 176.429 176.300 0.256 0.000 1.123 72 D CA -0.012 54.118 54.000 0.216 0.000 0.869 72 D CB 0.462 41.393 40.800 0.218 0.000 1.032 72 D HN 0.487 nan 8.370 nan 0.000 0.506 73 L N 2.923 124.178 121.223 0.053 0.000 2.872 73 L HA 0.157 4.494 4.340 -0.005 0.000 0.245 73 L C 0.647 177.450 176.870 -0.111 0.000 1.211 73 L CA -0.193 54.581 54.840 -0.110 0.000 1.013 73 L CB 0.320 42.178 42.059 -0.336 0.000 1.326 73 L HN 0.228 nan 8.230 nan 0.000 0.525 74 T N 2.585 117.082 114.554 -0.096 0.000 2.849 74 T HA -0.079 4.268 4.350 -0.005 0.000 0.289 74 T C 1.182 175.750 174.700 -0.219 0.000 1.010 74 T CA 0.415 62.346 62.100 -0.281 0.000 1.161 74 T CB 0.286 68.735 68.868 -0.698 0.000 0.989 74 T HN 0.300 nan 8.240 nan 0.000 0.523 75 M N -1.019 118.469 119.600 -0.187 0.000 2.872 75 M HA -0.214 4.263 4.480 -0.005 0.000 0.183 75 M C 0.688 176.935 176.300 -0.089 0.000 0.631 75 M CA 0.645 55.885 55.300 -0.101 0.000 0.672 75 M CB -2.775 29.817 32.600 -0.015 0.000 2.432 75 M HN 0.809 nan 8.290 nan 0.000 0.376 76 A N 1.330 124.055 122.820 -0.159 0.000 2.520 76 A HA 0.293 4.610 4.320 -0.005 0.000 0.245 76 A C 0.529 177.932 177.584 -0.302 0.000 1.072 76 A CA 0.352 52.253 52.037 -0.228 0.000 0.761 76 A CB 0.114 18.878 19.000 -0.394 0.000 1.004 76 A HN 0.329 nan 8.150 nan 0.000 0.499 77 D N 2.095 122.350 120.400 -0.241 0.000 2.411 77 D HA 0.295 4.932 4.640 -0.005 0.000 0.225 77 D C -0.017 176.072 176.300 -0.352 0.000 1.156 77 D CA -0.321 53.520 54.000 -0.265 0.000 0.874 77 D CB 0.190 40.897 40.800 -0.155 0.000 1.034 77 D HN 0.330 nan 8.370 nan 0.000 0.502 78 C N 3.027 122.019 119.300 -0.512 0.000 2.589 78 C HA 0.202 4.659 4.460 -0.005 0.000 0.307 78 C C 0.960 175.720 174.990 -0.384 0.000 1.328 78 C CA -0.544 58.159 59.018 -0.526 0.000 1.742 78 C CB -2.019 25.230 27.740 -0.818 0.000 2.037 78 C HN 0.628 nan 8.230 nan 0.000 0.592 79 S N 1.000 116.513 115.700 -0.312 0.000 2.568 79 S HA 0.317 4.784 4.470 -0.005 0.000 0.282 79 S C 0.779 175.244 174.600 -0.225 0.000 1.338 79 S CA 0.119 58.195 58.200 -0.207 0.000 1.045 79 S CB 0.264 63.376 63.200 -0.146 0.000 0.873 79 S HN 0.677 nan 8.310 nan 0.000 0.516 80 R N -0.979 119.427 120.500 -0.157 0.000 3.954 80 R HA -0.159 4.178 4.340 -0.005 0.000 0.422 80 R C 0.253 176.407 176.300 -0.243 0.000 1.091 80 R CA 1.022 57.026 56.100 -0.161 0.000 1.168 80 R CB -2.894 27.325 30.300 -0.135 0.000 1.752 80 R HN 1.010 nan 8.270 nan 0.000 0.547 81 S N 0.489 116.036 115.700 -0.255 0.000 2.614 81 S HA 0.298 4.765 4.470 -0.005 0.000 0.265 81 S C 0.302 174.771 174.600 -0.218 0.000 1.303 81 S CA -0.776 57.270 58.200 -0.257 0.000 1.000 81 S CB 1.680 64.737 63.200 -0.238 0.000 0.935 81 S HN 0.083 nan 8.310 nan 0.000 0.551 82 Q N 0.470 120.165 119.800 -0.176 0.000 2.360 82 Q HA 0.348 4.685 4.340 -0.005 0.000 0.254 82 Q C -0.612 175.279 176.000 -0.181 0.000 0.975 82 Q CA -0.276 55.432 55.803 -0.158 0.000 0.912 82 Q CB 1.082 29.775 28.738 -0.076 0.000 1.212 82 Q HN 0.827 nan 8.270 nan 0.000 0.452 83 C N 2.584 121.692 119.300 -0.320 0.000 2.994 83 C HA 0.207 4.664 4.460 -0.005 0.000 0.284 83 C C 0.617 175.541 174.990 -0.110 0.000 1.404 83 C CA -0.612 58.204 59.018 -0.337 0.000 1.775 83 C CB -0.727 26.470 27.740 -0.904 0.000 2.458 83 C HN 0.685 nan 8.230 nan 0.000 0.593 84 L N 2.032 123.238 121.223 -0.028 0.000 2.601 84 L HA 0.392 4.729 4.340 -0.005 0.000 0.277 84 L C 1.276 178.243 176.870 0.162 0.000 1.219 84 L CA 2.246 57.150 54.840 0.107 0.000 0.915 84 L CB 0.009 42.117 42.059 0.081 0.000 1.160 84 L HN 0.599 nan 8.230 nan 0.000 0.494 85 G N 3.475 112.417 108.800 0.236 0.000 2.168 85 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.263 85 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.263 85 G C 0.125 175.216 174.900 0.319 0.000 0.977 85 G CA 0.295 45.570 45.100 0.292 0.000 0.659 85 G HN 0.891 nan 8.290 nan 0.000 0.533 86 L N 0.871 122.267 121.223 0.289 0.000 2.525 86 L HA 0.533 4.870 4.340 -0.005 0.000 0.278 86 L C 0.459 177.541 176.870 0.354 0.000 1.218 86 L CA 0.532 55.552 54.840 0.300 0.000 0.878 86 L CB 0.737 42.966 42.059 0.283 0.000 1.127 86 L HN 0.341 nan 8.230 nan 0.000 0.492 87 E N 5.372 125.772 120.200 0.334 0.000 2.165 87 E HA 0.459 4.806 4.350 -0.005 0.000 0.266 87 E C -1.691 175.116 176.600 0.344 0.000 0.889 87 E CA -0.581 56.008 56.400 0.314 0.000 0.756 87 E CB 0.840 30.665 29.700 0.208 0.000 1.131 87 E HN 0.696 nan 8.360 nan 0.000 0.411 88 L N 5.345 126.745 121.223 0.295 0.000 2.343 88 L HA 0.567 4.904 4.340 -0.005 0.000 0.278 88 L C -0.305 176.662 176.870 0.161 0.000 0.996 88 L CA -0.868 54.124 54.840 0.253 0.000 0.831 88 L CB 1.272 43.480 42.059 0.249 0.000 1.232 88 L HN 0.400 nan 8.230 nan 0.000 0.413 89 R N 3.203 123.787 120.500 0.140 0.000 2.480 89 R HA 0.280 4.617 4.340 -0.005 0.000 0.306 89 R C -0.782 175.540 176.300 0.037 0.000 0.958 89 R CA -0.772 55.372 56.100 0.073 0.000 0.861 89 R CB 1.780 32.130 30.300 0.083 0.000 1.171 89 R HN 0.605 nan 8.270 nan 0.000 0.445 90 D N 0.544 120.925 120.400 -0.031 0.000 2.723 90 D HA -0.160 4.477 4.640 -0.005 0.000 0.236 90 D C -0.436 