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 1j30_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLKGTKTAEN LKQGFIGESM ANRRYLYFAK RADEEGYPEI AGLLRSIAEG DATA SEQUENCE ETAHAFGHLD FIRQGGLTDP ATDKPIGTLE QMIESAIAGE TYEWTQMYPG DATA SEQUENCE FAKVAREEGF PEVAEWFETL ARAEKSHAEK FQNVLKQ 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.011 0.000 2.045 3 D CA 0.000 54.008 54.000 0.013 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 L N 0.437 121.667 121.223 0.012 0.000 2.607 4 L HA 0.194 4.534 4.340 0.001 0.000 0.228 4 L C 1.380 178.248 176.870 -0.004 0.000 1.123 4 L CA -0.311 54.531 54.840 0.004 0.000 0.890 4 L CB -0.085 41.980 42.059 0.010 0.000 1.103 4 L HN 0.289 nan 8.230 nan 0.000 0.468 5 K N 0.934 121.331 120.400 -0.005 0.000 2.524 5 K HA 0.082 4.402 4.320 0.001 0.000 0.279 5 K C 1.262 177.855 176.600 -0.012 0.000 0.993 5 K CA 1.061 57.342 56.287 -0.010 0.000 1.030 5 K CB 0.271 32.764 32.500 -0.010 0.000 0.891 5 K HN 0.219 nan 8.250 nan 0.000 0.488 6 G N 2.302 111.093 108.800 -0.015 0.000 2.184 6 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 6 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 6 G C 0.193 175.084 174.900 -0.016 0.000 0.975 6 G CA 0.809 45.900 45.100 -0.015 0.000 0.642 6 G HN 0.851 nan 8.290 nan 0.000 0.536 7 T N -2.546 111.998 114.554 -0.017 0.000 2.902 7 T HA 0.657 5.008 4.350 0.001 0.000 0.280 7 T C 1.285 175.971 174.700 -0.023 0.000 0.992 7 T CA 0.111 62.199 62.100 -0.019 0.000 1.015 7 T CB 1.658 70.514 68.868 -0.021 0.000 1.044 7 T HN 0.068 nan 8.240 nan 0.000 0.520 8 K N 0.303 120.688 120.400 -0.025 0.000 2.217 8 K HA -0.039 4.281 4.320 0.001 0.000 0.202 8 K C 2.338 178.917 176.600 -0.035 0.000 1.051 8 K CA 1.017 57.288 56.287 -0.027 0.000 0.952 8 K CB -0.542 31.942 32.500 -0.026 0.000 0.736 8 K HN 0.643 nan 8.250 nan 0.000 0.453 9 T N 1.580 116.110 114.554 -0.040 0.000 2.788 9 T HA -0.144 4.206 4.350 0.001 0.000 0.268 9 T C 2.008 176.678 174.700 -0.051 0.000 1.044 9 T CA 1.380 63.447 62.100 -0.054 0.000 1.139 9 T CB -0.186 68.645 68.868 -0.062 0.000 0.867 9 T HN 0.315 nan 8.240 nan 0.000 0.454 10 A N 1.541 124.340 122.820 -0.036 0.000 1.883 10 A HA -0.180 4.140 4.320 0.001 0.000 0.217 10 A C 2.207 179.772 177.584 -0.031 0.000 1.186 10 A CA 2.146 54.167 52.037 -0.027 0.000 0.624 10 A CB -0.658 18.330 19.000 -0.020 0.000 0.822 10 A HN 0.487 nan 8.150 nan 0.000 0.444 11 E N 0.567 120.748 120.200 -0.031 0.000 2.106 11 E HA -0.157 4.193 4.350 0.001 0.000 0.192 11 E C 1.687 178.263 176.600 -0.039 0.000 0.984 11 E CA 1.627 58.010 56.400 -0.029 0.000 0.806 11 E CB -0.286 29.399 29.700 -0.025 0.000 0.750 11 E HN 0.576 nan 8.360 nan 0.000 0.458 12 N N 0.038 118.706 118.700 -0.053 0.000 2.244 12 N HA -0.096 4.644 4.740 0.001 0.000 0.183 12 N C 1.791 177.225 175.510 -0.125 0.000 1.016 12 N CA 0.848 53.853 53.050 -0.075 0.000 0.866 12 N CB -0.215 38.228 38.487 -0.073 0.000 0.980 12 N HN 0.253 nan 8.380 nan 0.000 0.430 13 L N 1.040 122.191 121.223 -0.120 0.000 2.093 13 L HA -0.122 4.218 4.340 0.001 0.000 0.208 13 L C 2.475 179.274 176.870 -0.118 0.000 1.085 13 L CA 1.096 55.835 54.840 -0.169 0.000 0.755 13 L CB -0.251 41.778 42.059 -0.050 0.000 0.904 13 L HN 0.178 nan 8.230 nan 0.000 0.435 14 K N -0.522 119.857 120.400 -0.035 0.000 2.025 14 K HA -0.201 4.120 4.320 0.001 0.000 0.207 14 K C 2.201 178.841 176.600 0.066 0.000 1.049 14 K CA 1.159 57.471 56.287 0.041 0.000 0.933 14 K CB 0.082 32.596 32.500 0.022 0.000 0.714 14 K HN 0.186 nan 8.250 nan 0.000 0.438 15 Q N -0.128 119.669 119.800 -0.005 0.000 2.119 15 Q HA -0.074 4.267 4.340 0.001 0.000 0.201 15 Q C 2.166 178.147 176.000 -0.031 0.000 0.972 15 Q CA 1.653 57.451 55.803 -0.009 0.000 0.847 15 Q CB -0.506 28.217 28.738 -0.024 0.000 0.903 15 Q HN 0.553 nan 8.270 nan 0.000 0.433 16 G N 0.061 108.783 108.800 -0.129 0.000 2.418 16 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 16 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 16 G C 1.312 176.217 174.900 0.009 0.000 1.158 16 G CA 0.539 45.523 45.100 -0.195 0.000 0.771 16 G HN 0.365 nan 8.290 nan 0.000 0.545 17 F N 1.548 121.446 119.950 -0.087 0.000 2.134 17 F HA 0.004 4.531 4.527 0.000 0.000 0.299 17 F C 2.431 178.290 175.800 0.097 0.000 1.097 17 F CA 1.066 59.154 58.000 0.147 0.000 1.264 17 F CB -0.204 38.863 39.000 0.111 0.000 1.001 17 F HN 0.108 nan 8.300 nan 0.000 0.479 18 I N 0.258 120.784 120.570 -0.073 0.000 2.163 18 I HA -0.257 3.914 4.170 0.001 0.000 0.243 18 I C 2.787 178.795 176.117 -0.182 0.000 1.085 18 I CA 1.527 62.726 61.300 -0.167 0.000 1.347 18 I CB -1.443 36.550 38.000 -0.011 0.000 1.044 18 I HN 0.312 nan 8.210 nan 0.000 0.408 19 G N 0.393 109.139 108.800 -0.091 0.000 2.418 19 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 19 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 