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 2jhq_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLTWHDVIGN EKQQAYFQQT LQFVESQRQA GKVIYPPAKD VFNAFRFTEF DATA SEQUENCE GDVKVVILGQ DPYHGPNQAH GLCFSVLPGV KTPPSLVNIY KELAQDIPGF DATA SEQUENCE QIPPHGYLQS WAQQGVLLLN TVLTVEQGMA HSHANTGWET FTDRVIDALN DATA SEQUENCE QHRNGLIFLL WGSHAQKKGQ MIDRQRHHVL MAPHPSPLSA HRGFLGCRHF DATA SEQUENCE SKTNQLLQAQ GIAPINWQPE LES 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.627 174.600 0.045 0.000 1.055 4 S CA 0.000 58.218 58.200 0.031 0.000 1.107 4 S CB 0.000 63.213 63.200 0.021 0.000 0.593 5 L N 3.860 125.128 121.223 0.076 0.000 2.456 5 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 5 L C 0.890 177.804 176.870 0.072 0.000 1.189 5 L CA 1.190 56.062 54.840 0.053 0.000 0.846 5 L CB 1.060 43.134 42.059 0.026 0.000 1.111 5 L HN 0.506 nan 8.230 nan 0.000 0.475 6 T N -1.268 113.282 114.554 -0.005 0.000 2.948 6 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 6 T C 1.015 175.682 174.700 -0.054 0.000 1.019 6 T CA -0.489 61.624 62.100 0.021 0.000 1.013 6 T CB 0.434 69.369 68.868 0.112 0.000 1.117 6 T HN 0.577 nan 8.240 nan 0.000 0.533 7 W N -0.357 121.041 121.300 0.162 0.000 2.338 7 W HA -0.095 4.566 4.660 0.001 0.000 0.304 7 W C 2.638 179.142 176.519 -0.026 0.000 1.212 7 W CA 1.546 58.944 57.345 0.088 0.000 1.264 7 W CB -0.632 28.952 29.460 0.206 0.000 1.142 7 W HN 1.029 nan 8.180 nan 0.000 0.512 8 H N 0.634 119.794 119.070 0.150 0.000 2.321 8 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 8 H C 1.711 177.016 175.328 -0.038 0.000 1.102 8 H CA 2.546 58.610 56.048 0.026 0.000 1.266 8 H CB -0.488 29.283 29.762 0.014 0.000 1.363 8 H HN -0.048 nan 8.280 nan 0.000 0.492 9 D N -0.458 119.855 120.400 -0.145 0.000 2.144 9 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 9 D C 2.274 178.394 176.300 -0.300 0.000 0.978 9 D CA 1.846 55.699 54.000 -0.246 0.000 0.833 9 D CB -0.167 40.542 40.800 -0.151 0.000 0.961 9 D HN 0.523 nan 8.370 nan 0.000 0.470 10 V N -0.916 118.801 119.914 -0.327 0.000 3.263 10 V HA 0.168 4.288 4.120 -0.000 0.000 0.248 10 V C 1.746 177.752 176.094 -0.147 0.000 1.145 10 V CA 0.339 62.422 62.300 -0.361 0.000 1.107 10 V CB -0.250 31.101 31.823 -0.787 0.000 0.797 10 V HN 0.253 nan 8.190 nan 0.000 0.467 11 I N -2.676 117.861 120.570 -0.056 0.000 4.310 11 I HA 0.611 4.781 4.170 -0.000 0.000 0.328 11 I C 1.747 177.817 176.117 -0.078 0.000 1.406 11 I CA 0.399 61.701 61.300 0.004 0.000 1.174 11 I CB 0.110 38.180 38.000 0.117 0.000 1.279 11 I HN 0.018 nan 8.210 nan 0.000 0.471 12 G N 2.902 111.611 108.800 -0.151 0.000 2.450 12 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 12 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 12 G C 1.292 176.059 174.900 -0.222 0.000 1.130 12 G CA 1.390 46.362 45.100 -0.213 0.000 0.760 12 G HN 0.645 nan 8.290 nan 0.000 0.557 13 N N 1.449 120.038 118.700 -0.185 0.000 2.272 13 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 13 N C 1.546 176.962 175.510 -0.157 0.000 1.014 13 N CA 1.390 54.354 53.050 -0.142 0.000 0.870 13 N CB -0.442 37.989 38.487 -0.094 0.000 0.975 13 N HN 0.225 nan 8.380 nan 0.000 0.433 14 E N 1.073 121.152 120.200 -0.201 0.000 2.209 14 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 14 E C 1.480 177.697 176.600 -0.639 0.000 0.993 14 E CA 0.749 56.970 56.400 -0.299 0.000 0.819 14 E CB -0.218 29.353 29.700 -0.214 0.000 0.745 14 E HN 0.623 nan 8.360 nan 0.000 0.477 15 K N 0.357 120.373 120.400 -0.640 0.000 2.280 15 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 15 K C 1.703 178.203 176.600 -0.167 0.000 1.047 15 K CA 0.844 56.855 56.287 -0.461 0.000 0.942 15 K CB 0.026 32.358 32.500 -0.281 0.000 0.739 15 K HN -0.010 nan 8.250 nan 0.000 0.457 16 Q N 0.223 119.933 119.800 -0.150 0.000 2.360 16 Q HA 0.071 4.411 4.340 -0.000 0.000 0.202 16 Q C -0.292 175.680 176.000 -0.046 0.000 0.915 16 Q CA 0.361 56.120 55.803 -0.073 0.000 0.943 16 Q CB 0.600 29.303 28.738 -0.059 0.000 1.064 16 Q HN 0.116 nan 8.270 nan 0.000 0.511 17 Q N -0.641 119.119 119.800 -0.068 0.000 2.267 17 Q HA 0.335 4.675 4.340 -0.000 0.000 0.255 17 Q C 0.649 176.614 176.000 -0.058 0.000 0.923 17 Q CA 0.177 55.975 55.803 -0.009 0.000 0.925 17 Q CB 1.565 30.356 28.738 0.088 0.000 1.195 17 Q HN 0.220 nan 8.270 nan 0.000 0.417 18 A N 3.594 126.426 122.820 0.020 0.000 1.892 18 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 18 A C 1.731 179.295 177.584 -0.034 0.000 1.188 18 A CA 2.172 54.212 52.037 0.005 0.000 0.631 18 A CB -0.960 18.067 19.000 0.044 0.000 0.822 18 A HN 0.857 nan 8.150 nan 0.000 0.447 19 Y N -2.431 117.895 120.300 0.044 0.000 2.224 19 Y HA -0.137 4.412 4.550 -0.002 0.000 0.289 19 Y C 2.018 177.912 175.900 -0.009 0.000 1.146 19 Y CA 1.365 59.473 58.100 0.012 0.000 1.182 19 Y CB -0.877 37.606 38.460 0.037 0.000 0.983 19 Y HN 0.221 nan 8.280 nan 0.000 0.524 20 F N 1.682 120.769 119.950 -1.439 0.000 2.113 20 F HA -0.132 4.396 4.527 0.001 0.000 0.297 20 F C 2.367 177.850 175.800 -0.528 0.000 1.103 20 F CA 1.980 59.341 58.000 -1.065 0.000 1.248 20 F CB -0.456 37.968 39.000 -0.960 0.000 0.999 20 F HN 0.104 nan 8.300 nan 0.000 0.475 21 Q N -0.220 119.458 119.800 -0.204 0.000 2.124 21 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 21 Q C 2.160 178.029 176.000 -0.218 0.000 0.977 21 Q CA 1.995 57.702 55.803 -0.160 0.000 0.850 21 Q CB -0.340 28.359 28.738 -0.065 0.000 0.901 21 Q HN 0.586 nan 8.270 nan 0.000 0.429 22 Q N -0.424 119.255 119.800 -0.202 0.000 2.119 22 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 22 Q C 2.074 177.946 176.000 -0.214 0.000 0.972 22 Q CA 1.551 57.261 55.803 -0.155 0.000 0.847 22 Q CB 0.084 28.764 28.738 -0.096 0.000 0.903 22 Q HN 0.336 nan 8.270 nan 0.000 0.433 23 T N 1.392 115.715 114.554 -0.385 0.000 2.652 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 23 T C 1.816 176.222 174.700 -0.490 0.000 1.039 23 T CA 1.020 62.782 62.100 -0.563 0.000 1.153 23 T CB -0.244 68.004 68.868 -1.034 0.000 0.863 23 T HN 0.189 nan 8.240 nan 0.000 0.428 24 L N 0.589 121.481 121.223 -0.553 0.000 2.083 24 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 24 L C 2.883 179.642 176.870 -0.185 0.000 1.083 24 L CA 1.389 56.019 54.840 -0.349 0.000 0.752 24 L CB -0.637 41.224 42.059 -0.330 0.000 0.899 24 L HN 0.322 nan 8.230 nan 0.000 0.433 25 Q N -0.716 118.990 119.800 -0.156 0.000 2.084 25 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 25 Q C 2.086 178.043 176.000 -0.071 0.000 0.978 25 Q CA 1.860 57.608 55.803 -0.092 0.000 0.844 25 Q CB -0.236 28.461 28.738 -0.068 0.000 0.898 25 Q HN 0.412 nan 8.270 nan 0.000 0.426 26 F N 0.467 120.301 119.950 -0.194 0.000 2.075 26 F HA -0.217 4.311 4.527 0.000 0.000 0.297 26 F C 1.896 177.595 175.800 -0.169 0.000 1.113 26 F CA 1.168 59.056 58.000 -0.186 0.000 1.218 26 F CB -0.394 38.462 39.000 -0.240 0.000 0.984 26 F HN -0.191 nan 8.300 nan 0.000 0.472 27 V N 0.625 120.314 119.914 -0.375 0.000 2.295 27 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 27 V C 2.405 178.332 176.094 -0.279 0.000 1.049 27 V CA 2.238 64.324 62.300 -0.356 0.000 1.024 27 V CB -0.839 30.970 31.823 -0.023 0.000 0.648 27 V HN 0.398 nan 8.190 nan 0.000 0.447 28 E N 1.269 121.358 120.200 -0.185 0.000 2.077 28 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 28 E C 2.317 178.822 176.600 -0.159 0.000 0.989 28 E CA 1.846 58.168 56.400 -0.129 0.000 0.800 28 E CB -0.436 29.214 29.700 -0.084 0.000 0.746 28 E HN 0.723 nan 8.360 nan 0.000 0.452 29 S N -0.286 115.291 115.700 -0.205 0.000 2.382 29 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 29 S C 1.908 176.375 174.600 -0.222 0.000 1.027 29 S CA 0.916 59.007 58.200 -0.181 0.000 0.991 29 S CB -0.355 62.755 63.200 -0.150 0.000 0.823 29 S HN 0.206 nan 8.310 nan 0.000 0.469 30 Q N 1.432 121.011 119.800 -0.369 0.000 2.079 30 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 30 Q C 2.499 178.390 176.000 -0.182 