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 2oaa_1_B DATA FIRST_RESID -1 DATA SEQUENCE KSMSEYLNLL KEAIQNVVDG GWHETKRKGN TGIGKTFEDL LEKEEDNLDA DATA SEQUENCE PDFHDIEIKT HETAAKSLLT LFTKSPTNPR GANTMLRNRY GKKDEYGNNI DATA SEQUENCE LHQTVSGNRK TNSNSYNYDF KIDIDWESQV VRLEVFDKQD IMIDNSVYWS DATA SEQUENCE FDSLQNQLDK KLKYIAVISA ESKIENEKKY YKYNSANLFT DLTVQSLCRG DATA SEQUENCE IENGDIKVDI RIGAYHSGKK KGKTHDHGTA FRINMEKLLE YGEVKVIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.636 176.600 0.060 0.000 0.988 -1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 -1 K CB 0.000 32.525 32.500 0.042 0.000 1.064 0 S N 1.967 117.718 115.700 0.085 0.000 2.552 0 S HA 0.344 4.814 4.470 -0.000 0.000 0.289 0 S C -0.395 174.334 174.600 0.215 0.000 1.304 0 S CA 0.044 58.334 58.200 0.150 0.000 1.063 0 S CB 0.203 63.504 63.200 0.168 0.000 0.848 0 S HN 0.389 nan 8.310 nan 0.000 0.499 1 M N 2.414 122.098 119.600 0.140 0.000 2.433 1 M HA 0.344 4.823 4.480 -0.000 0.000 0.290 1 M C -0.221 175.969 176.300 -0.184 0.000 1.173 1 M CA -0.972 54.314 55.300 -0.023 0.000 0.905 1 M CB 1.963 34.534 32.600 -0.048 0.000 1.692 1 M HN 0.593 nan 8.290 nan 0.000 0.462 2 S N 1.928 117.264 115.700 -0.607 0.000 2.549 2 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 2 S C 0.924 175.383 174.600 -0.234 0.000 1.320 2 S CA 0.051 57.988 58.200 -0.439 0.000 1.058 2 S CB 0.431 63.274 63.200 -0.595 0.000 0.882 2 S HN 0.602 nan 8.310 nan 0.000 0.498 3 E N 3.545 123.602 120.200 -0.238 0.000 2.409 3 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 3 E C 0.106 176.357 176.600 -0.581 0.000 1.024 3 E CA 1.108 57.240 56.400 -0.446 0.000 0.861 3 E CB -0.076 29.250 29.700 -0.623 0.000 0.788 3 E HN 0.872 nan 8.360 nan 0.000 0.521 4 Y N -0.700 119.535 120.300 -0.108 0.000 2.507 4 Y HA 0.094 4.644 4.550 -0.000 0.000 0.254 4 Y C 1.657 177.580 175.900 0.037 0.000 1.171 4 Y CA -0.355 57.712 58.100 -0.055 0.000 1.238 4 Y CB 0.195 38.591 38.460 -0.106 0.000 1.148 4 Y HN -0.039 nan 8.280 nan 0.000 0.525 5 L N 0.898 122.140 121.223 0.031 0.000 2.046 5 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 5 L C 1.491 178.359 176.870 -0.003 0.000 1.077 5 L CA 2.026 56.859 54.840 -0.011 0.000 0.747 5 L CB -0.700 41.307 42.059 -0.088 0.000 0.896 5 L HN 0.229 nan 8.230 nan 0.000 0.432 6 N N -0.942 117.751 118.700 -0.010 0.000 2.166 6 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 6 N C 1.859 177.386 175.510 0.028 0.000 1.019 6 N CA 1.354 54.401 53.050 -0.005 0.000 0.856 6 N CB -0.228 38.247 38.487 -0.019 0.000 0.993 6 N HN 0.337 nan 8.380 nan 0.000 0.426 7 L N 0.239 121.517 121.223 0.091 0.000 2.093 7 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 7 L C 2.218 179.155 176.870 0.113 0.000 1.085 7 L CA 0.472 55.416 54.840 0.173 0.000 0.755 7 L CB -0.257 41.993 42.059 0.318 0.000 0.904 7 L HN 0.234 nan 8.230 nan 0.000 0.435 8 L N -0.023 121.185 121.223 -0.025 0.000 2.056 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 8 L C 2.489 179.228 176.870 -0.219 0.000 1.078 8 L CA 1.749 56.314 54.840 -0.458 0.000 0.749 8 L CB -0.511 41.233 42.059 -0.524 0.000 0.901 8 L HN 0.086 