19 G C 1.549 176.385 174.900 -0.106 0.000 1.158 19 G CA 0.507 45.562 45.100 -0.074 0.000 0.771 19 G HN 0.302 nan 8.290 nan 0.000 0.545 20 E N 0.989 121.146 120.200 -0.072 0.000 2.106 20 E HA -0.062 4.289 4.350 0.001 0.000 0.192 20 E C 2.901 179.368 176.600 -0.222 0.000 0.984 20 E CA 0.938 57.291 56.400 -0.079 0.000 0.806 20 E CB -0.364 29.371 29.700 0.060 0.000 0.750 20 E HN 0.348 nan 8.360 nan 0.000 0.458 21 S N 0.906 116.391 115.700 -0.359 0.000 2.356 21 S HA -0.094 4.377 4.470 0.001 0.000 0.223 21 S C 2.042 176.482 174.600 -0.267 0.000 1.032 21 S CA 1.079 59.049 58.200 -0.383 0.000 1.005 21 S CB -0.151 62.697 63.200 -0.587 0.000 0.867 21 S HN 0.241 nan 8.310 nan 0.000 0.449 22 M N 0.941 120.394 119.600 -0.244 0.000 2.159 22 M HA -0.089 4.391 4.480 0.001 0.000 0.263 22 M C 2.500 178.605 176.300 -0.325 0.000 1.063 22 M CA 1.307 56.474 55.300 -0.222 0.000 1.110 22 M CB -0.598 31.903 32.600 -0.165 0.000 1.374 22 M HN 0.406 nan 8.290 nan 0.000 0.411 23 A N 0.837 123.427 122.820 -0.384 0.000 1.902 23 A HA -0.210 4.110 4.320 0.001 0.000 0.217 23 A C 1.964 179.065 177.584 -0.804 0.000 1.181 23 A CA 2.041 53.655 52.037 -0.705 0.000 0.623 23 A CB -1.072 17.605 19.000 -0.538 0.000 0.818 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 N N -0.520 117.923 118.700 -0.428 0.000 2.120 24 N HA -0.191 4.549 4.740 0.001 0.000 0.188 24 N C 1.899 177.273 175.510 -0.226 0.000 1.024 24 N CA 1.486 54.372 53.050 -0.273 0.000 0.852 24 N CB -0.178 38.194 38.487 -0.192 0.000 1.003 24 N HN 0.285 nan 8.380 nan 0.000 0.424 25 R N 0.963 121.328 120.500 -0.225 0.000 2.081 25 R HA 0.058 4.399 4.340 0.001 0.000 0.235 25 R C 2.488 178.648 176.300 -0.233 0.000 1.131 25 R CA 1.213 57.216 56.100 -0.161 0.000 0.960 25 R CB -0.410 29.811 30.300 -0.132 0.000 0.856 25 R HN 0.305 nan 8.270 nan 0.000 0.436 26 R N -0.996 119.252 120.500 -0.419 0.000 2.073 26 R HA -0.127 4.214 4.340 0.001 0.000 0.234 26 R C 2.235 178.039 176.300 -0.827 0.000 1.134 26 R CA 1.908 57.584 56.100 -0.707 0.000 0.952 26 R CB -0.464 29.394 30.300 -0.736 0.000 0.850 26 R HN 0.400 nan 8.270 nan 0.000 0.433 27 Y N 0.542 120.544 120.300 -0.496 0.000 2.293 27 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 27 Y C 2.274 178.113 175.900 -0.101 0.000 1.137 27 Y CA 0.228 58.178 58.100 -0.251 0.000 1.202 27 Y CB -0.090 38.318 38.460 -0.087 0.000 0.990 27 Y HN 0.044 nan 8.280 nan 0.000 0.537 28 L N -1.357 119.902 121.223 0.060 0.000 2.156 28 L HA -0.229 4.112 4.340 0.001 0.000 0.208 28 L C 2.325 179.258 176.870 0.104 0.000 1.095 28 L CA 1.185 56.070 54.840 0.075 0.000 0.770 28 L CB -0.577 41.511 42.059 0.048 0.000 0.914 28 L HN 0.286 nan 8.230 nan 0.000 0.439 29 Y N 0.262 120.526 120.300 -0.060 0.000 2.163 29 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 29 Y C 2.338 178.347 175.900 0.181 0.000 1.136 29 Y CA 1.521 59.628 58.100 0.011 0.000 1.147 29 Y CB -0.267 38.157 38.460 -0.059 0.000 0.987 29 Y HN -0.033 nan 8.280 nan 0.000 0.509 30 F N -0.309 119.760 119.950 0.198 0.000 2.171 30 F HA -0.248 4.280 4.527 0.000 0.000 0.300 30 F C 2.600 178.405 175.800 0.008 0.000 1.090 30 F CA 0.253 58.309 58.000 0.092 0.000 1.293 30 F CB -0.550 38.539 39.000 0.150 0.000 1.013 30 F HN 0.195 nan 8.300 nan 0.000 0.486 31 A N 0.624 123.575 122.820 0.218 0.000 1.978 31 A HA -0.222 4.098 4.320 0.001 0.000 0.220 31 A C 2.068 179.686 177.584 0.057 0.000 1.170 31 A CA 1.611 53.717 52.037 0.115 0.000 0.636 31 A CB -0.573 18.482 19.000 0.091 0.000 0.810 31 A HN 0.334 nan 8.150 nan 0.000 0.448 32 K N -0.958 119.447 120.400 0.008 0.000 2.147 32 K HA -0.155 4.165 4.320 0.001 0.000 0.205 32 K C 2.272 178.843 176.600 -0.049 0.000 1.049 32 K CA 1.406 57.666 56.287 -0.045 0.000 0.936 32 K CB -0.112 32.316 32.500 -0.120 0.000 0.722 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 R N 1.530 121.998 120.500 -0.052 0.000 2.073 33 R HA -0.007 4.333 4.340 0.001 0.000 0.229 33 R C 1.952 178.278 176.300 0.044 0.000 1.120 33 R CA 1.707 57.790 56.100 -0.028 0.000 0.967 33 R CB -0.750 29.530 30.300 -0.033 0.000 0.862 33 R HN 0.151 nan 8.270 nan 0.000 0.436 34 A N 0.686 123.552 122.820 0.077 0.000 1.933 34 A HA -0.140 4.180 4.320 0.001 0.000 0.218 34 A C 1.714 179.372 177.584 0.123 0.000 1.175 34 A CA 1.822 53.954 52.037 0.157 0.000 0.628 34 A CB -0.630 18.445 19.000 0.126 0.000 0.814 34 A HN 0.408 nan 8.150 nan 0.000 0.444 35 D N -0.458 119.978 120.400 0.059 0.000 2.092 35 D HA -0.199 4.442 4.640 0.001 0.000 0.193 35 D C 1.943 178.245 176.300 0.002 0.000 0.994 35 D CA 1.678 55.694 54.000 0.026 0.000 0.828 35 D CB -0.469 40.337 40.800 0.011 0.000 0.963 35 D HN 0.775 nan 8.370 nan 0.000 0.450 36 E N 0.920 121.119 120.200 -0.002 0.000 2.085 36 E HA -0.206 4.145 4.350 0.001 0.000 0.194 36 E C 1.372 177.955 176.600 -0.028 0.000 