0.000 0.974 30 Q CA 1.219 56.829 55.803 -0.321 0.000 0.840 30 Q CB -0.415 28.028 28.738 -0.492 0.000 0.898 30 Q HN 0.662 nan 8.270 nan 0.000 0.430 31 R N 0.392 120.794 120.500 -0.163 0.000 2.073 31 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 31 R C 2.230 178.481 176.300 -0.082 0.000 1.134 31 R CA 1.000 57.039 56.100 -0.102 0.000 0.952 31 R CB -0.121 30.134 30.300 -0.075 0.000 0.850 31 R HN 0.284 nan 8.270 nan 0.000 0.433 32 Q N 0.018 119.767 119.800 -0.084 0.000 2.226 32 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 32 Q C 1.835 177.800 176.000 -0.057 0.000 0.975 32 Q CA 1.440 57.206 55.803 -0.062 0.000 0.866 32 Q CB -0.061 28.642 28.738 -0.060 0.000 0.915 32 Q HN 0.333 nan 8.270 nan 0.000 0.440 33 A N -0.518 122.260 122.820 -0.071 0.000 2.208 33 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 33 A C 1.452 179.007 177.584 -0.049 0.000 1.161 33 A CA 1.024 53.026 52.037 -0.057 0.000 0.782 33 A CB -0.116 18.846 19.000 -0.064 0.000 0.816 33 A HN 0.413 nan 8.150 nan 0.000 0.477 34 G N -0.743 108.024 108.800 -0.054 0.000 2.141 34 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 34 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 34 G C -0.006 174.859 174.900 -0.058 0.000 0.984 34 G CA 0.138 45.210 45.100 -0.048 0.000 0.660 34 G HN 0.367 nan 8.290 nan 0.000 0.525 35 K N 0.625 120.982 120.400 -0.072 0.000 2.350 35 K HA 0.435 4.755 4.320 -0.000 0.000 0.279 35 K C 0.619 177.147 176.600 -0.120 0.000 1.027 35 K CA -0.380 55.857 56.287 -0.083 0.000 0.969 35 K CB 1.750 34.205 32.500 -0.075 0.000 0.954 35 K HN 0.152 nan 8.250 nan 0.000 0.474 36 V N 5.330 125.147 119.914 -0.161 0.000 2.389 36 V HA 0.129 4.249 4.120 -0.000 0.000 0.264 36 V C 0.330 176.155 176.094 -0.448 0.000 1.049 36 V CA -0.410 61.720 62.300 -0.285 0.000 0.932 36 V CB 0.087 31.744 31.823 -0.278 0.000 1.011 36 V HN 0.445 nan 8.190 nan 0.000 0.475 37 I N 5.771 126.102 120.570 -0.399 0.000 2.433 37 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 37 I C -0.530 175.407 176.117 -0.300 0.000 1.001 37 I CA -0.908 60.209 61.300 -0.304 0.000 1.119 37 I CB 1.551 39.515 38.000 -0.060 0.000 1.289 37 I HN 0.421 nan 8.210 nan 0.000 0.438 38 Y N 6.363 126.665 120.300 0.003 0.000 2.468 38 Y HA 0.567 5.118 4.550 0.001 0.000 0.342 38 Y C -2.095 173.790 175.900 -0.025 0.000 1.021 38 Y CA -2.766 55.335 58.100 0.003 0.000 1.079 38 Y CB 1.146 39.614 38.460 0.013 0.000 1.226 38 Y HN 0.373 nan 8.280 nan 0.000 0.460 39 P HA 0.233 nan 4.420 nan 0.000 0.279 39 P C -2.688 174.709 177.300 0.162 0.000 1.282 39 P CA -1.745 61.465 63.100 0.184 0.000 0.788 39 P CB 0.183 31.931 31.700 0.081 0.000 1.139 40 P HA -0.025 nan 4.420 nan 0.000 0.267 40 P C 0.792 178.146 177.300 0.090 0.000 1.201 40 P CA 0.387 63.558 63.100 0.118 0.000 0.775 40 P CB -0.071 31.698 31.700 0.115 0.000 0.854 41 A N 4.133 127.000 122.820 0.078 0.000 1.917 41 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 41 A C 1.802 179.451 177.584 0.108 0.000 1.182 41 A CA 2.177 54.265 52.037 0.084 0.000 0.633 41 A CB -1.179 17.867 19.000 0.077 0.000 0.819 41 A HN 0.716 nan 8.150 nan 0.000 0.448 42 K N -1.208 119.256 120.400 0.107 0.000 2.360 42 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 42 K C 0.219 176.904 176.600 0.142 0.000 1.046 42 K CA 1.568 57.929 56.287 0.123 0.000 0.945 42 K CB -0.160 32.404 32.500 0.106 0.000 0.750 42 K HN 0.327 nan 8.250 nan 0.000 0.464 43 D N 0.763 121.238 120.400 0.126 0.000 2.379 43 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 43 D C 1.772 178.108 176.300 0.060 0.000 1.065 43 D CA 0.138 54.218 54.000 0.134 0.000 0.848 43 D CB 0.473 41.363 40.800 0.150 0.000 0.949 43 D HN -0.003 nan 8.370 nan 0.000 0.509 44 V N 0.492 120.396 119.914 -0.017 0.000 2.380 44 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 44 V C 1.354 177.211 176.094 -0.395 0.000 1.063 44 V CA 1.450 63.580 62.300 -0.283 0.000 1.055 44 V CB -0.432 31.146 31.823 -0.409 0.000 0.657 44 V HN 0.137 nan 8.190 nan 0.000 0.455 45 F N -0.064 119.953 119.950 0.112 0.000 2.668 45 F HA 0.290 4.816 4.527 -0.000 0.000 0.297 45 F C 1.660 177.584 175.800 0.206 0.000 1.124 45 F CA -0.390 57.759 58.000 0.248 0.000 1.353 45 F CB -0.617 38.494 39.000 0.185 0.000 0.992 45 F HN 0.079 nan 8.300 nan 0.000 0.524 46 N N 1.080 119.900 118.700 0.200 0.000 2.205 46 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 46 N C 2.174 177.765 175.510 0.135 0.000 1.015 46 N CA 1.249 54.390 53.050 0.152 0.000 0.862 46 N CB -0.257 38.421 38.487 0.318 0.000 0.986 46 N HN 0.344 nan 8.380 nan 0.000 0.429 47 A N 0.054 122.883 122.820 0.015 0.000 1.933 47 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 47 A C 1.856 179.326 177.584 -0.190 0.000 1.175 47 A CA 1.007 52.956 52.037 -0.148 0.000 0.628 47 A CB -0.750 17.989 19.000 -0.435 0.000 0.814 47 A HN 0.225 nan 8.150 nan 0.000 0.444 48 F N -0.545 119.410 119.950 0.009 0.000 2.234 48 F HA 0.030 4.556 4.527 -0.001 0.000 0.296 48 F C 2.336 178.207 175.800 0.118 0.000 1.089 48 F CA 1.233 59.191 58.000 -0.070 0.000 1.343 48 F CB -0.383 38.429 39.000 -0.314 0.000 1.040 48 F HN 0.170 nan 8.300 nan 0.000 0.498 49 R N 0.048 120.621 120.500 0.122 0.000 2.091 49 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 49 R C 1.525 177.709 176.300 -0.193 0.000 1.136 49 R CA 1.933 57.931 56.100 -0.170 0.000 0.959 49 R CB -0.423 29.524 30.300 -0.587 0.000 0.856 49 R HN 0.218 nan 8.270 nan 0.000 0.437 50 F N -0.580 119.491 119.950 0.203 0.000 2.746 50 F HA 0.233 4.760 4.527 -0.000 0.000 0.297 50 F C 0.165 176.061 175.800 0.160 0.000 1.113 50 F CA 0.291 58.386 58.000 0.160 0.000 1.367 50 F CB 0.791 39.868 39.000 0.127 0.000 1.111 50 F HN -0.189 nan 8.300 nan 0.000 0.590 51 T N 0.720 115.473 114.554 0.332 0.000 3.038 51 T HA 0.167 4.517 4.350 -0.000 0.000 0.344 51 T C -0.225 174.749 174.700 0.457 0.000 1.054 51 T CA -0.634 61.647 62.100 0.303 0.000 1.092 51 T CB 1.352 70.359 68.868 0.233 0.000 1.031 51 T HN -0.197 nan 8.240 nan 0.000 0.482 52 E N 1.227 121.622 120.200 0.326 0.000 2.422 52 E HA 0.144 4.494 4.350 -0.000 0.000 0.260 52 E C 0.791 177.349 176.600 -0.070 0.000 1.108 52 E CA -0.310 56.242 56.400 0.254 0.000 0.943 52 E CB 0.556 30.348 29.700 0.153 0.000 0.961 52 E HN 0.500 nan 8.360 nan 0.000 0.443 53 F N 2.018 121.501 119.950 -0.778 0.000 2.065 53 F HA -0.162 4.364 4.527 -0.000 0.000 0.298 53 F C 1.968 177.505 175.800 -0.439 0.000 1.112 53 F CA 2.448 59.805 58.000 -1.072 0.000 1.212 53 F CB -0.464 37.805 39.000 -1.219 0.000 0.975 53 F HN 0.573 nan 8.300 nan 0.000 0.476 54 G N -1.051 107.629 108.800 -0.200 0.000 2.509 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 54 G C 1.070 175.874 174.900 -0.161 0.000 1.124 54 G CA 0.941 45.943 45.100 -0.164 0.000 0.776 54 G HN 0.362 nan 8.290 nan 0.000 0.547 55 D N -0.161 120.161 120.400 -0.129 0.000 2.354 55 D HA 0.078 4.718 4.640 -0.000 0.000 0.209 55 D C 1.092 177.335 176.300 -0.095 0.000 1.015 55 D CA -0.081 53.877 54.000 -0.070 0.000 0.867 55 D CB 0.493 41.296 40.800 0.006 0.000 0.933 55 D HN 0.053 nan 8.370 nan 0.000 0.520 56 V N 1.464 121.273 119.914 -0.175 0.000 2.540 56 V HA -0.025 4.095 4.120 -0.000 0.000 0.297 56 V C 1.347 177.334 176.094 -0.179 0.000 1.024 56 V CA 0.713 62.914 62.300 -0.165 0.000 1.105 56 V CB 1.230 32.906 31.823 -0.245 0.000 0.938 56 V HN -0.019 nan 8.190 nan 0.000 0.482 57 K N 3.079 123.395 120.400 -0.140 0.000 2.424 57 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 57 K C -0.420 176.084 176.600 -0.159 0.000 1.190 57 K CA 0.243 56.450 56.287 -0.133 0.000 0.935 57 K CB 1.182 33.622 32.500 -0.101 0.000 1.087 57 K HN 0.492 nan 8.250 nan 0.000 0.524 58 V N 1.655 121.472 119.914 -0.162 0.000 2.760 58 V HA 0.355 4.475 4.120 -0.000 0.000 0.309 58 V C -1.022 174.951 176.094 -0.203 0.000 1.077 58 V CA -1.000 61.202 62.300 -0.164 0.000 0.910 58 V CB 2.312 34.116 31.823 -0.032 0.000 1.008 58 V HN -0.233 nan 8.190 nan 0.000 0.424 59 