175.840 176.300 -0.040 0.000 1.138 90 D CA 0.828 54.800 54.000 -0.047 0.000 0.676 90 D CB -1.607 39.189 40.800 -0.007 0.000 1.069 90 D HN 0.436 nan 8.370 nan 0.000 0.430 91 C N 0.509 119.759 119.300 -0.084 0.000 2.364 91 C HA 0.425 4.882 4.460 -0.005 0.000 0.356 91 C C 0.996 175.913 174.990 -0.122 0.000 1.201 91 C CA -0.784 58.200 59.018 -0.056 0.000 2.227 91 C CB 1.468 29.188 27.740 -0.033 0.000 2.387 91 C HN 0.254 nan 8.230 nan 0.000 0.546 92 Q N 1.508 121.272 119.800 -0.059 0.000 2.307 92 Q HA 0.517 4.854 4.340 -0.005 0.000 0.259 92 Q C -0.088 175.864 176.000 -0.080 0.000 0.998 92 Q CA 0.186 55.944 55.803 -0.075 0.000 0.923 92 Q CB 0.699 29.421 28.738 -0.025 0.000 1.196 92 Q HN 0.801 nan 8.270 nan 0.000 0.416 93 A N 5.015 127.775 122.820 -0.100 0.000 2.610 93 A HA 0.250 4.567 4.320 -0.005 0.000 0.290 93 A C -0.742 176.861 177.584 0.032 0.000 1.001 93 A CA -0.586 51.441 52.037 -0.018 0.000 1.004 93 A CB -0.036 19.041 19.000 0.127 0.000 1.220 93 A HN 0.695 nan 8.150 nan 0.000 0.507 94 L N 1.036 122.240 121.223 -0.033 0.000 2.660 94 L HA 0.426 4.763 4.340 -0.005 0.000 0.272 94 L C 1.182 178.044 176.870 -0.014 0.000 1.194 94 L CA 2.076 56.918 54.840 0.004 0.000 0.945 94 L CB -0.196 41.837 42.059 -0.044 0.000 1.212 94 L HN 1.076 nan 8.230 nan 0.000 0.490 95 G N 4.227 113.070 108.800 0.071 0.000 2.153 95 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.252 95 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.252 95 G C 0.449 175.313 174.900 -0.060 0.000 0.994 95 G CA 0.317 45.435 45.100 0.030 0.000 0.698 95 G HN 0.850 nan 8.290 nan 0.000 0.521 96 I N 0.410 120.931 120.570 -0.082 0.000 2.752 96 I HA 0.205 4.372 4.170 -0.005 0.000 0.287 96 I C 0.256 176.150 176.117 -0.372 0.000 1.188 96 I CA -0.290 60.853 61.300 -0.262 0.000 1.427 96 I CB 0.444 38.287 38.000 -0.261 0.000 1.365 96 I HN 0.169 nan 8.210 nan 0.000 0.585 97 N N 6.646 125.045 118.700 -0.501 0.000 2.469 97 N HA 0.253 4.990 4.740 -0.005 0.000 0.253 97 N C -0.695 174.428 175.510 -0.645 0.000 0.970 97 N CA -0.215 52.576 53.050 -0.431 0.000 0.940 97 N CB 0.591 38.916 38.487 -0.270 0.000 1.128 97 N HN 0.425 nan 8.380 nan 0.000 0.503 98 F N 0.577 120.277 119.950 -0.417 0.000 2.654 98 F HA 0.212 4.736 4.527 -0.005 0.000 0.303 98 F C 1.060 176.744 175.800 -0.192 0.000 1.099 98 F CA -0.432 57.351 58.000 -0.361 0.000 1.270 98 F CB -0.187 38.483 39.000 -0.550 0.000 1.024 98 F HN 0.332 nan 8.300 nan 0.000 0.548 99 S N 0.788 116.476 115.700 -0.020 0.000 2.546 99 S HA 0.121 4.588 4.470 -0.005 0.000 0.290 99 S C 1.024 175.633 174.600 0.014 0.000 1.290 99 S CA -0.338 57.876 58.200 0.023 0.000 1.069 99 S CB 0.294 63.497 63.200 0.005 0.000 0.846 99 S HN 0.591 nan 8.310 nan 0.000 0.495 100 R N -0.734 119.790 120.500 0.041 0.000 3.994 100 R HA -0.189 4.148 4.340 -0.005 0.000 0.403 100 R C 0.471 176.765 176.300 -0.010 0.000 1.126 100 R CA 0.937 57.048 56.100 0.019 0.000 1.143 100 R CB -2.571 27.735 30.300 0.010 0.000 1.695 100 R HN 0.987 nan 8.270 nan 0.000 0.555 101 A N 1.092 123.913 122.820 0.001 0.000 2.371 101 A HA 0.500 4.817 4.320 -0.005 0.000 0.257 101 A C 0.423 177.927 177.584 -0.134 0.000 1.089 101 A CA 0.267 52.243 52.037 -0.101 0.000 0.794 101 A CB 1.115 20.067 19.000 -0.080 0.000 1.029 101 A HN 0.188 nan 8.150 nan 0.000 0.488 102 S N 0.368 115.918 115.700 -0.249 0.000 2.489 102 S HA 0.639 5.106 4.470 -0.005 0.000 0.291 102 S C -0.599 173.760 174.600 -0.402 0.000 1.151 102 S CA -0.467 57.625 58.200 -0.179 0.000 1.082 102 S CB 0.038 63.172 63.200 -0.111 0.000 1.019 102 S HN 0.468 nan 8.310 nan 0.000 0.492 103 F N 2.836 122.775 119.950 -0.018 0.000 2.772 103 F HA 0.522 5.046 4.527 -0.005 0.000 0.302 103 F C 0.751 176.574 175.800 0.040 0.000 1.136 103 F CA -0.331 57.669 58.000 0.000 0.000 1.322 103 F CB 0.324 39.312 39.000 -0.019 0.000 0.967 103 F HN 0.626 nan 8.300 nan 0.000 0.513 104 A N 0.330 123.220 122.820 0.117 0.000 2.356 104 A HA 0.622 4.939 4.320 -0.005 0.000 0.323 104 A C -0.745 176.834 177.584 -0.009 0.000 1.119 104 A CA -0.703 51.396 52.037 0.103 0.000 0.790 104 A CB 0.973 20.023 19.000 0.083 0.000 1.273 104 A HN 0.072 nan 8.150 nan 0.000 0.452 105 N N 1.030 119.645 118.700 -0.143 0.000 2.485 105 N HA 0.261 4.998 4.740 -0.005 0.000 0.243 105 N C -0.761 174.596 175.510 -0.256 0.000 0.987 105 N CA -0.230 52.650 53.050 -0.283 0.000 0.940 105 N CB 1.236 39.372 38.487 -0.585 0.000 1.122 105 N HN 0.572 nan 8.380 nan 0.000 0.509 106 Q N 4.642 124.376 119.800 -0.110 0.000 2.553 106 Q HA 0.194 4.531 4.340 -0.005 0.000 0.221 106 Q C 1.245 177.204 176.000 -0.067 0.000 1.219 106 Q CA -0.165 55.612 55.803 -0.043 0.000 0.955 106 Q CB -0.243 28.482 28.738 -0.022 0.000 1.399 106 Q HN 0.746 nan 8.270 nan 0.000 0.551 107 I N -0.568 119.937 120.570 -0.108 0.000 2.439 107 I HA 0.023 4.190 4.170 -0.005 0.000 0.251 107 I C 0.681 176.784 176.117 -0.023 0.000 1.139 107 I CA 0.655 61.904 61.300 -0.086 0.000 1.438 107 I CB -0.415 37.528 38.000 -0.095 0.000 1.085 107 I HN 0.473 nan 8.210 nan 0.000 0.427 108 T N -1.700 112.852 114.554 -0.005 0.000 2.778 108 T