nan 8.230 nan 0.000 0.433 9 K N -0.347 119.996 120.400 -0.096 0.000 2.044 9 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 9 K C 1.967 178.547 176.600 -0.033 0.000 1.049 9 K CA 2.067 58.324 56.287 -0.050 0.000 0.927 9 K CB -0.271 32.213 32.500 -0.025 0.000 0.713 9 K HN 0.493 nan 8.250 nan 0.000 0.443 10 E N 0.498 120.687 120.200 -0.020 0.000 2.077 10 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 10 E C 2.096 178.691 176.600 -0.009 0.000 0.989 10 E CA 1.040 57.440 56.400 0.000 0.000 0.800 10 E CB -0.118 29.596 29.700 0.022 0.000 0.746 10 E HN 0.345 nan 8.360 nan 0.000 0.452 11 A N 1.140 123.937 122.820 -0.038 0.000 1.902 11 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 11 A C 2.178 179.719 177.584 -0.072 0.000 1.181 11 A CA 1.122 53.120 52.037 -0.065 0.000 0.623 11 A CB -0.577 18.350 19.000 -0.123 0.000 0.818 11 A HN 0.136 nan 8.150 nan 0.000 0.443 12 I N -0.970 119.570 120.570 -0.049 0.000 2.226 12 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 12 I C 2.741 178.892 176.117 0.058 0.000 1.100 12 I CA 1.733 63.064 61.300 0.053 0.000 1.374 12 I CB -0.295 37.741 38.000 0.059 0.000 1.057 12 I HN 0.370 nan 8.210 nan 0.000 0.413 13 Q N 1.242 121.058 119.800 0.028 0.000 2.124 13 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 13 Q C 1.884 177.911 176.000 0.044 0.000 0.977 13 Q CA 1.690 57.515 55.803 0.036 0.000 0.850 13 Q CB -0.166 28.584 28.738 0.021 0.000 0.901 13 Q HN 0.389 nan 8.270 nan 0.000 0.429 14 N N -0.883 117.835 118.700 0.030 0.000 2.166 14 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 14 N C 1.602 177.151 175.510 0.065 0.000 1.019 14 N CA 1.413 54.484 53.050 0.035 0.000 0.856 14 N CB -0.234 38.260 38.487 0.013 0.000 0.993 14 N HN 0.142 nan 8.380 nan 0.000 0.426 15 V N 0.654 120.600 119.914 0.052 0.000 2.307 15 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 15 V C 2.443 178.704 176.094 0.278 0.000 1.045 15 V CA 0.989 63.358 62.300 0.114 0.000 1.024 15 V CB -0.489 31.310 31.823 -0.040 0.000 0.651 15 V HN 0.036 nan 8.190 nan 0.000 0.449 16 V N 0.488 120.523 119.914 0.203 0.000 2.282 16 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 16 V C 2.172 178.326 176.094 0.101 0.000 1.057 16 V CA 2.339 64.737 62.300 0.163 0.000 1.032 16 V CB -0.742 31.143 31.823 0.103 0.000 0.645 16 V HN 0.567 nan 8.190 nan 0.000 0.447 17 D N 0.456 120.906 120.400 0.083 0.000 2.350 17 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 17 D C 2.034 178.366 176.300 0.054 0.000 0.968 17 D CA 1.227 55.257 54.000 0.051 0.000 0.894 17 D CB -0.345 40.481 40.800 0.043 0.000 0.909 17 D HN 0.522 nan 8.370 nan 0.000 0.520 18 G N -0.376 108.493 108.800 0.115 0.000 2.650 18 G HA2 0.250 4.210 3.960 -0.000 0.000 0.214 18 G HA3 0.250 4.210 3.960 -0.000 0.000 0.214 18 G C 1.105 175.936 174.900 -0.115 0.000 1.136 18 G CA 0.573 45.732 45.100 0.099 0.000 0.789 18 G HN 0.532 nan 8.290 nan 0.000 0.536 19 G N -0.501 108.218 108.800 -0.136 0.000 2.527 19 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 19 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 19 G C -0.180 174.441 174.900 -0.464 0.000 