V N 5.437 125.156 119.914 -0.325 0.000 2.444 59 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 59 V C -0.423 175.573 176.094 -0.163 0.000 1.022 59 V CA -0.344 61.798 62.300 -0.263 0.000 0.850 59 V CB 1.739 33.282 31.823 -0.467 0.000 0.992 59 V HN 0.686 nan 8.190 nan 0.000 0.426 60 I N 5.813 126.325 120.570 -0.097 0.000 2.378 60 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 60 I C -0.544 175.528 176.117 -0.075 0.000 0.992 60 I CA -0.486 60.701 61.300 -0.188 0.000 1.154 60 I CB 1.739 39.663 38.000 -0.126 0.000 1.315 60 I HN 0.333 nan 8.210 nan 0.000 0.448 61 L N 5.535 126.708 121.223 -0.084 0.000 2.307 61 L HA 0.674 5.014 4.340 -0.000 0.000 0.282 61 L C 0.619 177.552 176.870 0.105 0.000 1.051 61 L CA -0.392 54.462 54.840 0.022 0.000 0.804 61 L CB 1.503 43.601 42.059 0.066 0.000 1.197 61 L HN 0.670 nan 8.230 nan 0.000 0.431 62 G N 0.841 109.616 108.800 -0.043 0.000 2.735 62 G HA2 0.407 4.367 3.960 -0.000 0.000 0.301 62 G HA3 0.407 4.367 3.960 -0.000 0.000 0.301 62 G C -0.346 174.515 174.900 -0.065 0.000 1.279 62 G CA -0.245 44.722 45.100 -0.221 0.000 1.019 62 G HN 0.629 nan 8.290 nan 0.000 0.497 63 Q N -1.255 118.498 119.800 -0.078 0.000 2.178 63 Q HA 0.133 4.473 4.340 -0.000 0.000 0.197 63 Q C -0.343 175.580 176.000 -0.127 0.000 0.998 63 Q CA 0.042 55.809 55.803 -0.060 0.000 0.845 63 Q CB 0.326 29.001 28.738 -0.105 0.000 0.943 63 Q HN 0.486 nan 8.270 nan 0.000 0.514 64 D N 1.326 121.620 120.400 -0.176 0.000 2.253 64 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 64 D C -2.370 173.769 176.300 -0.267 0.000 1.049 64 D CA -1.504 52.389 54.000 -0.178 0.000 0.929 64 D CB 1.128 41.827 40.800 -0.168 0.000 1.176 64 D HN 0.125 nan 8.370 nan 0.000 0.437 65 P HA 0.001 nan 4.420 nan 0.000 0.270 65 P C -0.338 176.845 177.300 -0.196 0.000 1.223 65 P CA -0.030 62.918 63.100 -0.253 0.000 0.785 65 P CB 0.175 31.796 31.700 -0.132 0.000 0.923 66 Y N 1.105 121.306 120.300 -0.166 0.000 2.805 66 Y HA -0.032 4.517 4.550 -0.000 0.000 0.337 66 Y C 1.870 177.689 175.900 -0.135 0.000 1.252 66 Y CA 0.979 58.952 58.100 -0.211 0.000 1.515 66 Y CB -0.233 38.100 38.460 -0.212 0.000 1.305 66 Y HN 0.539 nan 8.280 nan 0.000 0.600 67 H N -0.874 118.275 119.070 0.132 0.000 2.592 67 H HA 0.461 5.018 4.556 0.002 0.000 0.279 67 H C 0.466 175.899 175.328 0.175 0.000 1.089 67 H CA -0.402 55.747 56.048 0.169 0.000 1.150 67 H CB -0.111 29.704 29.762 0.089 0.000 1.575 67 H HN 0.583 nan 8.280 nan 0.000 0.547 68 G N 0.892 109.680 108.800 -0.020 0.000 2.461 68 G HA2 0.456 4.416 3.960 -0.000 0.000 0.329 68 G HA3 0.456 4.416 3.960 -0.000 0.000 0.329 68 G C -2.697 171.998 174.900 -0.340 0.000 1.170 68 G CA -2.312 42.767 45.100 -0.036 0.000 0.935 68 G HN 0.056 nan 8.290 nan 0.000 0.492 69 P HA 0.053 nan 4.420 nan 0.000 0.266 69 P C -0.063 177.077 177.300 -0.265 0.000 1.195 69 P CA 0.233 63.203 63.100 -0.217 0.000 0.768 69 P CB 0.512 32.219 31.700 0.012 0.000 0.838 70 N N -0.785 117.754 118.700 -0.269 0.000 2.909 70 N HA -0.220 4.520 4.740 -0.000 0.000 0.242 70 N C 0.851 176.257 175.510 -0.173 0.000 0.975 70 N CA 0.997 53.946 53.050 -0.169 0.000 0.921 70 N CB -1.305 37.115 38.487 -0.113 0.000 1.112 70 N HN 0.571 nan 8.380 nan 0.000 0.581 71 Q N 0.344 119.994 119.800 -0.249 0.000 2.225 71 Q HA 0.364 4.704 4.340 -0.000 0.000 0.193 71 Q C 0.788 176.818 176.000 0.051 0.000 0.990 71 Q CA 0.671 56.382 55.803 -0.154 0.000 0.841 71 Q CB 0.223 28.806 28.738 -0.257 0.000 0.941 71 Q HN 0.365 nan 8.270 nan 0.000 0.516 72 A N 1.658 124.489 122.820 0.018 0.000 2.511 72 A HA 0.088 4.408 4.320 -0.000 0.000 0.242 72 A C -0.235 177.427 177.584 0.129 0.000 1.069 72 A CA 0.343 52.432 52.037 0.086 0.000 0.763 72 A CB -0.328 18.683 19.000 0.019 0.000 1.001 72 A HN 0.661 nan 8.150 nan 0.000 0.498 73 H N -0.260 118.841 119.070 0.051 0.000 2.777 73 H HA 0.483 5.039 4.556 0.000 0.000 0.244 73 H C 0.716 176.094 175.328 0.083 0.000 1.185 73 H CA 0.206 56.295 56.048 0.069 0.000 0.945 73 H CB -0.125 29.688 29.762 0.086 0.000 1.994 73 H HN 1.444 nan 8.280 nan 0.000 0.638 74 G N 0.552 109.255 108.800 -0.161 0.000 2.157 74 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 74 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 74 G C -0.305 174.478 174.900 -0.196 0.000 0.982 74 G CA 0.180 45.194 45.100 -0.142 0.000 0.650 74 G HN 0.395 nan 8.290 nan 0.000 0.527 75 L N 0.959 121.969 121.223 -0.354 0.000 2.362 75 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 75 L C 1.479 178.185 176.870 -0.274 0.000 0.998 75 L CA -1.097 53.589 54.840 -0.256 0.000 0.820 75 L CB 1.854 43.782 42.059 -0.218 0.000 1.270 75 L HN 0.465 nan 8.230 nan 0.000 0.415 76 C N 0.650 119.815 119.300 -0.226 0.000 2.657 76 C HA 0.284 4.744 4.460 -0.000 0.000 0.420 76 C C 1.237 176.116 174.990 -0.185 0.000 1.323 76 C CA -0.326 58.468 59.018 -0.374 0.000 1.894 76 C CB -0.795 26.716 27.740 -0.381 0.000 2.681 76 C HN 0.913 nan 8.230 nan 0.000 0.613 77 F N 0.257 120.066 119.950 -0.235 0.000 2.635 77 F HA -0.206 4.321 4.527 0.001 0.000 0.502 77 F C 1.415 177.310 175.800 0.158 0.000 0.538 77 F CA 1.597 59.558 58.000 -0.065 0.000 1.064 77 F CB -1.918 37.111 39.000 0.049 0.000 1.751 77 F HN 0.928 nan 8.300 nan 0.000 0.268 78 S N 0.100 115.934 115.700 0.222 0.000 2.610 78 S HA 0.711 5.181 4.470 -0.000 0.000 0.273 78 S C -0.241 174.632 174.600 0.454 0.000 1.274 78 S CA 0.118 58.486 58.200 0.279 0.000 1.023 78 S CB 1.237 64.579 63.200 0.236 0.000 0.962 78 S HN 0.685 nan 8.310 nan 0.000 0.523 79 V N 2.788 122.949 119.914 0.412 0.000 2.962 79 V HA 0.628 4.748 4.120 -0.000 0.000 0.313 79 V C -0.408 175.769 176.094 0.138 0.000 1.099 79 V CA -1.158 61.324 62.300 0.303 0.000 0.971 79 V CB 1.160 33.017 31.823 0.057 0.000 1.028 79 V HN 0.851 nan 8.190 nan 0.000 0.430 80 L N 2.262 123.391 121.223 -0.157 0.000 2.472 80 L HA 0.397 4.737 4.340 -0.000 0.000 0.260 80 L C -2.065 174.627 176.870 -0.297 0.000 1.209 80 L CA -1.409 53.148 54.840 -0.472 0.000 0.817 80 L CB 0.526 42.262 42.059 -0.539 0.000 1.106 80 L HN 0.468 nan 8.230 nan 0.000 0.479 81 P HA 0.044 nan 4.420 nan 0.000 0.265 81 P C 0.574 177.780 177.300 -0.156 0.000 1.193 81 P CA 0.849 63.800 63.100 -0.248 0.000 0.765 81 P CB 0.677 32.167 31.700 -0.349 0.000 0.823 82 G N 0.816 109.574 108.800 -0.070 0.000 2.234 82 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 82 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 82 G C 0.009 174.881 174.900 -0.046 0.000 0.997 82 G CA -0.126 44.940 45.100 -0.056 0.000 0.623 82 G HN 0.532 nan 8.290 nan 0.000 0.514 83 V N 2.095 121.978 119.914 -0.052 0.000 2.546 83 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 83 V C 1.099 177.168 176.094 -0.042 0.000 1.050 83 V CA -0.401 61.862 62.300 -0.061 0.000 0.981 83 V CB 1.668 33.441 31.823 -0.084 0.000 0.990 83 V HN 0.466 nan 8.190 nan 0.000 0.474 84 K N 2.656 123.021 120.400 -0.058 0.000 2.511 84 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 84 K C 0.091 176.647 176.600 -0.074 0.000 1.008 84 K CA -0.006 56.249 56.287 -0.052 0.000 1.050 84 K CB 0.230 32.693 32.500 -0.062 0.000 0.889 84 K HN 0.805 nan 8.250 nan 0.000 0.484 85 T N 7.822 122.358 114.554 -0.029 0.000 2.793 85 T HA 0.104 4.454 4.350 -0.000 0.000 0.289 85 T C -2.255 172.386 174.700 -0.099 0.000 0.956 85 T CA -0.969 61.109 62.100 -0.038 0.000 1.177 85 T CB 0.499 69.398 68.868 0.051 0.000 0.897 85 T HN 0.506 nan 8.240 nan 0.000 0.533 86 P HA 0.177 nan 4.420 nan 0.000 0.272 86 P C -1.830 175.434 177.300 -0.059 0.000 1.240 86 P CA -1.588 61.386 63.100 -0.210 0.000 0.791 86 P CB 0.122 31.496 31.700 -0.544 0.000 0.978 87 P HA -0.166 nan 4.420 nan 0.000 0.216 87 P C 1.422 178.734 177.300 0.021 0.000 1.153 87 P CA 1.726 64.835 63.100 0.015 0.000 0.858 87 P CB -0.188 31.530 31.700 0.031 0.000 0.789 88 S N -0.673 115.088 115.700 0.101 0.000 2.370 88 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 88 S C 1.737 176.263 174.600 -0.123 0.000 1.033 88 