HA 0.583 4.930 4.350 -0.005 0.000 0.293 108 T C 0.003 174.714 174.700 0.019 0.000 1.144 108 T CA -0.711 61.395 62.100 0.010 0.000 1.010 108 T CB 1.881 70.760 68.868 0.017 0.000 1.325 108 T HN -0.064 nan 8.240 nan 0.000 0.515 112 Y N 0.936 121.214 120.300 -0.036 0.000 2.609 112 Y HA 0.871 5.418 4.550 -0.005 0.000 0.336 112 Y C -1.367 174.521 175.900 -0.021 0.000 1.129 112 Y CA -1.531 56.496 58.100 -0.121 0.000 1.040 112 Y CB 0.789 39.200 38.460 -0.083 0.000 1.310 112 Y HN 0.916 nan 8.280 nan 0.000 0.460 113 F N -0.717 119.219 119.950 -0.025 0.000 2.613 113 F HA 0.853 5.377 4.527 -0.005 0.000 0.310 113 F C -1.337 174.560 175.800 0.162 0.000 1.085 113 F CA -1.441 56.522 58.000 -0.061 0.000 0.945 113 F CB 1.067 40.016 39.000 -0.085 0.000 1.298 113 F HN 0.713 nan 8.300 nan 0.000 0.455 114 C N 1.125 120.692 119.300 0.445 0.000 2.358 114 C HA 0.757 5.214 4.460 -0.005 0.000 0.354 114 C C -0.375 174.798 174.990 0.306 0.000 1.183 114 C CA -0.429 58.794 59.018 0.343 0.000 2.150 114 C CB 1.182 29.072 27.740 0.250 0.000 2.361 114 C HN 0.919 nan 8.230 nan 0.000 0.535 115 E N 0.438 120.783 120.200 0.241 0.000 2.321 115 E HA 0.615 4.962 4.350 -0.005 0.000 0.281 115 E C -1.526 175.126 176.600 0.087 0.000 0.910 115 E CA -0.221 56.253 56.400 0.124 0.000 0.770 115 E CB 1.788 31.611 29.700 0.205 0.000 1.225 115 E HN 0.967 nan 8.360 nan 0.000 0.417 116 A N 4.013 126.743 122.820 -0.150 0.000 2.594 116 A HA 0.496 4.813 4.320 -0.005 0.000 0.296 116 A C -1.749 175.602 177.584 -0.388 0.000 1.061 116 A CA -0.706 51.277 52.037 -0.090 0.000 0.689 116 A CB 1.349 20.321 19.000 -0.047 0.000 1.280 116 A HN 0.674 nan 8.150 nan 0.000 0.406 117 H N 2.578 121.717 119.070 0.115 0.000 2.675 117 H HA 0.400 4.953 4.556 -0.005 0.000 0.258 117 H C -1.429 173.970 175.328 0.119 0.000 1.271 117 H CA -0.224 55.884 56.048 0.100 0.000 1.462 117 H CB 0.672 30.492 29.762 0.096 0.000 1.467 117 H HN 0.443 nan 8.280 nan 0.000 0.501 118 L N 3.350 124.675 121.223 0.170 0.000 2.324 118 L HA 0.355 4.692 4.340 -0.005 0.000 0.274 118 L C 0.104 177.052 176.870 0.130 0.000 1.012 118 L CA -0.572 54.389 54.840 0.202 0.000 0.859 118 L CB 1.360 43.595 42.059 0.293 0.000 1.224 118 L HN 0.429 nan 8.230 nan 0.000 0.429 119 T N -2.138 112.451 114.554 0.059 0.000 2.909 119 T HA 0.621 4.968 4.350 -0.005 0.000 0.299 119 T C 0.751 175.401 174.700 -0.084 0.000 1.073 119 T CA -0.070 62.029 62.100 -0.002 0.000 0.999 119 T CB 2.037 70.926 68.868 0.034 0.000 1.098 119 T HN 0.772 nan 8.240 nan 0.000 0.477 120 G N 2.153 110.878 108.800 -0.126 0.000 2.179 120 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.257 120 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.257 120 G C -0.072 174.676 174.900 -0.253 0.000 1.010 120 G CA -0.091 44.916 45.100 -0.153 0.000 0.736 120 G HN 0.965 nan 8.290 nan 0.000 0.513 121 N N 0.101 118.531 118.700 -0.450 0.000 2.487 121 N HA 0.311 5.048 4.740 -0.005 0.000 0.292 121 N C -0.426 174.643 175.510 -0.734 0.000 1.108 121 N CA -0.622 52.013 53.050 -0.691 0.000 0.956 121 N CB 0.989 38.713 38.487 -1.272 0.000 1.176 121 N HN 0.201 nan 8.380 nan 0.000 0.484 122 N N 1.218 119.592 118.700 -0.544 0.000 2.439 122 N HA 0.141 4.878 4.740 -0.005 0.000 0.243 122 N C -0.830 174.449 175.510 -0.385 0.000 1.088 122 N CA -0.141 52.669 53.050 -0.400 0.000 0.940 122 N CB -0.339 38.027 38.487 -0.201 0.000 1.180 122 N HN 0.436 nan 8.380 nan 0.000 0.505 123 F N 0.934 120.705 119.950 -0.298 0.000 2.730 123 F HA 0.236 4.760 4.527 -0.005 0.000 0.295 123 F C 0.929 176.672 175.800 -0.096 0.000 1.143 123 F CA -0.709 57.163 58.000 -0.212 0.000 1.367 123 F CB 0.266 38.992 39.000 -0.456 0.000 0.970 123 F HN 0.251 nan 8.300 nan 0.000 0.514 124 S N 0.071 115.793 115.700 0.037 0.000 2.546 124 S HA -0.072 4.395 4.470 -0.005 0.000 0.290 124 S C -0.007 174.641 174.600 0.080 0.000 1.290 124 S CA 0.130 58.307 58.200 -0.038 0.000 1.069 124 S CB -0.240 62.955 63.200 -0.010 0.000 0.846 124 S HN 0.547 nan 8.310 nan 0.000 0.495 125 Y N -1.804 118.566 120.300 0.117 0.000 4.324 125 Y HA -0.337 4.210 4.550 -0.005 0.000 0.224 125 Y C 0.894 176.856 175.900 0.103 0.000 1.113 125 Y CA 0.332 58.486 58.100 0.091 0.000 1.887 125 Y CB -2.390 36.093 38.460 0.038 0.000 1.602 125 Y HN 0.777 nan 8.280 nan 0.000 0.654 126 A N 0.586 123.553 122.820 0.245 0.000 2.366 126 A HA 0.433 4.750 4.320 -0.005 0.000 0.249 126 A C 0.458 178.165 177.584 0.205 0.000 1.084 126 A CA 0.035 52.203 52.037 0.219 0.000 0.794 126 A CB 0.310 19.523 19.000 0.356 0.000 1.034 126 A HN 0.351 nan 8.150 nan 0.000 0.491 127 N N 0.413 119.138 118.700 0.042 0.000 2.546 127 N HA 0.419 5.156 4.740 -0.005 0.000 0.238 127 N C -1.321 174.171 175.510 -0.030 0.000 0.984 127 N CA -0.315 52.764 53.050 0.049 0.000 0.935 127 N CB 0.033 38.514 38.487 -0.010 0.000 1.122 127 N HN 0.438 nan 8.380 nan 0.000 0.510 128 F N 0.583 120.607 119.950 0.122 0.000 2.735 128 F HA 0.255 4.779 4.527 -0.005 0.000 0.304 128 F C 0.993 176.845 175.800 0.087 0.000 1.119 128 F CA -0.557 57.515 58.000 0.119 0.000 1.280 128 F CB 0.226 39.267 39.000 0.069 0.000 