0.994 36 E CA 1.108 57.498 56.400 -0.017 0.000 0.801 36 E CB -0.003 29.685 29.700 -0.021 0.000 0.743 36 E HN 0.320 nan 8.360 nan 0.000 0.453 37 E N -0.776 119.421 120.200 -0.004 0.000 2.481 37 E HA 0.062 4.412 4.350 0.001 0.000 0.195 37 E C 0.645 177.082 176.600 -0.272 0.000 1.047 37 E CA 0.342 56.711 56.400 -0.053 0.000 0.867 37 E CB 0.438 30.209 29.700 0.117 0.000 0.858 37 E HN 0.495 nan 8.360 nan 0.000 0.513 38 G N 1.355 110.023 108.800 -0.221 0.000 2.207 38 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 38 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 38 G C -0.521 174.123 174.900 -0.425 0.000 1.053 38 G CA -0.404 44.514 45.100 -0.304 0.000 0.764 38 G HN 0.220 nan 8.290 nan 0.000 0.495 39 Y N -0.062 120.230 120.300 -0.015 0.000 2.836 39 Y HA 0.348 4.898 4.550 0.001 0.000 0.359 39 Y C -0.730 175.163 175.900 -0.011 0.000 1.060 39 Y CA -2.010 56.081 58.100 -0.014 0.000 1.161 39 Y CB 1.174 39.624 38.460 -0.017 0.000 1.225 39 Y HN 0.140 nan 8.280 nan 0.000 0.621 40 P HA -0.191 nan 4.420 nan 0.000 0.216 40 P C 0.938 178.272 177.300 0.056 0.000 1.150 40 P CA 1.590 64.722 63.100 0.052 0.000 0.837 40 P CB 0.698 32.411 31.700 0.021 0.000 0.786 41 E N -0.027 120.213 120.200 0.065 0.000 2.072 41 E HA -0.063 4.287 4.350 0.001 0.000 0.191 41 E C 2.354 178.977 176.600 0.038 0.000 0.985 41 E CA 0.774 57.201 56.400 0.045 0.000 0.801 41 E CB -0.655 29.070 29.700 0.043 0.000 0.750 41 E HN 0.384 nan 8.360 nan 0.000 0.452 42 I N 1.065 121.669 120.570 0.058 0.000 2.252 42 I HA -0.214 3.957 4.170 0.001 0.000 0.245 42 I C 2.476 178.610 176.117 0.028 0.000 1.102 42 I CA 0.906 62.217 61.300 0.018 0.000 1.385 42 I CB -0.313 37.676 38.000 -0.019 0.000 1.064 42 I HN -0.013 nan 8.210 nan 0.000 0.414 43 A N 1.006 123.862 122.820 0.060 0.000 1.902 43 A HA -0.132 4.189 4.320 0.001 0.000 0.217 43 A C 2.440 180.046 177.584 0.036 0.000 1.181 43 A CA 1.917 53.987 52.037 0.055 0.000 0.623 43 A CB -1.434 17.602 19.000 0.061 0.000 0.818 43 A HN 0.449 nan 8.150 nan 0.000 0.443 44 G N -0.219 108.599 108.800 0.029 0.000 2.418 44 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 44 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 44 G C 1.498 176.403 174.900 0.008 0.000 1.158 44 G CA 1.247 46.358 45.100 0.019 0.000 0.771 44 G HN 0.509 nan 8.290 nan 0.000 0.545 45 L N 0.323 121.546 121.223 -0.001 0.000 2.046 45 L HA 0.110 4.451 4.340 0.001 0.000 0.208 45 L C 2.688 179.536 176.870 -0.036 0.000 1.077 45 L CA 1.358 56.185 54.840 -0.021 0.000 0.747 45 L CB -0.455 41.584 42.059 -0.033 0.000 0.896 45 L HN 0.209 nan 8.230 nan 0.000 0.432 46 L N -0.820 120.385 121.223 -0.030 0.000 2.046 46 L HA -0.215 4.125 4.340 0.001 0.000 0.208 46 L C 2.805 179.689 176.870 0.023 0.000 1.077 46 L CA 1.424 56.243 54.840 -0.035 0.000 0.747 46 L CB -0.426 41.652 42.059 0.031 0.000 0.896 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 R N -1.222 119.297 120.500 0.031 0.000 2.096 47 R HA -0.147 4.194 4.340 0.001 0.000 0.235 47 R C 2.577 178.887 176.300 0.018 0.000 1.127 47 R CA 1.502 57.623 56.100 0.035 0.000 0.968 47 R CB -0.366 29.951 30.300 0.028 0.000 0.861 47 R HN 0.238 nan 8.270 nan 0.000 0.440 48 S N 0.689 116.392 115.700 0.004 0.000 2.371 48 S HA -0.024 4.446 4.470 0.001 0.000 0.224 48 S C 1.921 176.513 174.600 -0.014 0.000 1.029 48 S CA 0.752 58.947 58.200 -0.008 0.000 0.978 48 S CB -0.026 63.168 63.200 -0.010 0.000 0.833 48 S HN 0.188 nan 8.310 nan 0.000 0.466 49 I N 1.635 122.198 120.570 -0.012 0.000 2.361 49 I HA -0.152 4.019 4.170 0.001 0.000 0.251 49 I C 2.700 178.853 176.117 0.059 0.000 1.133 49 I CA 0.989 62.288 61.300 -0.002 0.000 1.413 49 I CB -0.479 37.487 38.000 -0.056 0.000 1.073 49 I HN 0.357 nan 8.210 nan 0.000 0.424 50 A N 0.461 123.343 122.820 0.103 0.000 1.940 50 A HA -0.201 4.120 4.320 0.001 0.000 0.219 50 A C 2.209 179.767 177.584 -0.043 0.000 1.176 50 A CA 1.465 53.557 52.037 0.092 0.000 0.631 50 A CB -0.383 18.668 19.000 0.086 0.000 0.814 50 A HN 0.350 nan 8.150 nan 0.000 0.446 51 E N -0.405 119.763 120.200 -0.054 0.000 2.110 51 E HA -0.130 4.220 4.350 0.001 0.000 0.193 51 E C 2.171 178.670 176.600 -0.168 0.000 0.988 51 E CA 1.088 57.428 56.400 -0.100 0.000 0.804 51 E CB -0.674 28.990 29.700 -0.060 0.000 0.745 51 E HN 0.598 nan 8.360 nan 0.000 0.458 52 G N 1.928 110.624 108.800 -0.173 0.000 2.418 52 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 52 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 52 G C 1.398 175.957 174.900 -0.568 0.000 1.158 52 G CA 0.468 45.373 45.100 -0.324 0.000 0.771 52 G HN 0.161 nan 8.290 nan 0.000 0.545 53 E N 0.588 120.581 120.200 -0.345 0.000 2.204 53 E HA -0.066 4.284 4.350 0.001 0.000 0.194 53 E C 2.624 179.055 176.600 -0.282 0.000 0.989 53 E CA 1.087 57.319 56.400 -0.280 0.000 0.824 53 E CB -0.756 28.858 