S CA 1.059 59.292 58.200 0.055 0.000 1.011 88 S CB -1.063 62.357 63.200 0.366 0.000 0.852 88 S HN 0.068 nan 8.310 nan 0.000 0.457 89 L N 1.722 122.919 121.223 -0.044 0.000 2.156 89 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 89 L C 2.088 178.761 176.870 -0.329 0.000 1.095 89 L CA 1.224 55.909 54.840 -0.258 0.000 0.770 89 L CB -0.728 41.189 42.059 -0.237 0.000 0.914 89 L HN 0.096 nan 8.230 nan 0.000 0.439 90 V N 0.558 120.391 119.914 -0.135 0.000 2.317 90 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 90 V C 2.367 178.459 176.094 -0.004 0.000 1.065 90 V CA 2.121 64.415 62.300 -0.011 0.000 1.049 90 V CB -0.866 30.971 31.823 0.023 0.000 0.651 90 V HN 0.549 nan 8.190 nan 0.000 0.450 91 N N -0.323 118.324 118.700 -0.089 0.000 2.250 91 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 91 N C 1.775 177.259 175.510 -0.044 0.000 1.017 91 N CA 1.203 54.194 53.050 -0.097 0.000 0.866 91 N CB -0.227 38.132 38.487 -0.214 0.000 0.985 91 N HN 0.434 nan 8.380 nan 0.000 0.429 92 I N 0.502 120.956 120.570 -0.194 0.000 2.163 92 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 92 I C 1.856 177.951 176.117 -0.037 0.000 1.085 92 I CA 1.213 62.455 61.300 -0.097 0.000 1.347 92 I CB -0.298 37.575 38.000 -0.212 0.000 1.044 92 I HN 0.061 nan 8.210 nan 0.000 0.408 93 Y N 1.223 121.479 120.300 -0.073 0.000 2.224 93 Y HA -0.198 4.352 4.550 0.001 0.000 0.289 93 Y C 2.482 178.340 175.900 -0.070 0.000 1.146 93 Y CA 0.898 58.973 58.100 -0.042 0.000 1.182 93 Y CB -0.839 37.680 38.460 0.098 0.000 0.983 93 Y HN 0.135 nan 8.280 nan 0.000 0.524 94 K N -0.217 120.258 120.400 0.125 0.000 2.057 94 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 94 K C 2.061 178.639 176.600 -0.036 0.000 1.049 94 K CA 1.622 57.941 56.287 0.052 0.000 0.931 94 K CB -0.135 32.391 32.500 0.043 0.000 0.714 94 K HN 0.099 nan 8.250 nan 0.000 0.440 95 E N 1.468 121.631 120.200 -0.061 0.000 2.058 95 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 95 E C 1.832 178.278 176.600 -0.257 0.000 0.997 95 E CA 1.267 57.575 56.400 -0.152 0.000 0.801 95 E CB -0.305 29.292 29.700 -0.173 0.000 0.746 95 E HN 0.183 nan 8.360 nan 0.000 0.450 96 L N -0.077 120.838 121.223 -0.513 0.000 2.079 96 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 96 L C 2.464 178.960 176.870 -0.623 0.000 1.081 96 L CA 1.313 55.593 54.840 -0.933 0.000 0.752 96 L CB -0.526 40.448 42.059 -1.808 0.000 0.896 96 L HN 0.240 nan 8.230 nan 0.000 0.433 97 A N -1.090 121.564 122.820 -0.276 0.000 1.972 97 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 97 A C 2.214 179.809 177.584 0.018 0.000 1.169 97 A CA 1.276 53.366 52.037 0.089 0.000 0.635 97 A CB -0.214 18.881 19.000 0.159 0.000 0.810 97 A HN 0.412 nan 8.150 nan 0.000 0.446 98 Q N -0.858 118.911 119.800 -0.053 0.000 2.250 98 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 98 Q C 1.313 177.281 176.000 -0.055 0.000 0.941 98 Q CA 1.396 57.173 55.803 -0.044 0.000 0.872 98 Q CB -0.257 28.445 28.738 -0.060 0.000 0.965 98 Q HN 0.717 nan 8.270 nan 0.000 0.480 99 D N -0.291 120.052 120.400 -0.095 0.000 2.216 99 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 99 D C 0.012 176.289 176.300 -0.038 0.000 0.960 99 D CA 0.411 54.364 54.000 -0.077 0.000 0.861 99 D CB 0.547 41.295 40.800 -0.086 0.000 0.985 99 D HN -0.018 nan 8.370 nan 0.000 0.493 100 I N 2.138 122.684 120.570 -0.039 0.000 2.354 100 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 100 I C -2.275 173.906 176.117 0.106 0.000 1.007 100 I CA -2.533 58.797 61.300 0.050 0.000 1.167 100 I CB 1.073 39.120 38.000 0.078 0.000 1.320 100 I HN -0.191 nan 8.210 nan 0.000 0.458 101 P HA 0.103 nan 4.420 nan 0.000 0.260 101 P C 0.976 178.338 177.300 0.105 0.000 1.172 101 P CA 0.816 63.964 63.100 0.079 0.000 0.760 101 P CB 0.506 32.241 31.700 0.058 0.000 0.773 102 G N 2.679 111.534 108.800 0.093 0.000 2.179 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 102 G C 0.129 175.081 174.900 0.086 0.000 0.977 102 G CA -0.370 44.773 45.100 0.072 0.000 0.641 102 G HN 0.554 nan 8.290 nan 0.000 0.533 103 F N 2.358 122.312 119.950 0.006 0.000 2.578 103 F HA 0.522 5.049 4.527 -0.000 0.000 0.376 103 F C 0.439 176.217 175.800 -0.037 0.000 1.085 103 F CA -0.012 57.986 58.000 -0.004 0.000 1.260 103 F CB 0.687 39.682 39.000 -0.009 0.000 1.095 103 F HN 0.119 nan 8.300 nan 0.000 0.573 104 Q N 6.934 126.284 119.800 -0.750 0.000 2.312 104 Q HA 0.378 4.718 4.340 -0.000 0.000 0.263 104 Q C -0.342 175.167 176.000 -0.818 0.000 0.995 104 Q CA -0.755 54.730 55.803 -0.530 0.000 0.853 104 Q CB 2.221 30.761 28.738 -0.331 0.000 1.300 104 Q HN 0.690 nan 8.270 nan 0.000 0.448 105 I N 5.435 125.794 120.570 -0.352 0.000 2.581 105 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 105 I C -1.664 174.178 176.117 -0.458 0.000 1.129 105 I CA -1.046 60.054 61.300 -0.333 0.000 1.397 105 I CB 0.205 38.163 38.000 -0.070 0.000 1.399 105 I HN 0.225 nan 8.210 nan 0.000 0.537 106 P HA 0.234 nan 4.420 nan 0.000 0.276 106 P C -2.310 174.795 177.300 -0.326 0.000 1.252 106 P CA -1.617 61.171 63.100 -0.520 0.000 0.802 106 P CB 0.187 31.439 31.700 -0.748 0.000 1.035 107 P HA 0.085 nan 4.420 nan 0.000 0.255 107 P C -0.428 176.918 177.300 0.076 0.000 1.427 107 P CA 0.451 63.538 63.100 -0.020 0.000 0.863 107 P CB -0.562 31.149 31.700 0.019 0.000 1.444 108 H N -5.051 114.056 119.070 0.062 0.000 2.966 108 H HA 0.677 5.233 4.556 -0.000 0.000 0.330 108 H C 0.260 175.725 175.328 0.229 0.000 1.292 108 H CA -0.893 55.215 56.048 0.101 0.000 1.127 108 H CB 0.471 30.274 29.762 0.068 0.000 1.863 108 H HN -0.201 nan 8.280 nan 0.000 0.543 109 G N -0.258 108.746 108.800 0.341 0.000 3.774 109 G HA2 0.047 4.007 3.960 -0.000 0.000 0.287 109 G HA3 0.047 4.007 3.960 -0.000 0.000 0.287 109 G C -1.102 174.003 174.900 0.343 0.000 1.030 109 G CA -0.128 45.131 45.100 0.265 0.000 0.824 109 G HN 0.486 nan 8.290 nan 0.000 0.518 110 Y N 1.568 122.104 120.300 0.394 0.000 2.404 110 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 110 Y C 0.667 176.609 175.900 0.069 0.000 0.995 110 Y CA -1.322 56.883 58.100 0.174 0.000 1.201 110 Y CB 0.852 39.322 38.460 0.017 0.000 1.151 110 Y HN -0.016 nan 8.280 nan 0.000 0.517 111 L N 5.402 126.475 121.223 -0.251 0.000 2.769 111 L HA 0.157 4.497 4.340 -0.000 0.000 0.240 111 L C 1.870 178.433 176.870 -0.511 0.000 1.163 111 L CA 0.135 54.612 54.840 -0.605 0.000 0.962 111 L CB 0.099 41.729 42.059 -0.714 0.000 1.258 111 L HN 0.641 nan 8.230 nan 0.000 0.513 112 Q N 0.925 120.295 119.800 -0.717 0.000 2.226 112 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 112 Q C 2.263 178.081 176.000 -0.303 0.000 0.975 112 Q CA 1.837 57.333 55.803 -0.512 0.000 0.866 112 Q CB 0.179 28.492 28.738 -0.708 0.000 0.915 112 Q HN 0.606 nan 8.270 nan 0.000 0.440 113 S N -1.057 114.470 115.700 -0.288 0.000 2.442 113 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 113 S C 1.188 175.893 174.600 0.175 0.000 1.007 113 S CA 0.627 58.805 58.200 -0.037 0.000 0.965 113 S CB -0.463 62.743 63.200 0.010 0.000 0.773 113 S HN 0.480 nan 8.310 nan 0.000 0.504 114 W N 2.132 123.407 121.300 -0.041 0.000 2.381 114 W HA 0.336 4.996 4.660 -0.000 0.000 0.301 114 W C 3.038 179.539 176.519 -0.029 0.000 1.205 114 W CA -0.239 57.091 57.345 -0.026 0.000 1.285 114 W CB -1.449 28.076 29.460 0.107 0.000 1.133 114 W HN 0.435 nan 8.180 nan 0.000 0.521 115 A N -0.050 122.911 122.820 0.236 0.000 1.908 115 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 115 A C 1.998 179.667 177.584 0.142 0.000 1.181 115 A CA 1.997 54.139 52.037 0.176 0.000 0.627 115 A CB -1.030 18.076 19.000 0.176 0.000 0.818 115 A HN 0.412 nan 8.150 nan 0.000 0.445 116 Q N -0.817 119.042 119.800 0.099 0.000 2.291 116 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 116 Q C 1.710 177.745 176.000 0.058 0.000 0.976 116 Q CA 1.325 57.181 55.803 0.088 0.000 0.875 116 Q CB -0.066 28.699 28.738 0.045 0.000 0.927 116 Q HN 0.794 nan 