0.994 128 F HN 0.400 nan 8.300 nan 0.000 0.520 129 E N 0.592 120.923 120.200 0.219 0.000 2.558 129 E HA 0.194 4.541 4.350 -0.005 0.000 0.255 129 E C 1.434 178.125 176.600 0.151 0.000 0.968 129 E CA 1.071 57.583 56.400 0.187 0.000 0.939 129 E CB 0.244 30.043 29.700 0.164 0.000 0.921 129 E HN 0.603 nan 8.360 nan 0.000 0.477 130 G N 3.364 112.236 108.800 0.119 0.000 2.189 130 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.267 130 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.267 130 G C 0.305 175.248 174.900 0.072 0.000 0.975 130 G CA 0.177 45.320 45.100 0.071 0.000 0.644 130 G HN 0.651 nan 8.290 nan 0.000 0.537 131 C N 0.311 119.685 119.300 0.123 0.000 2.601 131 C HA 0.618 5.075 4.460 -0.005 0.000 0.409 131 C C 0.674 175.710 174.990 0.078 0.000 1.293 131 C CA -0.510 58.606 59.018 0.164 0.000 2.101 131 C CB 0.568 28.495 27.740 0.312 0.000 2.639 131 C HN 0.420 nan 8.230 nan 0.000 0.592 132 L N 3.671 124.948 121.223 0.091 0.000 2.280 132 L HA 0.497 4.834 4.340 -0.005 0.000 0.287 132 L C -0.367 176.524 176.870 0.035 0.000 1.023 132 L CA 0.342 55.206 54.840 0.040 0.000 0.819 132 L CB 0.874 42.942 42.059 0.015 0.000 1.212 132 L HN 0.527 nan 8.230 nan 0.000 0.420 133 L N 4.244 125.418 121.223 -0.081 0.000 2.529 133 L HA 0.397 4.734 4.340 -0.005 0.000 0.246 133 L C -0.187 176.631 176.870 -0.087 0.000 1.394 133 L CA -0.060 54.680 54.840 -0.167 0.000 0.906 133 L CB 0.766 42.578 42.059 -0.412 0.000 1.170 133 L HN 0.490 nan 8.230 nan 0.000 0.501 134 E N 1.213 121.421 120.200 0.014 0.000 2.216 134 E HA 0.396 4.743 4.350 -0.005 0.000 0.279 134 E C -0.322 176.287 176.600 0.015 0.000 0.997 134 E CA -0.603 55.811 56.400 0.024 0.000 0.817 134 E CB 0.816 30.572 29.700 0.093 0.000 1.096 134 E HN 0.256 nan 8.360 nan 0.000 0.393 135 Q N -0.038 119.752 119.800 -0.016 0.000 2.453 135 Q HA -0.236 4.101 4.340 -0.005 0.000 0.294 135 Q C -0.916 175.059 176.000 -0.042 0.000 1.295 135 Q CA 0.132 55.919 55.803 -0.026 0.000 0.853 135 Q CB -1.855 26.869 28.738 -0.023 0.000 1.193 135 Q HN 0.478 nan 8.270 nan 0.000 0.461 136 C N 0.257 119.519 119.300 -0.063 0.000 2.401 136 C HA 0.456 4.913 4.460 -0.005 0.000 0.356 136 C C 0.844 175.779 174.990 -0.092 0.000 1.192 136 C CA -0.713 58.241 59.018 -0.107 0.000 2.028 136 C CB 1.599 29.258 27.740 -0.135 0.000 2.344 136 C HN 0.484 nan 8.230 nan 0.000 0.525 137 E N 1.238 121.363 120.200 -0.125 0.000 1.996 137 E HA 0.356 4.703 4.350 -0.005 0.000 0.280 137 E C -0.563 176.038 176.600 0.002 0.000 1.092 137 E CA 0.295 56.671 56.400 -0.040 0.000 0.862 137 E CB -0.303 29.398 29.700 0.002 0.000 1.066 137 E HN 0.575 nan 8.360 nan 0.000 0.396 138 L N 3.581 124.829 121.223 0.042 0.000 3.289 138 L HA 0.253 4.590 4.340 -0.005 0.000 0.291 138 L C 0.100 177.076 176.870 0.177 0.000 1.279 138 L CA -0.469 54.450 54.840 0.132 0.000 1.025 138 L CB 0.155 42.292 42.059 0.130 0.000 1.413 138 L HN 0.412 nan 8.230 nan 0.000 0.593 139 S N -0.757 115.004 115.700 0.101 0.000 2.610 139 S HA 0.576 5.043 4.470 -0.005 0.000 0.273 139 S C 1.178 175.803 174.600 0.041 0.000 1.274 139 S CA 0.273 58.516 58.200 0.073 0.000 1.023 139 S CB 1.573 64.798 63.200 0.042 0.000 0.962 139 S HN 0.481 nan 8.310 nan 0.000 0.523 140 G N 1.784 110.590 108.800 0.010 0.000 2.221 140 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.265 140 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.265 140 G C -0.188 174.647 174.900 -0.108 0.000 1.041 140 G CA -0.081 44.992 45.100 -0.044 0.000 0.807 140 G HN 0.782 nan 8.290 nan 0.000 0.502 141 N N -0.592 118.035 118.700 -0.121 0.000 2.477 141 N HA 0.523 5.260 4.740 -0.005 0.000 0.284 141 N C 0.172 175.447 175.510 -0.392 0.000 1.182 141 N CA -0.674 52.150 53.050 -0.377 0.000 0.949 141 N CB 1.219 39.324 38.487 -0.636 0.000 1.204 141 N HN 0.417 nan 8.380 nan 0.000 0.526 142 R N 0.269 120.481 120.500 -0.480 0.000 2.346 142 R HA 0.258 4.595 4.340 -0.005 0.000 0.311 142 R C -0.592 175.498 176.300 -0.351 0.000 0.983 142 R CA -0.421 55.502 56.100 -0.294 0.000 0.880 142 R CB 0.549 30.734 30.300 -0.192 0.000 1.100 142 R HN 0.635 nan 8.270 nan 0.000 0.453 143 W N 2.217 123.516 121.300 -0.002 0.000 2.653 143 W HA 0.204 4.861 4.660 -0.005 0.000 0.391 143 W C -0.085 176.414 176.519 -0.032 0.000 0.962 143 W CA -0.505 56.878 57.345 0.064 0.000 1.900 143 W CB 0.525 30.077 29.460 0.154 0.000 1.176 143 W HN 0.458 nan 8.180 nan 0.000 0.582 144 Q N 1.251 121.082 119.800 0.052 0.000 2.239 144 Q HA 0.320 4.657 4.340 -0.005 0.000 0.286 144 Q C 1.405 177.129 176.000 -0.460 0.000 1.102 144 Q CA 1.930 57.662 55.803 -0.118 0.000 0.936 144 Q CB 0.315 28.982 28.738 -0.118 0.000 1.127 144 Q HN 0.449 nan 8.270 nan 0.000 0.380 145 G N 2.522 111.106 108.800 -0.360 0.000 2.162 145 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.260 145 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.260 145 G C 0.249 175.029 174.900 -0.200 0.000 0.976 145 G CA 0.106 44.937 45.100 -0.449 0.000 0.655 145 G HN 1.117 nan 8.290 nan 0.000 0.533 146 A N -0.231 122.560 122.820 -0.049 0.000 2.445 146 A HA 0.546 4.862 4.320 -0.005 