29.700 -0.143 0.000 0.756 53 E HN 0.332 nan 8.360 nan 0.000 0.477 54 T N 1.333 115.687 114.554 -0.334 0.000 2.737 54 T HA -0.072 4.279 4.350 0.001 0.000 0.265 54 T C 1.986 176.331 174.700 -0.592 0.000 1.038 54 T CA 1.471 63.253 62.100 -0.530 0.000 1.144 54 T CB -0.197 68.361 68.868 -0.517 0.000 0.866 54 T HN 0.297 nan 8.240 nan 0.000 0.434 55 A N 1.113 123.719 122.820 -0.356 0.000 1.940 55 A HA -0.187 4.134 4.320 0.001 0.000 0.219 55 A C 1.917 179.492 177.584 -0.014 0.000 1.176 55 A CA 1.754 53.698 52.037 -0.154 0.000 0.631 55 A CB -0.934 18.007 19.000 -0.098 0.000 0.814 55 A HN 0.710 nan 8.150 nan 0.000 0.446 56 H N -0.868 118.119 119.070 -0.138 0.000 2.326 56 H HA -0.013 4.543 4.556 0.001 0.000 0.301 56 H C 2.602 177.788 175.328 -0.237 0.000 1.081 56 H CA 0.706 56.634 56.048 -0.200 0.000 1.334 56 H CB -0.017 29.649 29.762 -0.160 0.000 1.385 56 H HN 0.567 nan 8.280 nan 0.000 0.504 57 A N 1.179 124.028 122.820 0.049 0.000 1.883 57 A HA -0.173 4.147 4.320 0.001 0.000 0.217 57 A C 2.183 180.064 177.584 0.495 0.000 1.186 57 A CA 1.319 53.522 52.037 0.276 0.000 0.624 57 A CB -1.130 17.939 19.000 0.115 0.000 0.822 57 A HN 0.398 nan 8.150 nan 0.000 0.444 58 F N -0.075 119.983 119.950 0.179 0.000 2.171 58 F HA -0.134 4.393 4.527 0.000 0.000 0.300 58 F C 2.694 178.544 175.800 0.082 0.000 1.090 58 F CA 0.233 58.308 58.000 0.125 0.000 1.293 58 F CB -0.393 38.648 39.000 0.067 0.000 1.013 58 F HN 0.402 nan 8.300 nan 0.000 0.486 59 G N -0.457 108.494 108.800 0.251 0.000 2.418 59 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 59 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 59 G C 1.257 176.324 174.900 0.278 0.000 1.158 59 G CA 0.685 45.879 45.100 0.157 0.000 0.771 59 G HN 0.303 nan 8.290 nan 0.000 0.545 60 H N 0.440 119.708 119.070 0.330 0.000 2.353 60 H HA 0.050 4.606 4.556 0.001 0.000 0.300 60 H C 2.726 178.177 175.328 0.205 0.000 1.090 60 H CA 0.883 57.122 56.048 0.317 0.000 1.327 60 H CB -0.488 29.471 29.762 0.328 0.000 1.383 60 H HN 0.260 nan 8.280 nan 0.000 0.508 61 L N 0.284 121.661 121.223 0.257 0.000 2.093 61 L HA -0.161 4.180 4.340 0.001 0.000 0.208 61 L C 2.148 179.025 176.870 0.012 0.000 1.085 61 L CA 0.978 55.831 54.840 0.022 0.000 0.755 61 L CB -0.245 41.782 42.059 -0.055 0.000 0.904 61 L HN 0.122 nan 8.230 nan 0.000 0.435 62 D N 0.059 120.467 120.400 0.013 0.000 2.097 62 D HA -0.184 4.456 4.640 0.001 0.000 0.195 62 D C 2.112 178.341 176.300 -0.119 0.000 0.989 62 D CA 1.490 55.421 54.000 -0.115 0.000 0.827 62 D CB -0.231 40.432 40.800 -0.229 0.000 0.966 62 D HN 0.199 nan 8.370 nan 0.000 0.456 63 F N 0.576 120.556 119.950 0.050 0.000 2.171 63 F HA -0.067 4.460 4.527 0.001 0.000 0.300 63 F C 2.430 178.237 175.800 0.013 0.000 1.090 63 F CA 0.418 58.442 58.000 0.040 0.000 1.293 63 F CB -0.156 38.886 39.000 0.071 0.000 1.013 63 F HN -0.062 nan 8.300 nan 0.000 0.486 64 I N -0.241 120.436 120.570 0.178 0.000 2.142 64 I HA -0.313 3.857 4.170 0.001 0.000 0.240 64 I C 2.672 178.799 176.117 0.018 0.000 1.078 64 I CA 1.364 62.703 61.300 0.066 0.000 1.343 64 I CB -0.411 37.586 38.000 -0.005 0.000 1.046 64 I HN 0.029 nan 8.210 nan 0.000 0.405 65 R N 0.871 121.362 120.500 -0.015 0.000 2.081 65 R HA -0.209 4.131 4.340 0.001 0.000 0.235 65 R C 2.228 178.514 176.300 -0.023 0.000 1.131 65 R CA 1.652 57.728 56.100 -0.039 0.000 0.960 65 R CB -0.106 30.154 30.300 -0.067 0.000 0.856 65 R HN 0.448 nan 8.270 nan 0.000 0.436 66 Q N -1.180 118.612 119.800 -0.014 0.000 2.297 66 Q HA -0.004 4.336 4.340 0.001 0.000 0.204 66 Q C 1.661 177.680 176.000 0.032 0.000 0.962 66 Q CA 1.058 56.858 55.803 -0.006 0.000 0.879 66 Q CB 0.242 28.960 28.738 -0.032 0.000 0.947 66 Q HN 0.486 nan 8.270 nan 0.000 0.462 67 G N -0.276 108.560 108.800 0.060 0.000 3.088 67 G HA2 0.251 4.211 3.960 0.001 0.000 0.212 67 G HA3 0.251 4.211 3.960 0.001 0.000 0.212 67 G C 0.842 175.758 174.900 0.026 0.000 1.173 67 G CA 0.197 45.334 45.100 0.061 0.000 0.779 67 G HN 0.422 nan 8.290 nan 0.000 0.540 68 G N -0.450 108.356 108.800 0.010 0.000 2.143 68 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 68 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 68 G C 0.385 175.279 174.900 -0.011 0.000 0.991 68 G CA 0.409 45.507 45.100 -0.005 0.000 0.689 68 G HN 0.479 nan 8.290 nan 0.000 0.522 69 L N 0.245 121.462 121.223 -0.011 0.000 2.448 69 L HA 0.732 5.072 4.340 0.001 0.000 0.258 69 L C 1.424 178.272 176.870 -0.038 0.000 1.104 69 L CA -0.301 54.526 54.840 -0.021 0.000 0.800 69 L CB 0.915 42.965 42.059 -0.014 0.000 1.241 69 L HN 0.364 nan 8.230 nan 0.000 0.472 70 T N -3.925 110.602 114.554 -0.046 0.000 2.937 70 T HA 0.207 4.558 4.350 0.001 0.000 0.283 70 T C -0.338 174.313 174.700 -0.082 0.000 1.012 70 T CA -0.872 61.193 62.100 -0.060 0.000 0.997 70 T CB 1.470 70.306 68.868 -0.053 0.000 