8.270 nan 0.000 0.450 117 Q N -1.790 118.030 119.800 0.033 0.000 2.360 117 Q HA 0.138 4.478 4.340 -0.000 0.000 0.202 117 Q C 0.461 176.435 176.000 -0.044 0.000 0.915 117 Q CA 0.426 56.212 55.803 -0.028 0.000 0.943 117 Q CB 1.036 29.716 28.738 -0.097 0.000 1.064 117 Q HN 0.525 nan 8.270 nan 0.000 0.511 118 G N 0.209 109.010 108.800 0.002 0.000 2.154 118 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.186 118 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.186 118 G C -0.104 174.787 174.900 -0.016 0.000 1.000 118 G CA -0.352 44.740 45.100 -0.013 0.000 0.664 118 G HN 0.158 nan 8.290 nan 0.000 0.513 119 V N 1.769 121.700 119.914 0.029 0.000 2.353 119 V HA 0.542 4.662 4.120 -0.000 0.000 0.264 119 V C 0.649 176.812 176.094 0.115 0.000 1.049 119 V CA -0.652 61.692 62.300 0.074 0.000 0.896 119 V CB 1.296 33.220 31.823 0.170 0.000 1.025 119 V HN 0.419 nan 8.190 nan 0.000 0.475 120 L N 7.091 128.347 121.223 0.055 0.000 2.369 120 L HA 0.338 4.678 4.340 -0.000 0.000 0.279 120 L C 0.014 176.899 176.870 0.026 0.000 1.108 120 L CA 0.517 55.382 54.840 0.041 0.000 0.852 120 L CB 0.371 42.450 42.059 0.033 0.000 1.169 120 L HN 0.546 nan 8.230 nan 0.000 0.452 121 L N 6.901 128.137 121.223 0.022 0.000 2.556 121 L HA 0.290 4.630 4.340 -0.000 0.000 0.245 121 L C -0.604 176.211 176.870 -0.091 0.000 1.174 121 L CA -0.416 54.444 54.840 0.033 0.000 1.117 121 L CB 0.417 42.527 42.059 0.084 0.000 1.409 121 L HN 0.492 nan 8.230 nan 0.000 0.411 122 L N 2.107 123.268 121.223 -0.103 0.000 2.264 122 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 122 L C -0.065 176.729 176.870 -0.127 0.000 1.044 122 L CA 0.076 54.820 54.840 -0.160 0.000 0.807 122 L CB 1.018 42.998 42.059 -0.131 0.000 1.192 122 L HN 0.319 nan 8.230 nan 0.000 0.425 123 N N 1.519 120.117 118.700 -0.169 0.000 2.524 123 N HA 0.232 4.972 4.740 -0.000 0.000 0.283 123 N C 0.934 176.412 175.510 -0.053 0.000 1.142 123 N CA 0.411 53.366 53.050 -0.159 0.000 0.984 123 N CB 1.208 39.549 38.487 -0.243 0.000 1.155 123 N HN 0.776 nan 8.380 nan 0.000 0.467 124 T N -1.971 112.599 114.554 0.026 0.000 3.023 124 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 124 T C 0.583 175.378 174.700 0.157 0.000 1.093 124 T CA 0.412 62.593 62.100 0.135 0.000 1.129 124 T CB 0.105 69.125 68.868 0.253 0.000 0.899 124 T HN 0.121 nan 8.240 nan 0.000 0.491 125 V N 1.927 121.870 119.914 0.050 0.000 2.459 125 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 125 V C 0.718 176.612 176.094 -0.334 0.000 1.029 125 V CA -0.764 61.540 62.300 0.007 0.000 0.874 125 V CB 1.769 33.656 31.823 0.108 0.000 0.985 125 V HN 0.324 nan 8.190 nan 0.000 0.438 126 L N 3.408 124.047 121.223 -0.973 0.000 2.607 126 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 126 L C 0.841 177.267 176.870 -0.740 0.000 1.123 126 L CA 0.395 54.587 54.840 -1.081 0.000 0.890 126 L CB 0.293 41.381 42.059 -1.619 0.000 1.103 126 L HN 0.896 nan 8.230 nan 0.000 0.468 127 T N -3.367 110.946 114.554 -0.402 0.000 2.841 127 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 127 T C -0.898 173.840 174.700 0.063 0.000 1.166 127 T CA -0.764 61.360 62.100 0.040 0.000 1.007 127 T CB 2.851 71.967 68.868 0.413 0.000 1.253 127 T HN -0.229 nan 8.240 nan 0.000 0.511 128 V N -0.012 119.837 119.914 -0.108 0.000 3.000 128 V HA 0.537 4.657 4.120 -0.000 0.000 0.300 128 V C -1.168 174.694 176.094 -0.388 0.000 1.251 128 V CA -0.769 61.325 62.300 -0.343 0.000 0.972 128 V CB 1.991 33.772 31.823 -0.071 0.000 1.065 128 V HN 1.209 nan 8.190 nan 0.000 0.431 129 E N 3.650 123.548 120.200 -0.503 0.000 2.331 129 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 129 E C -0.017 176.492 176.600 -0.153 0.000 1.036 129 E CA -0.349 55.889 56.400 -0.271 0.000 0.864 129 E CB 1.039 30.648 29.700 -0.151 0.000 1.035 129 E HN 0.770 nan 8.360 nan 0.000 0.408 130 Q N 2.872 122.563 119.800 -0.182 0.000 2.308 130 Q HA -0.083 4.257 4.340 -0.000 0.000 0.313 130 Q C 0.703 176.719 176.000 0.027 0.000 1.075 130 Q CA 1.270 57.088 55.803 0.025 0.000 0.995 130 Q CB -0.004 28.715 28.738 -0.031 0.000 1.107 130 Q HN 0.902 nan 8.270 nan 0.000 0.380 131 G N 3.742 112.602 108.800 0.100 0.000 2.189 131 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 131 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 131 G C 0.034 174.688 174.900 -0.411 0.000 0.975 131 G CA 0.575 45.631 45.100 -0.073 0.000 0.644 131 G HN 0.600 nan 8.290 nan 0.000 0.537 132 M N 1.173 120.510 119.600 -0.438 0.000 2.016 132 M HA 0.623 5.103 4.480 -0.000 0.000 0.315 132 M C 0.501 176.582 176.300 -0.365 0.000 0.930 132 M CA -0.223 54.880 55.300 -0.330 0.000 0.899 132 M CB 1.770 34.283 32.600 -0.145 0.000 1.401 132 M HN 0.410 nan 8.290 nan 0.000 0.386 133 A N 1.596 124.146 122.820 -0.451 0.000 2.567 133 A HA 0.097 4.417 4.320 -0.000 0.000 0.240 133 A C 0.755 178.233 177.584 -0.176 0.000 1.053 133 A CA 0.484 52.332 52.037 -0.316 0.000 0.755 133 A CB -0.267 18.578 19.000 -0.259 0.000 0.978 133 A HN 0.993 nan 8.150 nan 0.000 0.507 134 H N 0.972 120.032 119.070 -0.018 0.000 3.211 134 H HA -0.222 4.334 4.556 -0.000 0.000 0.240 134 H C 1.681 177.030 175.328 0.036 0.000 1.148 134 H CA 1.221 57.270 56.048 0.001 0.000 1.160 134 H CB -2.105 27.651 29.762 -0.010 0.000 1.232 134 H HN 0.992 nan 8.280 nan 0.000 0.321 135 S N -0.240 115.505 115.700 0.075 0.000 2.400 135 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 135 S C 1.271 176.071 174.600 0.333 0.000 1.025 135 S CA 1.529 59.802 58.200 0.122 0.000 0.993 135 S CB -0.329 62.873 63.200 0.004 0.000 0.808 135 S HN 0.785 nan 8.310 nan 0.000 0.478 136 H N 0.248 119.418 119.070 0.166 0.000 2.487 136 H HA 0.549 5.104 4.556 -0.001 0.000 0.290 136 H C 1.912 177.363 175.328 0.205 0.000 1.081 136 H CA -0.072 56.108 56.048 0.221 0.000 1.116 136 H CB 0.213 30.194 29.762 0.363 0.000 1.560 136 H HN 0.516 nan 8.280 nan 0.000 0.548 137 A N 1.151 124.131 122.820 0.266 0.000 1.978 137 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 137 A C 1.275 178.950 177.584 0.152 0.000 1.170 137 A CA 1.427 53.589 52.037 0.207 0.000 0.636 137 A CB -0.266 18.832 19.000 0.163 0.000 0.810 137 A HN 0.451 nan 8.150 nan 0.000 0.448 138 N N -1.060 117.686 118.700 0.076 0.000 2.535 138 N HA 0.158 4.898 4.740 -0.000 0.000 0.294 138 N C 0.437 175.889 175.510 -0.095 0.000 1.408 138 N CA 0.529 53.582 53.050 0.005 0.000 0.927 138 N CB 0.681 39.159 38.487 -0.015 0.000 1.276 138 N HN 0.466 nan 8.380 nan 0.000 0.505 139 T N -4.265 110.226 114.554 -0.105 0.000 3.054 139 T HA 0.358 4.708 4.350 -0.000 0.000 0.255 139 T C 1.471 176.028 174.700 -0.238 0.000 1.035 139 T CA 0.376 62.291 62.100 -0.309 0.000 0.941 139 T CB 0.659 69.271 68.868 -0.426 0.000 1.026 139 T HN 0.229 nan 8.240 nan 0.000 0.533 140 G N 0.289 109.054 108.800 -0.059 0.000 2.231 140 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 140 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 140 G C 0.757 175.791 174.900 0.223 0.000 0.996 140 G CA -0.109 45.036 45.100 0.076 0.000 0.645 140 G HN 0.482 nan 8.290 nan 0.000 0.498 141 W N 1.213 122.639 121.300 0.211 0.000 2.342 141 W HA 0.064 4.725 4.660 0.001 0.000 0.297 141 W C 2.431 179.137 176.519 0.311 0.000 1.213 141 W CA 1.138 58.656 57.345 0.288 0.000 1.251 141 W CB 0.097 29.682 29.460 0.208 0.000 1.136 141 W HN 0.219 nan 8.180 nan 0.000 0.526 142 E N -0.354 120.107 120.200 0.434 0.000 2.150 142 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 142 E C 1.954 178.675 176.600 0.202 0.000 0.985 142 E CA 1.668 58.243 56.400 0.293 0.000 0.814 142 E CB -0.702 29.130 29.700 0.220 0.000 0.752 142 E HN 0.262 nan 8.360 nan 0.000 0.466 143 T N 1.403 116.039 114.554 0.137 0.000 2.708 143 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 143 T C 1.583 176.338 174.700 0.093 0.000 1.037 143 T CA 1.216 63.272 62.100 -0.073 0.000 1.146 143 T CB -0.462 68.113 68.868 -0.489 0.000 0.865 143 T HN 0.152 nan 8.240 nan 0.000 0.435 144 F N 2.745 