0.000 0.242 146 A C 0.567 178.232 177.584 0.135 0.000 1.075 146 A CA 0.362 52.491 52.037 0.153 0.000 0.777 146 A CB 0.341 19.567 19.000 0.376 0.000 1.013 146 A HN 0.650 nan 8.150 nan 0.000 0.493 147 N N 1.816 120.627 118.700 0.185 0.000 2.437 147 N HA 0.310 5.047 4.740 -0.005 0.000 0.243 147 N C -0.320 175.305 175.510 0.192 0.000 1.041 147 N CA -0.089 53.055 53.050 0.156 0.000 0.940 147 N CB 0.317 38.888 38.487 0.140 0.000 1.133 147 N HN 0.552 nan 8.380 nan 0.000 0.506 148 L N 3.288 124.578 121.223 0.112 0.000 3.014 148 L HA 0.313 4.650 4.340 -0.005 0.000 0.263 148 L C 0.201 177.104 176.870 0.054 0.000 1.207 148 L CA -0.543 54.324 54.840 0.045 0.000 1.017 148 L CB -0.122 41.859 42.059 -0.129 0.000 1.360 148 L HN 0.391 nan 8.230 nan 0.000 0.560 149 F N 1.625 121.562 119.950 -0.022 0.000 2.571 149 F HA 0.315 4.839 4.527 -0.005 0.000 0.384 149 F C 1.470 177.263 175.800 -0.012 0.000 1.058 149 F CA 1.050 59.035 58.000 -0.025 0.000 1.200 149 F CB 0.511 39.504 39.000 -0.013 0.000 1.077 149 F HN 0.238 nan 8.300 nan 0.000 0.558 150 G N 3.771 112.277 108.800 -0.490 0.000 2.162 150 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.260 150 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.260 150 G C 0.240 175.058 174.900 -0.135 0.000 0.976 150 G CA 0.050 44.953 45.100 -0.329 0.000 0.655 150 G HN 1.225 nan 8.290 nan 0.000 0.533 151 A N -0.477 122.284 122.820 -0.099 0.000 2.313 151 A HA 0.813 5.130 4.320 -0.005 0.000 0.261 151 A C 0.667 178.191 177.584 -0.100 0.000 1.090 151 A CA 0.840 52.838 52.037 -0.065 0.000 0.807 151 A CB 1.139 20.105 19.000 -0.056 0.000 1.055 151 A HN 1.630 nan 8.150 nan 0.000 0.492 152 S N 0.264 115.915 115.700 -0.082 0.000 2.647 152 S HA 0.539 5.006 4.470 -0.005 0.000 0.300 152 S C -0.227 174.315 174.600 -0.096 0.000 1.129 152 S CA -0.631 57.521 58.200 -0.080 0.000 1.029 152 S CB 0.231 63.407 63.200 -0.039 0.000 1.007 152 S HN 0.568 nan 8.310 nan 0.000 0.484 153 L N 3.612 124.759 121.223 -0.126 0.000 2.910 153 L HA 0.459 4.796 4.340 -0.005 0.000 0.252 153 L C 1.096 177.910 176.870 -0.093 0.000 1.195 153 L CA -0.492 54.261 54.840 -0.145 0.000 1.003 153 L CB -0.119 41.807 42.059 -0.221 0.000 1.328 153 L HN 0.748 nan 8.230 nan 0.000 0.540 154 A N 0.481 123.264 122.820 -0.062 0.000 2.584 154 A HA 0.332 4.649 4.320 -0.005 0.000 0.239 154 A C 1.526 179.090 177.584 -0.033 0.000 1.043 154 A CA 1.043 53.055 52.037 -0.042 0.000 0.756 154 A CB -0.271 18.715 19.000 -0.023 0.000 0.963 154 A HN 0.710 nan 8.150 nan 0.000 0.511 155 G N 1.974 110.753 108.800 -0.035 0.000 2.179 155 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.260 155 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.260 155 G C 0.530 175.411 174.900 -0.032 0.000 0.977 155 G CA 0.523 45.605 45.100 -0.030 0.000 0.641 155 G HN 1.202 nan 8.290 nan 0.000 0.533 156 S N 0.333 116.009 115.700 -0.040 0.000 2.601 156 S HA 0.454 4.921 4.470 -0.005 0.000 0.271 156 S C -0.072 174.516 174.600 -0.020 0.000 1.305 156 S CA -0.259 57.917 58.200 -0.040 0.000 1.022 156 S CB 1.525 64.686 63.200 -0.065 0.000 0.940 156 S HN 0.358 nan 8.310 nan 0.000 0.525 157 D N 1.662 122.057 120.400 -0.009 0.000 2.352 157 D HA 0.148 4.785 4.640 -0.005 0.000 0.245 157 D C -0.160 176.161 176.300 0.035 0.000 1.224 157 D CA 0.022 54.029 54.000 0.012 0.000 0.879 157 D CB 0.074 40.882 40.800 0.013 0.000 1.057 157 D HN 0.375 nan 8.370 nan 0.000 0.491 158 L N 2.842 124.096 121.223 0.051 0.000 2.965 158 L HA 0.109 4.446 4.340 -0.005 0.000 0.254 158 L C 0.736 177.643 176.870 0.061 0.000 1.220 158 L CA -0.347 54.546 54.840 0.089 0.000 1.023 158 L CB 0.114 42.266 42.059 0.155 0.000 1.355 158 L HN 0.289 nan 8.230 nan 0.000 0.545 159 S N -0.331 115.394 115.700 0.041 0.000 2.558 159 S HA 0.292 4.759 4.470 -0.005 0.000 0.288 159 S C 1.353 175.952 174.600 -0.002 0.000 1.318 159 S CA 0.234 58.447 58.200 0.022 0.000 1.056 159 S CB 0.990 64.200 63.200 0.017 0.000 0.853 159 S HN 0.556 nan 8.310 nan 0.000 0.505 160 G N 2.005 110.796 108.800 -0.015 0.000 2.160 160 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.251 160 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.251 160 G C 0.142 174.994 174.900 -0.080 0.000 1.008 160 G CA 0.150 45.230 45.100 -0.034 0.000 0.724 160 G HN 1.026 nan 8.290 nan 0.000 0.514 161 S N -0.091 115.509 115.700 -0.167 0.000 2.585 161 S HA 0.425 4.892 4.470 -0.005 0.000 0.273 161 S C 0.343 174.776 174.600 -0.278 0.000 1.339 161 S CA -0.226 57.779 58.200 -0.325 0.000 1.028 161 S CB 1.240 63.863 63.200 -0.962 0.000 0.906 161 S HN 0.434 nan 8.310 nan 0.000 0.528 162 E N 1.179 121.272 120.200 -0.179 0.000 2.070 162 E HA 0.230 4.577 4.350 -0.005 0.000 0.261 162 E C -0.562 176.069 176.600 0.052 0.000 0.926 162 E CA -0.165 56.205 56.400 -0.049 0.000 0.760 162 E CB 0.477 30.162 29.700 -0.026 0.000 1.133 162 E HN 0.498 nan 8.360 nan 0.000 0.420 163 F N 1.493 121.570 119.950 0.212 0.000 2.317 163 F HA 0.171 4.695 4.527 -0.005 0.000 0.290 163 F C 1.690 177.538 175.800 0.079 0.000 1.075 163 F CA 1.170 59.283 58.000 0.189 0.000 1.380 163 F CB -0.266 38.878 39.000 0.240 0.000 1.093 163 F HN 0.683 nan 8.300 nan 0.000 0.524 164 G N 0.236 109.211 108.800 0.292 0.000 2.697 164 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.240 164 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.240 164 G C -0.173 174.796 174.900 0.114 0.000 1.346 164 G CA -0.477 44.720 45.100 0.161 0.000 0.887 164 G HN 0.290 nan 8.290 nan 0.000 0.569 165 Q N 0.353 120.165 119.800 0.021 0.000 3.026 165 Q HA 0.303 4.640 4.340 -0.005 0.000 0.258 165 Q C 0.822 176.609 176.000 -0.354 0.000 1.388 165 Q CA -0.486 55.286 55.803 -0.052 0.000 1.000 165 Q CB 0.102 28.853 28.738 0.022 0.000 1.634 165 Q HN 0.397 nan 8.270 nan 0.000 0.571 166 I N 1.242 121.311 120.570 -0.835 0.000 2.813 166 I HA -0.101 4.066 4.170 -0.005 0.000 0.287 166 I C 0.781 176.221 176.117 -1.129 0.000 1.196 166 I CA 0.121 60.760 61.300 -1.103 0.000 1.421 166 I CB 0.382 37.356 38.000 -1.711 0.000 1.365 166 I HN 0.417 nan 8.210 nan 0.000 0.591 167 D N 5.406 125.454 120.400 -0.587 0.000 2.498 167 D HA -0.011 4.626 4.640 -0.005 0.000 0.229 167 D C 0.882 176.996 176.300 -0.310 0.000 1.188 167 D CA -0.096 53.702 54.000 -0.336 0.000 1.028 167 D CB -0.031 40.707 40.800 -0.103 0.000 1.087 167 D HN 0.344 nan 8.370 nan 0.000 0.510 168 W N 2.831 124.060 121.300 -0.118 0.000 2.342 168 W HA -0.153 4.504 4.660 -0.004 0.000 0.297 168 W C 2.360 178.794 176.519 -0.142 0.000 1.213 168 W CA 0.713 57.956 57.345 -0.170 0.000 1.251 168 W CB -0.295 29.067 29.460 -0.164 0.000 1.136 168 W HN 0.490 nan 8.180 nan 0.000 0.526 169 A N -0.478 122.405 122.820 0.106 0.000 2.067 169 A HA -0.090 4.227 4.320 -0.005 0.000 0.219 169 A C 1.799 179.356 177.584 -0.046 0.000 1.158 169 A CA 1.651 53.708 52.037 0.033 0.000 0.661 169 A CB -0.563 18.459 19.000 0.038 0.000 0.801 169 A HN 0.146 nan 8.150 nan 0.000 0.452 170 S N -1.336 114.313 115.700 -0.086 0.000 2.557 170 S HA 0.325 4.792 4.470 -0.005 0.000 0.223 170 S C 0.042 174.499 174.600 -0.237 0.000 0.969 170 S CA 0.134 58.205 58.200 -0.215 0.000 0.927 170 S CB 0.306 63.367 63.200 -0.230 0.000 0.806 170 S HN 0.332 nan 8.310 nan 0.000 0.489 171 V N 2.448 122.267 119.914 -0.159 0.000 2.588 171 V HA 0.527 4.644 4.120 -0.005 0.000 0.304 171 V C -1.158 174.862 176.094 -0.124 0.000 1.042 171 V CA -1.115 61.088 62.300 -0.161 0.000 0.877 171 V CB 1.833 33.541 31.823 -0.193 0.000 0.996 171 V HN 0.180 nan 8.190 nan 0.000 0.425 172 N N 5.368 123.997 118.700 -0.119 0.000 2.420 172 N HA 0.294 5.031 4.740 -0.005 0.000 0.262 172 N C 0.112 175.566 175.510 -0.094 0.000 1.144 172 N CA 0.140 53.135 53.050 -0.091 0.000 0.952 172 N CB 0.744 39.187 38.487 -0.073 0.000 1.081 172 N HN 0.750 nan 8.380 nan 0.000 0.480 173 L N 2.055 123.229 121.223 -0.082 0.000 2.857 173 L HA 0.249 4.586 4.340 -0.005 0.000 0.249 173 L C 0.542 177.372 176.870 -0.067 0.000 1.172 173 L CA -0.223 54.567 54.840 -0.084 0.000 0.980 173 L CB -0.016 41.989 42.059 -0.088 0.000 1.299 173 L HN 0.393 nan 8.230 nan 0.000 0.535 174 Q N 0.835 120.601 119.800 -0.057 0.000 2.283 174 Q HA 0.154 4.491 4.340 -0.005 0.000 0.301 174 Q C 1.347 177.322 176.000 -0.041 0.000 1.063 174 Q CA 1.071 56.846 55.803 -0.047 0.000 0.952 174 Q CB 0.448 29.163 28.738 -0.038 0.000 1.166 174 Q HN 0.424 nan 8.270 nan 0.000 0.381 175 G N 1.534 110.311 108.800 -0.039 0.000 2.189 175 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.267 175 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.267 175 G C 0.212 175.094 174.900 -0.032 0.000 0.975 175 G CA -0.046 45.034 45.100 -0.033 0.000 0.644 175 G HN 0.683 nan 8.290 nan 0.000 0.537 176 C N 0.982 120.261 119.300 -0.036 0.000 2.652 176 C HA 0.462 4.919 4.460 -0.005 0.000 0.412 176 C C 0.780 175.761 174.990 -0.014 0.000 1.294 176 C CA -0.477 58.525 59.018 -0.027 0.000 2.127 176 C CB 1.039 28.760 27.740 -0.032 0.000 2.691 176 C HN 0.508 nan 8.230 nan 0.000 0.615 177 D N 2.105 122.504 120.400 -0.001 0.000 2.352 177 D HA 0.206 4.843 4.640 -0.005 0.000 0.245 177 D C 0.225 176.545 176.300 0.034 0.000 1.224 177 D CA 0.126 54.131 54.000 0.008 0.000 0.879 177 D CB 0.403 41.208 40.800 0.009 0.000 1.057 177 D HN 0.506 nan 8.370 nan 0.000 0.491 178 L N 3.586 124.827 121.223 0.031 0.000 2.818 178 L HA 0.262 4.599 4.340 -0.005 0.000 0.243 178 L C 1.128 178.028 176.870 0.050 0.000 1.185 178 L CA -0.384 54.499 54.840 0.072 0.000 0.988 178 L CB 0.095 42.176 42.059 0.038 0.000 1.292 178 L HN 0.085 nan 8.230 nan 0.000 0.519 179 R N 1.135 121.651 120.500 0.027 0.000 2.623 179 R HA 0.026 4.363 4.340 -0.005 0.000 0.271 179 R C 0.339 176.651 176.300 0.021 0.000 1.043 179 R CA 0.032 56.141 56.100 0.015 0.000 1.083 179 R CB 0.255 30.559 30.300 0.006 0.000 0.974 179 R HN 0.170 nan 8.270 nan 0.000 0.436 180 Q N -1.249 118.560 119.800 0.015 0.000 2.481 180 Q HA -0.214 4.123 4.340 -0.005 0.000 0.272 180 Q C -0.855 175.156 176.000 0.019 0.000 1.157 180 Q CA 0.873 56.684 55.803 0.012 0.000 0.935 180 Q CB -2.324 26.417 28.738 0.004 0.000 1.338 180 Q HN 0.586 nan 8.270 nan 0.000 0.494 181 C N 1.485 120.814 119.300 0.048 0.000 2.454 181 C HA 0.459 4.915 