1.136 70 T HN 0.445 nan 8.240 nan 0.000 0.551 71 D N 1.373 121.718 120.400 -0.092 0.000 2.434 71 D HA 0.141 4.782 4.640 0.001 0.000 0.252 71 D C -1.470 174.774 176.300 -0.093 0.000 1.185 71 D CA -1.787 52.142 54.000 -0.119 0.000 0.886 71 D CB 1.200 41.941 40.800 -0.098 0.000 1.148 71 D HN 0.171 nan 8.370 nan 0.000 0.483 72 P HA -0.132 nan 4.420 nan 0.000 0.217 72 P C 0.652 177.974 177.300 0.038 0.000 1.148 72 P CA 1.464 64.557 63.100 -0.013 0.000 0.828 72 P CB 0.278 32.013 31.700 0.059 0.000 0.783 73 A N -1.359 121.488 122.820 0.044 0.000 2.030 73 A HA 0.002 4.322 4.320 0.001 0.000 0.215 73 A C 1.894 179.472 177.584 -0.009 0.000 1.164 73 A CA 1.819 53.890 52.037 0.056 0.000 0.697 73 A CB -1.021 18.045 19.000 0.111 0.000 0.827 73 A HN 0.324 nan 8.150 nan 0.000 0.457 74 T N -5.762 108.771 114.554 -0.034 0.000 3.016 74 T HA 0.236 4.587 4.350 0.001 0.000 0.271 74 T C 0.293 174.949 174.700 -0.072 0.000 0.968 74 T CA 0.907 62.971 62.100 -0.061 0.000 0.891 74 T CB 0.194 69.035 68.868 -0.045 0.000 1.149 74 T HN 0.268 nan 8.240 nan 0.000 0.524 75 D N 1.045 121.407 120.400 -0.064 0.000 2.870 75 D HA -0.127 4.514 4.640 0.001 0.000 0.228 75 D C -0.593 175.671 176.300 -0.059 0.000 1.147 75 D CA 0.801 54.764 54.000 -0.062 0.000 0.757 75 D CB -0.825 39.935 40.800 -0.067 0.000 1.091 75 D HN 0.413 nan 8.370 nan 0.000 0.429 76 K N 0.485 120.849 120.400 -0.060 0.000 2.208 76 K HA 0.533 4.853 4.320 0.001 0.000 0.247 76 K C -2.380 174.184 176.600 -0.059 0.000 0.953 76 K CA -1.751 54.502 56.287 -0.056 0.000 0.837 76 K CB 1.377 33.844 32.500 -0.055 0.000 1.131 76 K HN 0.038 nan 8.250 nan 0.000 0.431 77 P HA 0.182 nan 4.420 nan 0.000 0.272 77 P C 0.141 177.402 177.300 -0.064 0.000 1.223 77 P CA -0.089 62.978 63.100 -0.054 0.000 0.784 77 P CB 0.389 32.063 31.700 -0.044 0.000 0.923 78 I N -1.755 118.773 120.570 -0.070 0.000 3.171 78 I HA 0.377 4.547 4.170 0.001 0.000 0.329 78 I C 1.168 177.240 176.117 -0.075 0.000 1.522 78 I CA -0.561 60.690 61.300 -0.081 0.000 0.948 78 I CB 0.326 38.265 38.000 -0.103 0.000 1.527 78 I HN 0.252 nan 8.210 nan 0.000 0.547 79 G N 1.856 110.619 108.800 -0.061 0.000 2.394 79 G HA2 -0.047 3.913 3.960 0.001 0.000 0.214 79 G HA3 -0.047 3.913 3.960 0.001 0.000 0.214 79 G C 0.834 175.701 174.900 -0.055 0.000 1.176 79 G CA 1.371 46.438 45.100 -0.055 0.000 0.786 79 G HN 0.546 nan 8.290 nan 0.000 0.533 80 T N -2.225 112.298 114.554 -0.051 0.000 2.952 80 T HA 0.473 4.824 4.350 0.001 0.000 0.286 80 T C 1.199 175.867 174.700 -0.053 0.000 1.024 80 T CA -0.621 61.451 62.100 -0.047 0.000 1.029 80 T CB 1.937 70.783 68.868 -0.037 0.000 1.094 80 T HN -0.042 nan 8.240 nan 0.000 0.515 81 L N 0.648 121.842 121.223 -0.048 0.000 2.079 81 L HA 0.029 4.369 4.340 0.001 0.000 0.210 81 L C 2.601 179.442 176.870 -0.048 0.000 1.081 81 L CA 2.068 56.878 54.840 -0.049 0.000 0.752 81 L CB -1.076 40.961 42.059 -0.037 0.000 0.896 81 L HN 0.993 nan 8.230 nan 0.000 0.433 82 E N -1.032 119.146 120.200 -0.037 0.000 2.058 82 E HA -0.286 4.064 4.350 0.001 0.000 0.194 82 E C 2.103 178.676 176.600 -0.044 0.000 0.997 82 E CA 1.608 57.989 56.400 -0.031 0.000 0.801 82 E CB -0.134 29.553 29.700 -0.022 0.000 0.746 82 E HN 0.681 nan 8.360 nan 0.000 0.450 83 Q N -0.351 119.420 119.800 -0.048 0.000 2.124 83 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 83 Q C 2.286 178.240 176.000 -0.077 0.000 0.977 83 Q CA 1.603 57.373 55.803 -0.056 0.000 0.850 83 Q CB -0.094 28.613 28.738 -0.053 0.000 0.901 83 Q HN 0.421 nan 8.270 nan 0.000 0.429 84 M N 0.005 119.552 119.600 -0.088 0.000 2.086 84 M HA -0.178 4.302 4.480 0.001 0.000 0.261 84 M C 1.987 178.189 176.300 -0.163 0.000 1.067 84 M CA 1.149 56.379 55.300 -0.118 0.000 1.116 84 M CB -0.212 32.320 32.600 -0.112 0.000 1.348 84 M HN 0.196 nan 8.290 nan 0.000 0.407 85 I N 0.457 120.938 120.570 -0.148 0.000 2.315 85 I HA -0.208 3.962 4.170 0.001 0.000 0.248 85 I C 2.114 178.126 176.117 -0.174 0.000 1.117 85 I CA 1.646 62.825 61.300 -0.202 0.000 1.404 85 I CB -1.300 36.649 38.000 -0.086 0.000 1.071 85 I HN 0.387 nan 8.210 nan 0.000 0.419 86 E N 0.201 120.342 120.200 -0.097 0.000 2.110 86 E HA -0.197 4.153 4.350 0.001 0.000 0.193 86 E C 2.318 178.873 176.600 -0.075 0.000 0.988 86 E CA 1.489 57.853 56.400 -0.060 0.000 0.804 86 E CB -0.085 29.592 29.700 -0.039 0.000 0.745 86 E HN 0.309 nan 8.360 nan 0.000 0.458 87 S N 0.262 115.901 115.700 -0.102 0.000 2.383 87 S HA -0.124 4.346 4.470 0.001 0.000 0.227 87 S C 2.072 176.604 174.600 -0.114 0.000 1.026 87 S CA 1.042 59.185 58.200 -0.094 0.000 0.981 87 S CB -0.089 63.052 63.200 -0.099 0.000 0.818 87 S HN 0.326 nan 8.310 nan 0.000 0.472 88 A N 1.454 124.135 122.820 -0.232 0.000 1.902 88 A HA 0.021 4.342 4.320 0.001 0.000 0.217 88 A C 2.106 179.597 177.584 -0.155 0.000 1.181 88 A CA 1.487 53.313 52.037 -0.352 0.000 0.623 88 A CB -0.774 17.624 19.000 -1.004 0.000 0.818 88 A HN 0.624 nan 8.150 nan 0.000 0.443 89 I N -0.254 120.256 120.570 -0.100 0.000 2.179 89 I HA -0.288 3.883 4.170 0.001 0.000 0.242 89 I C 2.997 179.184 176.117 0.117 0.000 1.088 89 I CA 1.064 62.424 61.300 0.101 0.000 1.357 89 I CB -0.389 37.671 38.000 0.099 0.000 1.051 89 I HN 0.362 nan 8.210 nan 0.000 0.409 90 A N 0.986 123.836 122.820 0.050 0.000 1.883 90 A HA -0.158 4.162 4.320 0.001 0.000 0.217 90 A C 2.441 180.075 177.584 0.083 0.000 1.186 90 A CA 2.072 54.138 52.037 0.048 0.000 0.624 90 A CB -1.502 17.500 19.000 0.002 0.000 0.822 90 A HN 0.469 nan 8.150 nan 0.000 0.444 91 G N -0.477 108.372 108.800 0.082 0.000 2.421 91 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 91 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 91 G C 1.383 176.402 174.900 0.197 0.000 1.171 91 G CA 0.971 46.151 45.100 0.135 0.000 0.775 91 G HN 0.506 nan 8.290 nan 0.000 0.543 92 E N 0.507 120.846 120.200 0.231 0.000 2.077 92 E HA -0.106 4.245 4.350 0.001 0.000 0.193 92 E C 2.745 179.553 176.600 0.346 0.000 0.989 92 E CA 1.476 58.071 56.400 0.324 0.000 0.800 92 E CB -0.823 29.134 29.700 0.429 0.000 0.746 92 E HN 0.344 nan 8.360 nan 0.000 0.452 93 T N 1.115 115.827 114.554 0.264 0.000 2.746 93 T HA -0.191 4.159 4.350 0.001 0.000 0.267 93 T C 1.721 176.262 174.700 -0.266 0.000 1.039 93 T CA 1.446 63.559 62.100 0.022 0.000 1.142 93 T CB -0.508 68.395 68.868 0.059 0.000 0.866 93 T HN 0.254 nan 8.240 nan 0.000 0.444 94 Y N 2.149 122.343 120.300 -0.176 0.000 2.181 94 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 94 Y C 2.159 177.906 175.900 -0.254 0.000 1.146 94 Y CA 1.314 59.281 58.100 -0.222 0.000 1.164 94 Y CB -0.446 37.922 38.460 -0.152 0.000 0.982 94 Y HN 0.302 nan 8.280 nan 0.000 0.515 95 E N -0.468 119.485 120.200 -0.411 0.000 2.072 95 E HA -0.203 4.147 4.350 0.001 0.000 0.191 95 E C 2.126 178.592 176.600 -0.223 0.000 0.985 95 E CA 1.470 57.586 56.400 -0.473 0.000 0.801 95 E CB -0.676 28.965 29.700 -0.098 0.000 0.750 95 E HN 0.829 nan 8.360 nan 0.000 0.452 96 W N 0.971 122.188 121.300 -0.138 0.000 2.640 96 W HA 0.033 4.694 4.660 0.001 0.000 0.268 96 W C 1.623 178.075 176.519 -0.110 0.000 1.263 96 W CA 1.417 58.710 57.345 -0.087 0.000 1.344 96 W CB -0.566 28.866 29.460 -0.046 0.000 1.093 96 W HN -0.027 nan 8.180 nan 0.000 0.603 97 T N -1.423 112.623 114.554 -0.847 0.000 3.035 97 T HA 0.044 4.394 4.350 0.001 0.000 0.259 97 T C 1.606 176.047 174.700 -0.432 0.000 1.078 97 T CA 1.400 63.010 62.100 -0.817 0.000 1.132 97 T CB 0.009 68.276 68.868 -1.002 0.000 0.900 97 T HN 0.298 nan 8.240 nan 0.000 0.480 98 Q N -0.898 118.622 119.800 -0.466 0.000 2.570 98 Q HA 0.427 4.767 4.340 0.001 0.000 0.222 98 Q C 2.178 177.853 176.000 -0.542 0.000 0.769 98 Q CA -0.101 55.462 55.803 -0.400 0.000 0.934 98 Q CB 0.003 28.570 28.738 -0.286 0.000 1.309 98 Q HN 0.265 nan 8.270 nan 0.000 0.565 99 M N 0.287 119.316 119.600 -0.951 0.000 2.084 99 M HA -0.196 4.284 4.480 0.001 0.000 0.259 99 M C 1.708 177.232 176.300 -1.294 0.000 1.072 99 M CA 1.905 56.455 55.300 -1.249 0.000 1.107 99 M CB -0.142 31.474 32.600 -1.640 0.000 1.299 99 M HN 0.253 nan 8.290 nan 0.000 0.413 100 Y N -0.668 119.147 120.300 -0.809 0.000 2.242 100 Y HA -0.149 4.401 4.550 0.001 0.000 0.291 100 Y C -0.653 175.079 175.900 -0.280 0.000 1.137 100 Y CA 1.132 58.895 58.100 -0.562 0.000 1.181 100 Y CB -1.569 36.713 38.460 -0.297 0.000 0.989 100 Y HN 0.342 nan 8.280 nan 0.000 0.527 101 P HA -0.133 nan 4.420 nan 0.000 0.217 101 P C 1.665 178.970 177.300 0.008 0.000 1.150 101 P CA 2.031 65.135 63.100 0.006 0.000 0.832 101 P CB -0.234 31.455 31.700 -0.018 0.000 0.787 102 G N -1.450 107.297 108.800 -0.088 0.000 2.402 102 G HA2 -0.217 3.743 3.960 0.001 0.000 0.216 102 G HA3 -0.217 3.743 3.960 0.001 0.000 0.216 102 G C 1.457 176.452 174.900 0.160 0.000 1.162 102 G CA 0.215 45.315 45.100 0.000 0.000 0.777 102 G HN 0.232 nan 8.290 nan 0.000 0.539 103 F N 1.378 121.226 119.950 -0.170 0.000 2.171 103 F HA -0.079 4.448 4.527 0.000 0.000 0.300 103 F C 3.184 179.042 175.800 0.097 0.000 1.090 103 F CA 0.364 58.205 58.000 -0.266 0.000 1.293 103 F CB 0.057 38.452 39.000 -1.009 0.000 1.013 103 F HN 0.276 nan 8.300 nan 0.000 0.486 104 A N 0.212 123.270 122.820 0.397 0.000 1.898 104 A HA -0.225 4.095 4.320 0.001 0.000 0.216 104 A C 2.139 179.898 177.584 0.291 0.000 1.181 104 A CA 1.690 53.994 52.037 0.446 0.000 0.620 104 A CB -0.684 18.511 19.000 0.325 0.000 0.819 104 A HN 0.287 nan 8.150 nan 0.000 0.442 105 K N -0.249 120.274 120.400 0.204 0.000 2.032 105 K HA -0.115 4.206 4.320 0.001 0.000 0.209 105 K C 1.815 178.509 176.600 0.157 0.000 1.048 105 K CA 1.751 58.126 56.287 0.147 0.000 0.927 105 K CB -0.269 32.294 32.500 0.104 0.000 0.712 105 K HN 0.241 nan 