122.883 119.950 0.314 0.000 2.069 144 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 144 F C 2.612 178.639 175.800 0.378 0.000 1.113 144 F CA 1.954 60.279 58.000 0.542 0.000 1.214 144 F CB -1.030 38.474 39.000 0.841 0.000 0.978 144 F HN 0.246 nan 8.300 nan 0.000 0.474 145 T N -2.831 111.843 114.554 0.201 0.000 3.035 145 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 145 T C 1.578 176.292 174.700 0.023 0.000 1.109 145 T CA 1.094 63.211 62.100 0.029 0.000 1.119 145 T CB -0.560 68.416 68.868 0.180 0.000 0.900 145 T HN 0.197 nan 8.240 nan 0.000 0.503 146 D N 1.450 121.878 120.400 0.047 0.000 2.117 146 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 146 D C 2.440 178.743 176.300 0.006 0.000 0.987 146 D CA 0.831 54.840 54.000 0.016 0.000 0.829 146 D CB -0.132 40.667 40.800 -0.002 0.000 0.961 146 D HN 0.257 nan 8.370 nan 0.000 0.460 147 R N 0.570 121.065 120.500 -0.008 0.000 2.096 147 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 147 R C 2.413 178.730 176.300 0.028 0.000 1.127 147 R CA 0.299 56.405 56.100 0.011 0.000 0.968 147 R CB -1.048 29.280 30.300 0.048 0.000 0.861 147 R HN 0.192 nan 8.270 nan 0.000 0.440 148 V N 1.777 121.654 119.914 -0.061 0.000 2.261 148 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 148 V C 2.470 178.722 176.094 0.263 0.000 1.047 148 V CA 1.537 63.898 62.300 0.102 0.000 1.015 148 V CB -0.405 31.403 31.823 -0.024 0.000 0.642 148 V HN 0.124 nan 8.190 nan 0.000 0.446 149 I N 0.484 121.149 120.570 0.159 0.000 2.286 149 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 149 I C 2.371 178.564 176.117 0.128 0.000 1.115 149 I CA 2.067 63.467 61.300 0.167 0.000 1.392 149 I CB -1.246 36.797 38.000 0.073 0.000 1.065 149 I HN 0.442 nan 8.210 nan 0.000 0.418 150 D N 0.982 121.433 120.400 0.085 0.000 2.144 150 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 150 D C 2.202 178.561 176.300 0.099 0.000 0.984 150 D CA 1.522 55.554 54.000 0.054 0.000 0.834 150 D CB 0.210 41.028 40.800 0.030 0.000 0.955 150 D HN 0.266 nan 8.370 nan 0.000 0.465 151 A N 0.022 122.966 122.820 0.207 0.000 1.877 151 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 151 A C 2.406 180.274 177.584 0.474 0.000 1.186 151 A CA 1.162 53.393 52.037 0.324 0.000 0.620 151 A CB -0.876 18.333 19.000 0.347 0.000 0.822 151 A HN 0.357 nan 8.150 nan 0.000 0.443 152 L N -0.365 121.149 121.223 0.486 0.000 2.046 152 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 152 L C 2.555 179.528 176.870 0.171 0.000 1.077 152 L CA 1.636 56.662 54.840 0.311 0.000 0.747 152 L CB -0.605 41.611 42.059 0.263 0.000 0.896 152 L HN 0.503 nan 8.230 nan 0.000 0.432 153 N N -0.552 118.222 118.700 0.123 0.000 2.084 153 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 153 N C 1.923 177.545 175.510 0.186 0.000 1.030 153 N CA 1.404 54.507 53.050 0.088 0.000 0.849 153 N CB 0.066 38.549 38.487 -0.007 0.000 1.012 153 N HN 0.219 nan 8.380 nan 0.000 0.423 154 Q N -0.847 118.947 119.800 -0.011 0.000 2.163 154 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 154 Q C 0.774 176.641 176.000 -0.222 0.000 0.954 154 Q CA 1.072 56.741 55.803 -0.225 0.000 0.851 154 Q CB -0.167 28.252 28.738 -0.533 0.000 0.928 154 Q HN 0.656 nan 8.270 nan 0.000 0.459 155 H N -0.338 118.875 119.070 0.238 0.000 2.594 155 H HA 0.318 4.874 4.556 -0.000 0.000 0.279 155 H C 0.156 175.638 175.328 0.256 0.000 1.042 155 H CA 0.003 56.199 56.048 0.247 0.000 1.177 155 H CB 0.931 30.843 29.762 0.250 0.000 1.524 155 H HN -0.077 nan 8.280 nan 0.000 0.537 156 R N 0.741 121.402 120.500 0.269 0.000 2.888 156 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 156 R C -0.236 176.183 176.300 0.198 0.000 1.020 156 R CA -0.706 55.484 56.100 0.150 0.000 0.963 156 R CB 1.558 31.843 30.300 -0.024 0.000 1.197 156 R HN 0.127 nan 8.270 nan 0.000 0.481 157 N N -0.791 117.956 118.700 0.077 0.000 2.229 157 N HA 0.314 5.054 4.740 -0.000 0.000 0.298 157 N C 0.127 175.593 175.510 -0.074 0.000 1.114 157 N CA 0.140 53.122 53.050 -0.113 0.000 0.776 157 N CB 2.333 40.748 38.487 -0.120 0.000 1.501 157 N HN 0.727 nan 8.380 nan 0.000 0.474 158 G N 0.735 109.405 108.800 -0.217 0.000 2.147 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 158 G C 0.033 174.962 174.900 0.048 0.000 1.005 158 G CA 0.019 45.052 45.100 -0.111 0.000 0.713 158 G HN 0.418 nan 8.290 nan 0.000 0.515 159 L N -0.460 120.907 121.223 0.239 0.000 2.452 159 L HA 0.476 4.816 4.340 -0.000 0.000 0.267 159 L C 0.785 177.657 176.870 0.004 0.000 1.188 159 L CA -0.563 54.277 54.840 -0.000 0.000 0.821 159 L CB 0.511 42.384 42.059 -0.311 0.000 1.102 159 L HN 0.014 nan 8.230 nan 0.000 0.470 160 I N 1.923 122.432 120.570 -0.103 0.000 2.321 160 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 160 I C -0.457 175.534 176.117 -0.209 0.000 0.998 160 I CA 0.333 61.624 61.300 -0.015 0.000 1.227 160 I CB 0.758 38.769 38.000 0.019 0.000 1.368 160 I HN 0.167 nan 8.210 nan 0.000 0.466 161 F N 6.457 126.370 119.950 -0.062 0.000 2.411 161 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 161 F C -0.064 175.641 175.800 -0.158 0.000 1.123 161 F CA -0.620 57.314 58.000 -0.111 0.000 1.044 161 F CB 0.994 39.931 39.000 -0.105 0.000 1.135 161 F HN 0.124 nan 8.300 nan 0.000 0.461 162 L N 5.935 127.096 121.223 -0.103 0.000 2.272 162 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 162 L C -0.758 175.872 176.870 -0.399 0.000 1.045 162 L CA -0.341 54.328 54.840 -0.285 0.000 0.842 162 L CB 0.485 42.264 42.059 -0.467 0.000 1.224 162 L HN 0.513 nan 8.230 nan 0.000 0.430 163 L N 3.287 124.456 121.223 -0.090 0.000 2.277 163 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 163 L C -0.956 176.079 176.870 0.275 0.000 1.028 163 L CA -0.380 54.477 54.840 0.028 0.000 0.835 163 L CB 0.800 42.904 42.059 0.074 0.000 1.215 163 L HN 0.524 nan 8.230 nan 0.000 0.425 164 W N 3.637 125.042 121.300 0.175 0.000 2.294 164 W HA 0.639 5.299 4.660 -0.001 0.000 0.314 164 W C 0.724 177.353 176.519 0.184 0.000 1.044 164 W CA -0.784 56.650 57.345 0.147 0.000 1.284 164 W CB 0.975 30.452 29.460 0.027 0.000 1.231 164 W HN 0.686 nan 8.180 nan 0.000 0.419 165 G N 1.379 110.417 108.800 0.397 0.000 2.712 165 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.683 165 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.683 165 G C 0.769 175.824 174.900 0.258 0.000 1.320 165 G CA -0.220 45.079 45.100 0.332 0.000 0.847 165 G HN 0.681 nan 8.290 nan 0.000 0.553 166 S N -1.063 114.764 115.700 0.211 0.000 2.387 166 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 166 S C 1.760 176.452 174.600 0.153 0.000 1.026 166 S CA 1.831 60.123 58.200 0.153 0.000 0.972 166 S CB -0.422 62.850 63.200 0.120 0.000 0.814 166 S HN 0.998 nan 8.310 nan 0.000 0.477 167 H N 1.966 121.110 119.070 0.123 0.000 2.321 167 H HA 0.023 4.578 4.556 -0.001 0.000 0.300 167 H C 2.312 177.705 175.328 0.107 0.000 1.087 167 H CA 1.748 57.860 56.048 0.107 0.000 1.319 167 H CB -0.524 29.313 29.762 0.124 0.000 1.379 167 H HN 0.546 nan 8.280 nan 0.000 0.501 168 A N 0.683 123.627 122.820 0.207 0.000 1.930 168 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 168 A C 2.423 180.031 177.584 0.040 0.000 1.175 168 A CA 1.379 53.494 52.037 0.130 0.000 0.627 168 A CB -0.424 18.695 19.000 0.199 0.000 0.815 168 A HN 0.543 nan 8.150 nan 0.000 0.443 169 Q N -0.698 119.141 119.800 0.064 0.000 2.123 169 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 169 Q C 2.166 178.150 176.000 -0.026 0.000 0.966 169 Q CA 1.592 57.414 55.803 0.031 0.000 0.845 169 Q CB -0.136 28.644 28.738 0.070 0.000 0.907 169 Q HN 0.705 nan 8.270 nan 0.000 0.439 170 K N 1.015 121.386 120.400 -0.047 0.000 2.097 170 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 170 K C 1.989 178.515 176.600 -0.124 0.000 1.050 170 K CA 1.239 57.475 56.287 -0.085 0.000 0.938 170 K CB 0.085 32.526 32.500 -0.099 0.000 0.718 170 K HN -0.145 nan 8.250 nan 0.000 0.442 171 K N 0.107 120.405 