4.460 -0.005 0.000 0.336 181 C C 0.653 175.717 174.990 0.124 0.000 1.189 181 C CA -1.034 58.038 59.018 0.091 0.000 1.877 181 C CB 1.502 29.375 27.740 0.222 0.000 2.348 181 C HN 0.440 nan 8.230 nan 0.000 0.508 182 D N 1.554 122.054 120.400 0.167 0.000 2.351 182 D HA 0.214 4.851 4.640 -0.005 0.000 0.251 182 D C -0.547 175.929 176.300 0.293 0.000 1.137 182 D CA -0.069 54.042 54.000 0.186 0.000 0.879 182 D CB 0.746 41.653 40.800 0.178 0.000 1.181 182 D HN 0.554 nan 8.370 nan 0.000 0.448 183 L N 2.132 123.427 121.223 0.120 0.000 2.960 183 L HA 0.238 4.575 4.340 -0.005 0.000 0.274 183 L C -2.279 174.567 176.870 -0.040 0.000 1.327 183 L CA -1.629 53.156 54.840 -0.093 0.000 0.860 183 L CB 0.990 42.804 42.059 -0.409 0.000 1.239 183 L HN 0.188 nan 8.230 nan 0.000 0.551 184 P HA 0.147 nan 4.420 nan 0.000 0.271 184 P C 0.948 178.437 177.300 0.315 0.000 1.220 184 P CA 0.809 64.029 63.100 0.200 0.000 0.768 184 P CB 1.497 33.319 31.700 0.205 0.000 0.848 185 G N 1.893 110.787 108.800 0.157 0.000 2.176 185 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.253 185 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.253 185 G C -0.156 174.808 174.900 0.107 0.000 0.979 185 G CA -0.104 45.110 45.100 0.190 0.000 0.641 185 G HN 0.609 nan 8.290 nan 0.000 0.530 186 L N 2.141 123.213 121.223 -0.252 0.000 2.456 186 L HA 0.564 4.901 4.340 -0.005 0.000 0.277 186 L C -0.226 176.474 176.870 -0.284 0.000 1.124 186 L CA -0.688 53.759 54.840 -0.656 0.000 0.880 186 L CB 0.782 42.075 42.059 -1.277 0.000 1.192 186 L HN 0.189 nan 8.230 nan 0.000 0.463 187 D N 4.344 124.659 120.400 -0.142 0.000 2.373 187 D HA 0.124 4.761 4.640 -0.005 0.000 0.227 187 D C 1.007 177.256 176.300 -0.085 0.000 1.091 187 D CA -0.503 53.450 54.000 -0.077 0.000 0.840 187 D CB 1.057 41.849 40.800 -0.014 0.000 1.060 187 D HN 0.581 nan 8.370 nan 0.000 0.502 188 L N 2.749 123.915 121.223 -0.094 0.000 2.456 188 L HA 0.085 4.422 4.340 -0.005 0.000 0.224 188 L C 1.723 178.560 176.870 -0.055 0.000 1.148 188 L CA 0.973 55.762 54.840 -0.085 0.000 0.825 188 L CB -0.389 41.619 42.059 -0.085 0.000 0.937 188 L HN 0.178 nan 8.230 nan 0.000 0.450 189 R N 0.129 120.605 120.500 -0.040 0.000 2.240 189 R HA 0.136 4.473 4.340 -0.005 0.000 0.203 189 R C 1.689 177.977 176.300 -0.020 0.000 1.011 189 R CA 0.756 56.841 56.100 -0.026 0.000 1.007 189 R CB -0.117 30.172 30.300 -0.018 0.000 0.911 189 R HN 0.441 nan 8.270 nan 0.000 0.468 190 R N -0.257 120.232 120.500 -0.018 0.000 2.404 190 R HA 0.222 4.559 4.340 -0.005 0.000 0.237 190 R C -0.497 175.798 176.300 -0.008 0.000 0.907 190 R CA 0.072 56.169 56.100 -0.005 0.000 1.063 190 R CB 1.436 31.745 30.300 0.015 0.000 1.134 190 R HN -0.099 nan 8.270 nan 0.000 0.529 191 V N 1.965 121.863 119.914 -0.028 0.000 2.525 191 V HA 0.155 4.272 4.120 -0.005 0.000 0.299 191 V C -0.687 175.375 176.094 -0.053 0.000 1.034 191 V CA -1.267 61.012 62.300 -0.036 0.000 0.863 191 V CB 1.780 33.574 31.823 -0.048 0.000 0.999 191 V HN 0.108 nan 8.190 nan 0.000 0.423 192 N N 4.371 123.042 118.700 -0.047 0.000 2.438 192 N HA 0.216 4.952 4.740 -0.005 0.000 0.267 192 N C 0.049 175.522 175.510 -0.061 0.000 1.222 192 N CA 0.221 53.242 53.050 -0.049 0.000 0.930 192 N CB 0.848 39.310 38.487 -0.042 0.000 1.083 192 N HN 0.693 nan 8.380 nan 0.000 0.476 193 L N 1.667 122.850 121.223 -0.065 0.000 3.066 193 L HA 0.231 4.568 4.340 -0.005 0.000 0.265 193 L C 0.163 176.999 176.870 -0.058 0.000 1.232 193 L CA -0.472 54.324 54.840 -0.073 0.000 1.031 193 L CB 0.012 42.016 42.059 -0.092 0.000 1.379 193 L HN 0.389 nan 8.230 nan 0.000 0.563 194 D N 1.218 121.590 120.400 -0.047 0.000 2.472 194 D HA 0.221 4.857 4.640 -0.005 0.000 0.248 194 D C 1.387 177.665 176.300 -0.037 0.000 1.174 194 D CA 1.668 55.645 54.000 -0.039 0.000 0.883 194 D CB 0.864 41.645 40.800 -0.033 0.000 1.149 194 D HN 0.361 nan 8.370 nan 0.000 0.488 195 G N 2.444 111.223 108.800 -0.034 0.000 2.184 195 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.264 195 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.264 195 G C 0.467 175.346 174.900 -0.034 0.000 0.975 195 G CA 0.262 45.343 45.100 -0.031 0.000 0.642 195 G HN 0.602 nan 8.290 nan 0.000 0.536 196 V N 1.012 120.901 119.914 -0.041 0.000 2.655 196 V HA 0.350 4.467 4.120 -0.005 0.000 0.300 196 V C 0.713 176.785 176.094 -0.038 0.000 1.044 196 V CA 0.477 62.751 62.300 -0.044 0.000 1.095 196 V CB 1.382 33.168 31.823 -0.062 0.000 0.952 196 V HN 0.487 nan 8.190 nan 0.000 0.485 197 Q N 4.886 124.669 119.800 -0.029 0.000 2.278 197 Q HA 0.728 5.065 4.340 -0.005 0.000 0.257 197 Q C -0.316 175.671 176.000 -0.023 0.000 0.928 197 Q CA -0.094 55.695 55.803 -0.023 0.000 0.932 197 Q CB 1.706 30.435 28.738 -0.015 0.000 1.221 197 Q HN 0.762 nan 8.270 nan 0.000 0.434 198 I N -1.817 118.738 120.570 -0.026 0.000 3.145 198 I HA 0.602 4.769 4.170 -0.005 0.000 0.313 198 I C -0.955 175.150 176.117 -0.020 0.000 1.122 198 I CA -1.371 59.913 61.300 -0.026 0.000 0.987 198 I CB 2.415 40.389 38.000 -0.042 0.000 1.236 198 I HN 0.367 nan 8.210 nan 0.000 0.453 199 N N 1.045 119.735 