8.250 nan 0.000 0.441 106 V N 1.156 121.179 119.914 0.182 0.000 2.427 106 V HA -0.214 3.906 4.120 0.001 0.000 0.248 106 V C 2.407 178.639 176.094 0.230 0.000 1.051 106 V CA 1.862 64.266 62.300 0.174 0.000 1.048 106 V CB -0.586 31.330 31.823 0.155 0.000 0.666 106 V HN 0.478 nan 8.190 nan 0.000 0.456 107 A N 0.019 123.029 122.820 0.317 0.000 1.902 107 A HA -0.228 4.092 4.320 0.001 0.000 0.217 107 A C 2.386 180.139 177.584 0.283 0.000 1.181 107 A CA 1.837 54.111 52.037 0.394 0.000 0.623 107 A CB -0.477 18.794 19.000 0.452 0.000 0.818 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 R N -0.170 120.452 120.500 0.203 0.000 2.081 108 R HA -0.153 4.187 4.340 0.001 0.000 0.235 108 R C 2.317 178.655 176.300 0.063 0.000 1.131 108 R CA 1.549 57.720 56.100 0.118 0.000 0.960 108 R CB -0.351 30.013 30.300 0.106 0.000 0.856 108 R HN 0.901 nan 8.270 nan 0.000 0.436 109 E N 1.103 121.351 120.200 0.079 0.000 2.150 109 E HA -0.200 4.150 4.350 0.001 0.000 0.193 109 E C 1.075 177.679 176.600 0.006 0.000 0.985 109 E CA 1.206 57.632 56.400 0.043 0.000 0.814 109 E CB -0.046 29.690 29.700 0.060 0.000 0.752 109 E HN 0.410 nan 8.360 nan 0.000 0.466 110 E N 0.162 120.379 120.200 0.028 0.000 2.502 110 E HA 0.076 4.427 4.350 0.001 0.000 0.194 110 E C 0.493 176.824 176.600 -0.449 0.000 1.062 110 E CA 0.311 56.674 56.400 -0.063 0.000 0.867 110 E CB 0.426 30.248 29.700 0.203 0.000 0.888 110 E HN 0.530 nan 8.360 nan 0.000 0.510 111 G N 1.432 110.013 108.800 -0.365 0.000 2.203 111 G HA2 -0.230 3.731 3.960 0.001 0.000 0.231 111 G HA3 -0.230 3.731 3.960 0.001 0.000 0.231 111 G C -0.272 174.233 174.900 -0.657 0.000 1.058 111 G CA -0.442 44.373 45.100 -0.476 0.000 0.781 111 G HN 0.170 nan 8.290 nan 0.000 0.496 112 F N 0.234 120.207 119.950 0.038 0.000 2.523 112 F HA 0.361 4.889 4.527 0.001 0.000 0.322 112 F C -0.679 175.140 175.800 0.030 0.000 1.361 112 F CA -2.143 55.873 58.000 0.026 0.000 1.151 112 F CB 1.413 40.431 39.000 0.029 0.000 1.391 112 F HN -0.000 nan 8.300 nan 0.000 0.566 113 P HA -0.210 nan 4.420 nan 0.000 0.218 113 P C 1.390 178.747 177.300 0.096 0.000 1.149 113 P CA 1.455 64.616 63.100 0.101 0.000 0.817 113 P CB 0.541 32.275 31.700 0.057 0.000 0.785 114 E N -0.044 120.209 120.200 0.089 0.000 2.072 114 E HA -0.093 4.257 4.350 0.001 0.000 0.191 114 E C 2.014 178.634 176.600 0.033 0.000 0.985 114 E CA 0.910 57.342 56.400 0.052 0.000 0.801 114 E CB -0.164 29.552 29.700 0.026 0.000 0.750 114 E HN -0.030 nan 8.360 nan 0.000 0.452 115 V N 1.134 121.055 119.914 0.011 0.000 2.427 115 V HA -0.226 3.894 4.120 0.001 0.000 0.248 115 V C 2.374 178.378 176.094 -0.149 0.000 1.051 115 V CA 1.608 63.822 62.300 -0.143 0.000 1.048 115 V CB -0.622 31.084 31.823 -0.196 0.000 0.666 115 V HN 0.370 nan 8.190 nan 0.000 0.456 116 A N -0.087 122.777 122.820 0.074 0.000 1.902 116 A HA -0.278 4.042 4.320 0.001 0.000 0.217 116 A C 2.303 179.985 177.584 0.165 0.000 1.181 116 A CA 1.985 54.139 52.037 0.196 0.000 0.623 116 A CB -0.491 18.630 19.000 0.202 0.000 0.818 116 A HN 0.634 nan 8.150 nan 0.000 0.443 117 E N -1.112 119.160 120.200 0.119 0.000 2.110 117 E HA -0.213 4.138 4.350 0.001 0.000 0.193 117 E C 1.892 178.572 176.600 0.134 0.000 0.988 117 E CA 1.085 57.552 56.400 0.111 0.000 0.804 117 E CB -0.317 29.441 29.700 0.095 0.000 0.745 117 E HN 0.837 nan 8.360 nan 0.000 0.458 118 W N 0.445 121.684 121.300 -0.102 0.000 2.379 118 W HA -0.216 4.444 4.660 0.000 0.000 0.307 118 W C 1.463 177.941 176.519 -0.068 0.000 1.200 118 W CA 0.994 58.254 57.345 -0.143 0.000 1.297 118 W CB -0.475 28.823 29.460 -0.271 0.000 1.140 118 W HN 0.089 nan 8.180 nan 0.000 0.507 119 F N 1.310 121.236 119.950 -0.041 0.000 2.216 119 F HA -0.202 4.326 4.527 0.000 0.000 0.300 119 F C 2.394 178.068 175.800 -0.211 0.000 1.085 119 F CA 1.361 59.262 58.000 -0.165 0.000 1.326 119 F CB -0.354 38.771 39.000 0.209 0.000 1.027 119 F HN -0.064 nan 8.300 nan 0.000 0.497 120 E N -0.385 119.872 120.200 0.094 0.000 2.152 120 E HA -0.127 4.223 4.350 0.001 0.000 0.192 120 E C 2.037 178.584 176.600 -0.088 0.000 0.983 120 E CA 1.471 57.888 56.400 0.029 0.000 0.818 120 E CB -0.232 29.507 29.700 0.064 0.000 0.758 120 E HN 0.287 nan 8.360 nan 0.000 0.467 121 T N 1.379 115.841 114.554 -0.153 0.000 2.777 121 T HA -0.108 4.242 4.350 0.001 0.000 0.266 121 T C 1.738 176.217 174.700 -0.367 0.000 1.040 121 T CA 0.742 62.715 62.100 -0.212 0.000 1.141 121 T CB -0.077 68.687 68.868 -0.175 0.000 0.868 121 T HN -0.021 nan 8.240 nan 0.000 0.444 122 L N 1.109 121.965 121.223 -0.612 0.000 2.093 122 L HA 0.127 4.467 4.340 0.001 0.000 0.208 122 L C 2.745 179.309 176.870 -0.510 0.000 1.085 122 L CA 1.248 55.619 54.840 -0.781 0.000 0.755 122 L CB -1.182 40.025 42.059 -1.420 0.000 0.904 122 L HN 0.210 nan 8.230 nan 0.000 0.435 123 A N -0.479 122.153 122.820 -0.314 0.000 1.883 123 A HA -0.224 4.096 4.320 0.001 0.000 0.217 123 A C 2.473 180.027 177.584 -0.050 0.000 1.186 123 A CA 1.653 53.677 52.037 -0.023 0.000 0.624 123 A CB -0.447 18.592 19.000 0.065 0.000 0.822 123 A HN 0.361 nan 8.150 nan 0.000 0.444 124 R N -0.691 119.731 120.500 -0.130 0.000 2.092 124 R HA -0.027 4.314 4.340 0.001 0.000 0.231 124 R C 2.464 178.614 176.300 -0.249 0.000 1.119 124 R CA 1.051 57.050 56.100 -0.170 0.000 0.970 124 R CB -0.419 29.796 30.300 -0.142 0.000 0.864 124 R HN 0.526 nan 8.270 nan 0.000 0.440 125 A N 1.444 124.085 122.820 -0.298 0.000 1.873 125 A HA -0.151 4.169 4.320 0.001 0.000 0.215 125 A C 1.861 179.088 177.584 -0.595 0.000 1.186 125 A CA 1.211 52.988 52.037 -0.433 0.000 0.616 125 A CB -0.169 18.563 19.000 -0.447 0.000 0.823 125 A HN 0.128 nan 8.150 nan 0.000 0.442 126 E N 0.024 120.008 120.200 -0.359 0.000 2.153 126 E HA -0.187 4.163 4.350 0.001 0.000 0.194 126 E C 1.888 178.431 176.600 -0.095 0.000 0.988 126 E CA 1.390 57.711 56.400 -0.133 0.000 0.811 126 E CB -0.347 29.451 29.700 0.163 0.000 0.746 126 E HN 0.776 nan 8.360 nan 0.000 0.466 127 K N 0.775 120.986 120.400 -0.316 0.000 2.057 127 K HA -0.110 4.210 4.320 0.001 0.000 0.207 127 K C 2.363 178.663 176.600 -0.501 0.000 1.049 127 K CA 1.479 57.238 56.287 -0.881 0.000 0.931 127 K CB -0.116 31.722 32.500 -1.104 0.000 0.714 127 K HN -0.012 nan 8.250 nan 0.000 0.440 128 S N -0.132 115.360 115.700 -0.347 0.000 2.368 128 S HA -0.175 4.295 4.470 0.001 0.000 0.225 128 S C 1.697 176.240 174.600 -0.095 0.000 1.030 128 S CA 1.232 59.301 58.200 -0.218 0.000 0.999 128 S CB -0.389 62.696 63.200 -0.191 0.000 0.844 128 S HN 0.514 nan 8.310 nan 0.000 0.459 129 H N 0.318 119.291 119.070 -0.161 0.000 2.321 129 H HA -0.028 4.528 4.556 0.001 0.000 0.300 129 H C 2.548 177.807 175.328 -0.115 0.000 1.087 129 H CA 0.949 56.879 56.048 -0.198 0.000 1.319 129 H CB -0.232 29.504 29.762 -0.043 0.000 1.379 129 H HN 0.554 nan 8.280 nan 0.000 0.501 130 A N 1.304 124.244 122.820 0.200 0.000 1.908 130 A HA -0.229 4.091 4.320 0.001 0.000 0.218 130 A C 2.116 179.795 177.584 0.157 0.000 1.181 130 A CA 1.884 54.090 52.037 0.281 0.000 0.627 130 A CB -0.387 18.806 19.000 0.322 0.000 0.818 130 A HN 0.493 nan 8.150 nan 0.000 0.445 131 E N -0.355 119.848 120.200 0.006 0.000 2.077 131 E HA -0.173 4.177 4.350 0.001 0.000 0.193 131 E C 2.011 178.603 176.600 -0.014 0.000 0.989 131 E CA 1.103 57.491 56.400 -0.020 0.000 0.800 131 E CB -0.102 29.540 29.700 -0.097 0.000 0.746 131 E HN 0.353 nan 8.360 nan 0.000 0.452 132 K N 0.471 120.822 120.400 -0.082 0.000 2.057 132 K HA -0.112 4.208 4.320 0.001 0.000 0.207 132 K C 1.985 178.547 176.600 -0.064 0.000 1.049 132 K CA 1.187 57.394 56.287 -0.134 0.000 0.931 132 K CB -0.498 31.835 32.500 -0.280 0.000 0.714 132 K HN 0.197 nan 8.250 nan 0.000 0.440 133 F N 1.399 121.364 119.950 0.026 0.000 2.134 133 F HA -0.235 4.292 4.527 0.000 0.000 0.299 133 F C 2.837 178.652 175.800 0.024 0.000 1.097 133 F CA 0.802 58.816 58.000 0.024 0.000 1.264 133 F CB -0.149 38.875 39.000 0.039 0.000 1.001 133 F HN 0.090 nan 8.300 nan 0.000 0.479 134 Q N 1.242 121.173 119.800 0.219 0.000 2.124 134 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 134 Q C 1.645 177.699 176.000 0.089 0.000 0.977 134 Q CA 1.934 57.818 55.803 0.134 0.000 0.850 134 Q CB -0.639 28.165 28.738 0.110 0.000 0.901 134 Q HN 0.309 nan 8.270 nan 0.000 0.429 135 N N -1.158 117.582 118.700 0.068 0.000 2.223 135 N HA -0.108 4.632 4.740 0.001 0.000 0.185 135 N C 1.281 176.820 175.510 0.047 0.000 1.016 135 N CA 1.288 54.362 53.050 0.040 0.000 0.863 135 N CB -0.050 38.446 38.487 0.015 0.000 0.983 135 N HN 0.169 nan 8.380 nan 0.000 0.429 136 V N 0.259 120.218 119.914 0.075 0.000 2.719 136 V HA -0.050 4.070 4.120 0.001 0.000 0.252 136 V C 2.052 178.186 176.094 0.067 0.000 1.065 136 V CA 0.636 62.983 62.300 0.077 0.000 1.086 136 V CB -0.462 31.436 31.823 0.125 0.000 0.700 136 V HN 0.331 nan 8.190 nan 0.000 0.467 137 L N 0.301 121.568 121.223 0.074 0.000 2.263 137 L HA -0.086 4.255 4.340 0.001 0.000 0.216 137 L C 1.274 178.163 176.870 0.033 0.000 1.111 137 L CA 1.666 56.536 54.840 0.050 0.000 0.773 137 L CB -0.625 41.466 42.059 0.053 0.000 0.906 137 L HN 0.189 nan 8.230 nan 0.000 0.439 138 K N 0.747 121.166 120.400 0.032 0.000 2.276 138 K HA 0.418 4.738 4.320 0.001 0.000 0.285 138 K C -0.459 176.153 176.600 0.020 0.000 1.062 138 K CA -0.145 56.156 56.287 0.022 0.000 0.918 138 K CB 0.659 33.171 32.500 0.021 0.000 1.055 138 K HN 0.259 nan 8.250 nan 0.000 0.477 139 Q N 0.000 119.809 119.800 0.014 0.000 2.315 139 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 139 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 139 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 139 Q HN 0.000 nan 8.270 nan 0.000 0.481