120.400 -0.170 0.000 2.152 171 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 171 K C 1.435 177.967 176.600 -0.113 0.000 1.048 171 K CA 1.705 57.903 56.287 -0.149 0.000 0.933 171 K CB -0.375 32.046 32.500 -0.132 0.000 0.721 171 K HN 0.290 nan 8.250 nan 0.000 0.447 172 G N 0.351 109.078 108.800 -0.122 0.000 3.371 172 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.248 172 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.248 172 G C 0.814 175.610 174.900 -0.173 0.000 1.161 172 G CA 0.008 44.992 45.100 -0.193 0.000 0.796 172 G HN 0.553 nan 8.290 nan 0.000 0.539 173 Q N -0.533 119.197 119.800 -0.117 0.000 2.291 173 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 173 Q C 1.807 177.753 176.000 -0.090 0.000 0.976 173 Q CA 0.901 56.651 55.803 -0.089 0.000 0.875 173 Q CB -0.264 28.436 28.738 -0.064 0.000 0.927 173 Q HN 0.496 nan 8.270 nan 0.000 0.450 174 M N 0.593 120.129 119.600 -0.106 0.000 2.371 174 M HA 0.298 4.778 4.480 -0.000 0.000 0.246 174 M C -0.020 176.212 176.300 -0.114 0.000 1.103 174 M CA -0.190 55.056 55.300 -0.090 0.000 1.010 174 M CB 0.565 33.122 32.600 -0.071 0.000 1.457 174 M HN 0.077 nan 8.290 nan 0.000 0.486 175 I N 1.855 122.312 120.570 -0.188 0.000 2.683 175 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 175 I C 0.618 176.673 176.117 -0.104 0.000 1.175 175 I CA 0.072 61.230 61.300 -0.237 0.000 1.429 175 I CB 0.150 37.829 38.000 -0.534 0.000 1.371 175 I HN 0.044 nan 8.210 nan 0.000 0.569 176 D N 6.917 127.315 120.400 -0.003 0.000 2.342 176 D HA 0.031 4.671 4.640 -0.000 0.000 0.260 176 D C 1.029 177.335 176.300 0.009 0.000 1.278 176 D CA 0.067 54.072 54.000 0.007 0.000 0.910 176 D CB 0.615 41.422 40.800 0.011 0.000 1.079 176 D HN 0.402 nan 8.370 nan 0.000 0.496 177 R N 2.364 122.856 120.500 -0.015 0.000 2.316 177 R HA -0.031 4.309 4.340 -0.000 0.000 0.202 177 R C 1.691 177.993 176.300 0.003 0.000 1.029 177 R CA 0.643 56.743 56.100 0.000 0.000 1.018 177 R CB 0.373 30.672 30.300 -0.001 0.000 0.888 177 R HN 0.560 nan 8.270 nan 0.000 0.471 178 Q N -0.227 119.558 119.800 -0.025 0.000 2.165 178 Q HA 0.036 4.376 4.340 -0.000 0.000 0.197 178 Q C 1.784 177.725 176.000 -0.098 0.000 0.952 178 Q CA 0.734 56.519 55.803 -0.031 0.000 0.848 178 Q CB 0.342 29.063 28.738 -0.029 0.000 0.931 178 Q HN 0.229 nan 8.270 nan 0.000 0.470 179 R N -0.639 119.753 120.500 -0.181 0.000 2.161 179 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 179 R C 0.359 176.265 176.300 -0.657 0.000 1.055 179 R CA 0.576 56.452 56.100 -0.374 0.000 0.996 179 R CB 0.351 30.407 30.300 -0.408 0.000 0.901 179 R HN 0.206 nan 8.270 nan 0.000 0.456 180 H N -0.770 118.167 119.070 -0.221 0.000 2.797 180 H HA 0.303 4.859 4.556 0.000 0.000 0.372 180 H C -0.581 174.562 175.328 -0.309 0.000 1.168 180 H CA -0.703 55.172 56.048 -0.288 0.000 1.163 180 H CB 1.535 31.343 29.762 0.076 0.000 1.778 180 H HN 0.040 nan 8.280 nan 0.000 0.551 181 H N 1.201 120.418 119.070 0.245 0.000 2.623 181 H HA 0.271 4.827 4.556 0.000 0.000 0.299 181 H C -0.309 175.103 175.328 0.139 0.000 1.052 181 H CA -0.463 55.659 56.048 0.124 0.000 1.231 181 H CB 0.837 30.633 29.762 0.057 0.000 1.389 181 H HN 0.122 nan 8.280 nan 0.000 0.469 182 V N 5.718 125.737 119.914 0.174 0.000 2.394 182 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 182 V C 0.326 176.440 176.094 0.033 0.000 1.031 182 V CA -0.643 61.723 62.300 0.110 0.000 0.881 182 V CB 1.651 33.496 31.823 0.036 0.000 0.982 182 V HN 0.523 nan 8.190 nan 0.000 0.451 183 L N 5.742 126.937 121.223 -0.046 0.000 2.341 183 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 183 L C -0.450 176.431 176.870 0.018 0.000 1.005 183 L CA -0.425 54.304 54.840 -0.185 0.000 0.818 183 L CB 1.850 43.491 42.059 -0.697 0.000 1.259 183 L HN 0.505 nan 8.230 nan 0.000 0.418 184 M N 2.871 122.592 119.600 0.202 0.000 2.364 184 M HA 0.808 5.288 4.480 -0.000 0.000 0.334 184 M C -0.369 176.179 176.300 0.413 0.000 1.107 184 M CA -0.240 55.252 55.300 0.320 0.000 0.988 184 M CB 2.336 35.042 32.600 0.177 0.000 1.673 184 M HN 0.752 nan 8.290 nan 0.000 0.441 185 A N 3.423 126.488 122.820 0.408 0.000 2.610 185 A HA 0.923 5.243 4.320 -0.000 0.000 0.291 185 A C -3.074 174.650 177.584 0.233 0.000 1.086 185 A CA -1.496 50.636 52.037 0.158 0.000 0.677 185 A CB 1.219 20.084 19.000 -0.225 0.000 1.278 185 A HN 0.456 nan 8.150 nan 0.000 0.414 186 P HA 0.127 nan 4.420 nan 0.000 0.272 186 P C -0.482 176.919 177.300 0.168 0.000 1.240 186 P CA -0.053 63.154 63.100 0.178 0.000 0.791 186 P CB 0.223 31.997 31.700 0.124 0.000 0.978 187 H N 3.350 122.475 119.070 0.092 0.000 3.001 187 H HA -0.006 4.551 4.556 0.001 0.000 0.334 187 H C -1.378 173.753 175.328 -0.329 0.000 1.034 187 H CA -0.876 55.180 56.048 0.013 0.000 1.420 187 H CB 0.529 30.358 29.762 0.112 0.000 1.405 187 H HN 0.259 nan 8.280 nan 0.000 0.593 188 P HA -0.071 nan 4.420 nan 0.000 0.245 188 P C 0.530 177.630 177.300 -0.334 0.000 1.212 188 P CA 0.140 62.557 63.100 -1.138 0.000 0.774 188 P CB 0.071 30.662 31.700 -1.848 0.000 0.999 189 S N 1.747 117.576 115.700 0.215 0.000 2.558 189 S HA 0.016 4.486 4.470 -0.000 0.000 0.287 189 S C -1.154 173.482 174.600 0.060 0.000 1.321 189 S CA -0.680 57.625 58.200 0.175 0.000 1.048 189 S CB 0.029 63.303 63.200 0.122 0.000 0.844 189 S HN -0.047 nan 8.310 nan 0.000 0.512 190 P HA -0.093 nan 4.420 nan 0.000 0.220 190 P C 1.209 178.584 177.300 0.125 0.000 1.144 190 P CA 1.092 64.265 63.100 0.122 0.000 0.800 190 P CB -0.050 31.712 31.700 0.104 0.000 0.772 191 L N -1.096 120.173 121.223 0.078 0.000 2.275 191 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 191 L C 1.747 178.663 176.870 0.077 0.000 1.119 191 L CA 1.882 56.760 54.840 0.064 0.000 0.790 191 L CB -0.581 41.498 42.059 0.033 0.000 0.919 191 L HN 0.177 nan 8.230 nan 0.000 0.443 192 S N -3.045 112.706 115.700 0.084 0.000 2.744 192 S HA 0.257 4.727 4.470 -0.000 0.000 0.265 192 S C 1.667 176.306 174.600 0.065 0.000 1.065 192 S CA 0.177 58.429 58.200 0.086 0.000 1.191 192 S CB 0.428 63.686 63.200 0.096 0.000 1.150 192 S HN 0.133 nan 8.310 nan 0.000 0.646 193 A N 2.377 125.202 122.820 0.009 0.000 1.940 193 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 193 A C 1.836 179.335 177.584 -0.140 0.000 1.176 193 A CA 1.534 53.506 52.037 -0.109 0.000 0.631 193 A CB -0.999 17.831 19.000 -0.283 0.000 0.814 193 A HN 0.727 nan 8.150 nan 0.000 0.446 194 H N -1.193 117.900 119.070 0.040 0.000 2.539 194 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 194 H C 0.468 175.808 175.328 0.020 0.000 0.982 194 H CA 0.427 56.490 56.048 0.026 0.000 1.146 194 H CB 0.196 29.968 29.762 0.017 0.000 1.382 194 H HN 0.464 nan 8.280 nan 0.000 0.577 195 R N 0.045 120.606 120.500 0.101 0.000 2.767 195 R HA 0.243 4.583 4.340 -0.000 0.000 0.377 195 R C 0.545 176.869 176.300 0.039 0.000 1.151 195 R CA 0.172 56.313 56.100 0.068 0.000 1.046 195 R CB 1.010 31.353 30.300 0.071 0.000 1.404 195 R HN 0.332 nan 8.270 nan 0.000 0.580 196 G N -0.002 108.805 108.800 0.012 0.000 2.485 196 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.181 196 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.181 196 G C 0.322 175.169 174.900 -0.088 0.000 0.999 196 G CA -0.398 44.684 45.100 -0.030 0.000 0.721 196 G HN 0.338 nan 8.290 nan 0.000 0.486 197 F N 1.652 121.470 119.950 -0.219 0.000 2.098 197 F HA 0.456 4.984 4.527 0.000 0.000 0.294 197 F C 1.307 176.894 175.800 -0.355 0.000 1.107 197 F CA 0.634 58.417 58.000 -0.362 0.000 1.234 197 F CB -0.079 38.666 39.000 -0.425 0.000 1.002 197 F HN 0.025 nan 8.300 nan 0.000 0.472 198 L N 1.152 122.241 121.223 -0.224 0.000 2.534 198 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 198 L C 1.320 178.024 176.870 -0.277 0.000 1.178 198 L CA 0.739 55.414 54.840 -0.274 0.000 0.907 198 L CB -0.205 41.758 42.059 -0.161 0.000 1.164 198 L HN 0.630 nan 8.230 nan 0.000 0.482 199 G N 1.541 110.153 108.800 -0.315 0.000 2.194 199 