118.700 -0.017 0.000 2.482 199 N HA 0.241 4.978 4.740 -0.005 0.000 0.279 199 N C 0.213 175.712 175.510 -0.017 0.000 1.182 199 N CA -0.713 52.328 53.050 -0.014 0.000 0.969 199 N CB 1.187 39.669 38.487 -0.009 0.000 1.201 199 N HN 0.628 nan 8.380 nan 0.000 0.523 200 E N 0.205 120.396 120.200 -0.014 0.000 2.160 200 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 200 E C 0.582 177.172 176.600 -0.016 0.000 0.991 200 E CA 1.280 57.671 56.400 -0.015 0.000 0.810 200 E CB -0.108 29.585 29.700 -0.010 0.000 0.742 200 E HN 0.647 nan 8.360 nan 0.000 0.466 201 D N 0.264 120.655 120.400 -0.014 0.000 2.371 201 D HA -0.150 4.487 4.640 -0.005 0.000 0.221 201 D C 1.300 177.588 176.300 -0.020 0.000 0.986 201 D CA 0.685 54.676 54.000 -0.015 0.000 0.899 201 D CB -0.166 40.628 40.800 -0.010 0.000 0.902 201 D HN 0.220 nan 8.370 nan 0.000 0.530 202 Q N -0.452 119.333 119.800 -0.025 0.000 2.356 202 Q HA 0.113 4.450 4.340 -0.005 0.000 0.205 202 Q C 1.817 177.788 176.000 -0.048 0.000 0.901 202 Q CA 0.013 55.794 55.803 -0.036 0.000 0.938 202 Q CB 0.284 28.998 28.738 -0.039 0.000 1.081 202 Q HN 0.394 nan 8.270 nan 0.000 0.517 203 Q N 0.877 120.653 119.800 -0.040 0.000 2.016 203 Q HA -0.233 4.104 4.340 -0.005 0.000 0.200 203 Q C 2.012 177.985 176.000 -0.045 0.000 0.978 203 Q CA 1.406 57.183 55.803 -0.043 0.000 0.833 203 Q CB -0.048 28.671 28.738 -0.032 0.000 0.895 203 Q HN 0.358 nan 8.270 nan 0.000 0.427 204 Q N 0.418 120.194 119.800 -0.039 0.000 2.077 204 Q HA -0.224 4.113 4.340 -0.005 0.000 0.206 204 Q C 1.997 177.968 176.000 -0.049 0.000 0.989 204 Q CA 1.681 57.459 55.803 -0.042 0.000 0.853 204 Q CB -0.194 28.518 28.738 -0.042 0.000 0.907 204 Q HN 0.391 nan 8.270 nan 0.000 0.418 205 A N 0.372 123.162 122.820 -0.050 0.000 1.933 205 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 205 A C 2.028 179.572 177.584 -0.067 0.000 1.175 205 A CA 1.179 53.184 52.037 -0.052 0.000 0.628 205 A CB -0.620 18.352 19.000 -0.047 0.000 0.814 205 A HN 0.460 nan 8.150 nan 0.000 0.444 206 L N -0.841 120.333 121.223 -0.081 0.000 2.046 206 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 206 L C 2.502 179.329 176.870 -0.073 0.000 1.077 206 L CA 1.079 55.860 54.840 -0.098 0.000 0.747 206 L CB -0.482 41.510 42.059 -0.111 0.000 0.896 206 L HN 0.359 nan 8.230 nan 0.000 0.432 207 L N -0.813 120.376 121.223 -0.057 0.000 2.109 207 L HA -0.141 4.196 4.340 -0.005 0.000 0.207 207 L C 2.442 179.289 176.870 -0.038 0.000 1.086 207 L CA 0.995 55.809 54.840 -0.042 0.000 0.760 207 L CB -0.398 41.641 42.059 -0.033 0.000 0.910 207 L HN 0.240 nan 8.230 nan 0.000 0.437 208 E N -0.290 119.884 120.200 -0.042 0.000 2.150 208 E HA -0.277 4.070 4.350 -0.005 0.000 0.193 208 E C 2.085 178.666 176.600 -0.032 0.000 0.985 208 E CA 0.814 57.191 56.400 -0.039 0.000 0.814 208 E CB 0.035 29.707 29.700 -0.046 0.000 0.752 208 E HN 0.310 nan 8.360 nan 0.000 0.466 209 Q N 1.084 120.862 119.800 -0.038 0.000 2.124 209 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 209 Q C 1.860 177.845 176.000 -0.025 0.000 0.977 209 Q CA 1.342 57.125 55.803 -0.032 0.000 0.850 209 Q CB -0.122 28.587 28.738 -0.049 0.000 0.901 209 Q HN 0.525 nan 8.270 nan 0.000 0.429 210 I N -4.894 115.659 120.570 -0.028 0.000 3.861 210 I HA 0.498 4.665 4.170 -0.005 0.000 0.329 210 I C 0.946 177.055 176.117 -0.013 0.000 1.321 210 I CA 0.548 61.836 61.300 -0.021 0.000 1.126 210 I CB 0.138 38.123 38.000 -0.025 0.000 1.018 210 I HN 0.212 nan 8.210 nan 0.000 0.407 211 G N 1.326 110.118 108.800 -0.013 0.000 2.201 211 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.212 211 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.212 211 G C -0.062 174.835 174.900 -0.004 0.000 0.994 211 G CA -0.243 44.853 45.100 -0.007 0.000 0.644 211 G HN 0.281 nan 8.290 nan 0.000 0.508 212 L N 1.103 122.322 121.223 -0.007 0.000 2.467 212 L HA 0.540 4.877 4.340 -0.005 0.000 0.270 212 L C 0.895 177.758 176.870 -0.010 0.000 1.205 212 L CA 0.173 55.014 54.840 0.002 0.000 0.828 212 L CB 0.731 42.791 42.059 0.002 0.000 1.101 212 L HN 0.176 nan 8.230 nan 0.000 0.479 213 I N 2.612 123.188 120.570 0.010 0.000 2.355 213 I HA 0.306 4.473 4.170 -0.005 0.000 0.288 213 I C -0.803 175.290 176.117 -0.041 0.000 0.999 213 I CA -0.659 60.615 61.300 -0.043 0.000 1.163 213 I CB 1.455 39.465 38.000 0.015 0.000 1.316 213 I HN 0.143 nan 8.210 nan 0.000 0.454 214 V N 6.872 126.692 119.914 -0.156 0.000 2.394 214 V HA 0.409 4.526 4.120 -0.005 0.000 0.282 214 V C -0.252 175.694 176.094 -0.247 0.000 1.031 214 V CA -0.418 61.831 62.300 -0.084 0.000 0.881 214 V CB 1.104 32.894 31.823 -0.056 0.000 0.982 214 V HN 0.368 nan 8.190 nan 0.000 0.451 215 F N 3.784 123.730 119.950 -0.007 0.000 2.483 215 F HA 0.700 5.225 4.527 -0.003 0.000 0.329 215 F C -0.961 174.836 175.800 -0.006 0.000 1.064 215 F CA -1.900 56.097 58.000 -0.005 0.000 0.986 215 F CB 0.290 39.287 39.000 -0.005 0.000 1.218 215 F HN 0.387 nan 8.300 nan 0.000 0.484 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.160 63.100 0.099 0.000 0.800 216 P CB 0.000 31.748 31.700 0.079 0.000 0.726