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.236 199 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.236 199 G C 0.942 175.661 174.900 -0.301 0.000 0.987 199 G CA 0.240 45.193 45.100 -0.245 0.000 0.635 199 G HN 0.869 nan 8.290 nan 0.000 0.520 200 C N 0.349 119.349 119.300 -0.500 0.000 2.432 200 C HA 0.369 4.829 4.460 -0.000 0.000 0.282 200 C C 1.860 176.642 174.990 -0.347 0.000 1.388 200 C CA 1.028 59.736 59.018 -0.516 0.000 1.777 200 C CB -0.961 26.205 27.740 -0.956 0.000 1.882 200 C HN 0.793 nan 8.230 nan 0.000 0.520 201 R N -0.155 120.136 120.500 -0.349 0.000 3.516 201 R HA -0.231 4.109 4.340 -0.000 0.000 0.271 201 R C 0.544 176.743 176.300 -0.168 0.000 1.098 201 R CA 1.052 57.031 56.100 -0.201 0.000 0.732 201 R CB -2.794 27.438 30.300 -0.114 0.000 1.152 201 R HN 0.793 nan 8.270 nan 0.000 0.455 202 H N -1.240 117.502 119.070 -0.547 0.000 2.457 202 H HA -0.087 4.469 4.556 -0.000 0.000 0.294 202 H C 1.466 176.401 175.328 -0.655 0.000 1.064 202 H CA 1.356 57.048 56.048 -0.592 0.000 1.330 202 H CB 0.020 29.389 29.762 -0.655 0.000 1.395 202 H HN 0.244 nan 8.280 nan 0.000 0.541 203 F N 0.399 120.182 119.950 -0.278 0.000 2.187 203 F HA -0.151 4.376 4.527 -0.000 0.000 0.295 203 F C 2.891 178.610 175.800 -0.135 0.000 1.091 203 F CA 0.938 58.590 58.000 -0.579 0.000 1.308 203 F CB -0.554 37.694 39.000 -1.253 0.000 1.030 203 F HN 0.107 nan 8.300 nan 0.000 0.487 204 S N 0.452 116.170 115.700 0.029 0.000 2.368 204 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 204 S C 1.887 176.514 174.600 0.044 0.000 1.029 204 S CA 1.046 59.286 58.200 0.068 0.000 0.988 204 S CB -0.616 62.599 63.200 0.025 0.000 0.838 204 S HN 0.349 nan 8.310 nan 0.000 0.462 205 K N 0.858 121.250 120.400 -0.014 0.000 2.032 205 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 205 K C 2.457 179.047 176.600 -0.016 0.000 1.048 205 K CA 1.763 58.031 56.287 -0.032 0.000 0.927 205 K CB -0.802 31.657 32.500 -0.067 0.000 0.712 205 K HN 0.395 nan 8.250 nan 0.000 0.441 206 T N 1.579 116.137 114.554 0.006 0.000 2.665 206 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 206 T C 1.592 176.354 174.700 0.105 0.000 1.035 206 T CA 1.682 63.828 62.100 0.076 0.000 1.151 206 T CB -0.332 68.668 68.868 0.220 0.000 0.862 206 T HN 0.205 nan 8.240 nan 0.000 0.438 207 N N 0.820 119.623 118.700 0.171 0.000 2.166 207 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 207 N C 1.945 177.483 175.510 0.046 0.000 1.019 207 N CA 0.661 53.783 53.050 0.119 0.000 0.856 207 N CB -0.432 38.161 38.487 0.178 0.000 0.993 207 N HN 0.352 nan 8.380 nan 0.000 0.426 208 Q N 0.901 120.719 119.800 0.030 0.000 2.084 208 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 208 Q C 2.061 178.040 176.000 -0.035 0.000 0.978 208 Q CA 1.010 56.809 55.803 -0.005 0.000 0.844 208 Q CB -0.239 28.490 28.738 -0.015 0.000 0.898 208 Q HN 0.395 nan 8.270 nan 0.000 0.426 209 L N 0.215 121.407 121.223 -0.052 0.000 2.093 209 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 209 L C 2.585 179.423 176.870 -0.054 0.000 1.085 209 L CA 0.661 55.438 54.840 -0.105 0.000 0.755 209 L CB -0.408 41.565 42.059 -0.143 0.000 0.904 209 L HN 0.187 nan 8.230 nan 0.000 0.435 210 L N -0.841 120.373 121.223 -0.015 0.000 2.017 210 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 210 L C 2.747 179.608 176.870 -0.015 0.000 1.073 210 L CA 1.350 56.184 54.840 -0.009 0.000 0.745 210 L CB -0.578 41.471 42.059 -0.016 0.000 0.894 210 L HN 0.323 nan 8.230 nan 0.000 0.432 211 Q N -0.222 119.569 119.800 -0.015 0.000 2.135 211 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 211 Q C 2.370 178.359 176.000 -0.018 0.000 0.981 211 Q CA 1.576 57.371 55.803 -0.014 0.000 0.856 211 Q CB -0.297 28.436 28.738 -0.008 0.000 0.902 211 Q HN 0.576 nan 8.270 nan 0.000 0.425 212 A N 0.885 123.687 122.820 -0.029 0.000 2.019 212 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 212 A C 1.741 179.312 177.584 -0.022 0.000 1.164 212 A CA 1.194 53.210 52.037 -0.035 0.000 0.644 212 A CB -0.186 18.776 19.000 -0.064 0.000 0.805 212 A HN 0.348 nan 8.150 nan 0.000 0.449 213 Q N -1.847 117.945 119.800 -0.013 0.000 2.360 213 Q HA 0.264 4.604 4.340 -0.000 0.000 0.202 213 Q C 1.001 176.999 176.000 -0.002 0.000 0.915 213 Q CA 0.304 56.109 55.803 0.003 0.000 0.943 213 Q CB 0.267 29.019 28.738 0.023 0.000 1.064 213 Q HN 0.845 nan 8.270 nan 0.000 0.511 214 G N 1.489 110.284 108.800 -0.008 0.000 2.143 214 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 214 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 214 G C 0.023 174.916 174.900 -0.012 0.000 0.991 214 G CA -0.051 45.044 45.100 -0.009 0.000 0.689 214 G HN 0.298 nan 8.290 nan 0.000 0.522 215 I N 1.092 121.654 120.570 -0.015 0.000 2.437 215 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 215 I C 1.090 177.189 176.117 -0.030 0.000 0.984 215 I CA -0.615 60.672 61.300 -0.022 0.000 1.214 215 I CB 1.714 39.700 38.000 -0.023 0.000 1.365 215 I HN 0.275 nan 8.210 nan 0.000 0.469 216 A N 8.371 131.169 122.820 -0.037 0.000 2.511 216 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 216 A C -2.175 175.367 177.584 -0.069 0.000 1.069 216 A CA -0.815 51.194 52.037 -0.046 0.000 0.763 216 A CB -0.689 18.283 19.000 -0.047 0.000 1.001 216 A HN 0.446 nan 8.150 nan 0.000 0.498 217 P HA 0.199 nan 4.420 nan 0.000 0.274 217 P C -0.413 176.768 177.300 -0.198 0.000 1.237 217 P CA -0.333 62.712 63.100 -0.093 0.000 0.793 217 P CB 0.489 32.166 31.700 -0.039 0.000 0.977 218 I N 1.853 122.201 120.570 -0.371 0.000 2.496 218 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 218 I C 1.102 176.825 176.117 -0.657 0.000 1.080 218 I CA -0.249 60.622 61.300 -0.716 0.000 1.404 218 I CB -0.983 36.088 38.000 -1.549 0.000 1.403 218 I HN 0.379 nan 8.210 nan 0.000 0.539 219 N N 6.085 124.545 118.700 -0.401 0.000 2.415 219 N HA 0.021 4.761 4.740 -0.000 0.000 0.250 219 N C 0.406 175.818 175.510 -0.163 0.000 1.127 219 N CA -0.147 52.797 53.050 -0.177 0.000 0.945 219 N CB 0.260 38.722 38.487 -0.042 0.000 1.196 219 N HN 0.453 nan 8.380 nan 0.000 0.499 220 W N 1.347 122.670 121.300 0.039 0.000 2.800 220 W HA 0.065 4.724 4.660 -0.000 0.000 0.249 220 W C 0.900 177.749 176.519 0.551 0.000 1.294 220 W CA -0.450 56.913 57.345 0.031 0.000 1.402 220 W CB 0.104 29.461 29.460 -0.172 0.000 1.126 220 W HN 0.467 nan 8.180 nan 0.000 0.652 221 Q N 2.272 122.415 119.800 0.571 0.000 2.263 221 Q HA 0.110 4.450 4.340 -0.000 0.000 0.270 221 Q C -2.293 173.914 176.000 0.345 0.000 1.104 221 Q CA -1.822 54.193 55.803 0.354 0.000 0.909 221 Q CB 0.417 29.207 28.738 0.088 0.000 1.214 221 Q HN -0.143 nan 8.270 nan 0.000 0.400 222 P HA 0.092 nan 4.420 nan 0.000 0.271 222 P C -0.881 176.560 177.300 0.235 0.000 1.216 222 P CA -0.039 63.234 63.100 0.289 0.000 0.771 222 P CB 0.857 32.691 31.700 0.223 0.000 0.864 223 E N 2.162 122.452 120.200 0.150 0.000 2.179 223 E HA 0.368 4.718 4.350 -0.000 0.000 0.275 223 E C 0.049 176.679 176.600 0.050 0.000 0.945 223 E CA -0.798 55.663 56.400 0.100 0.000 0.792 223 E CB 1.325 31.059 29.700 0.057 0.000 1.125 223 E HN 0.371 nan 8.360 nan 0.000 0.397 224 L N 2.251 123.472 121.223 -0.003 0.000 2.439 224 L HA 0.098 4.438 4.340 -0.000 0.000 0.261 224 L C 1.319 178.203 176.870 0.023 0.000 1.153 224 L CA -0.598 54.216 54.840 -0.043 0.000 0.808 224 L CB 0.326 42.281 42.059 -0.173 0.000 1.126 224 L HN 0.481 nan 8.230 nan 0.000 0.460 225 E N 1.465 121.694 120.200 0.049 0.000 2.492 225 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 225 E C -0.640 175.956 176.600 -0.006 0.000 1.047 225 E CA -0.021 56.393 56.400 0.023 0.000 0.968 225 E CB 0.429 30.126 29.700 -0.005 0.000 0.960 225 E HN 0.467 nan 8.360 nan 0.000 0.452 226 S N 0.000 115.700 115.700 0.001 0.000 2.498 226 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 226 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 226 S CB 0.000 63.203 63.200 0.005 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517