1.175 19 G CA -0.052 44.873 45.100 -0.291 0.000 0.962 19 G HN 0.398 nan 8.290 nan 0.000 0.560 20 W N 2.289 123.462 121.300 -0.211 0.000 2.311 20 W HA 0.656 5.315 4.660 -0.000 0.000 0.310 20 W C 0.493 176.948 176.519 -0.107 0.000 1.274 20 W CA -0.225 57.050 57.345 -0.115 0.000 1.215 20 W CB 0.714 30.095 29.460 -0.132 0.000 1.227 20 W HN 0.395 nan 8.180 nan 0.000 0.523 21 H N 2.312 121.733 119.070 0.584 0.000 2.539 21 H HA 0.139 4.695 4.556 -0.000 0.000 0.332 21 H C -0.367 175.221 175.328 0.434 0.000 1.031 21 H CA -0.931 55.405 56.048 0.480 0.000 1.206 21 H CB 1.486 31.516 29.762 0.446 0.000 1.446 21 H HN 0.460 nan 8.280 nan 0.000 0.496 22 E N 2.082 122.481 120.200 0.333 0.000 2.413 22 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 22 E C -0.094 176.521 176.600 0.024 0.000 1.015 22 E CA -0.076 56.199 56.400 -0.208 0.000 0.916 22 E CB 0.856 30.426 29.700 -0.217 0.000 0.947 22 E HN 0.471 nan 8.360 nan 0.000 0.440 23 T N 3.378 117.900 114.554 -0.054 0.000 2.940 23 T HA 0.010 4.360 4.350 -0.000 0.000 0.309 23 T C 0.864 175.630 174.700 0.110 0.000 1.056 23 T CA -0.148 62.057 62.100 0.174 0.000 1.137 23 T CB 0.433 69.415 68.868 0.191 0.000 0.976 23 T HN 0.383 nan 8.240 nan 0.000 0.547 24 K N 3.217 123.707 120.400 0.149 0.000 2.393 24 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 24 K C 0.754 177.405 176.600 0.086 0.000 1.026 24 K CA 0.267 56.611 56.287 0.096 0.000 1.064 24 K CB 0.276 32.828 32.500 0.088 0.000 0.833 24 K HN 0.547 nan 8.250 nan 0.000 0.521 25 R N 1.060 121.625 120.500 0.108 0.000 2.542 25 R HA 0.148 4.488 4.340 -0.000 0.000 0.284 25 R C -1.075 175.292 176.300 0.112 0.000 1.167 25 R CA -0.344 55.814 56.100 0.097 0.000 1.000 25 R CB 1.074 31.431 30.300 0.094 0.000 1.229 25 R HN -0.172 nan 8.270 nan 0.000 0.416 26 K N 2.152 122.604 120.400 0.086 0.000 2.414 26 K HA 0.379 4.699 4.320 -0.000 0.000 0.272 26 K C 0.247 176.907 176.600 0.099 0.000 0.993 26 K CA 1.198 57.534 56.287 0.082 0.000 0.964 26 K CB 0.836 33.369 32.500 0.055 0.000 0.925 26 K HN 0.908 nan 8.250 nan 0.000 0.487 27 G N 1.643 110.504 108.800 0.101 0.000 2.603 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 27 G C 0.197 175.167 174.900 0.117 0.000 1.286 27 G CA -0.267 44.893 45.100 0.101 0.000 0.871 27 G HN 0.767 nan 8.290 nan 0.000 0.568 28 N N -0.972 117.779 118.700 0.086 0.000 2.137 28 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 28 N C 2.351 177.897 175.510 0.061 0.000 1.017 28 N CA 1.656 54.747 53.050 0.069 0.000 0.859 28 N CB -0.063 38.435 38.487 0.019 0.000 1.002 28 N HN 0.635 nan 8.380 nan 0.000 0.428 29 T N -0.227 114.366 114.554 0.066 0.000 2.929 29 T HA -0.050 4.300 4.350 -0.000 0.000 0.271 29 T C 1.917 176.644 174.700 0.044 0.000 1.085 29 T CA 1.139 63.273 62.100 0.055 0.000 1.125 29 T CB -0.568 68.350 68.868 0.083 0.000 0.874 29 T HN 0.400 nan 8.240 nan 0.000 0.494 30 G N 1.233 110.086 108.800 0.088 0.000 2.469 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 30 G C 1.503 176.328 174.900 -0.124 0.000 1.136 30 G CA 0.851 46.024 45.100 0.121 0.000 0.759 30 G HN 0.606 nan 8.290 nan 0.000 0.562 31 I N 0.764 121.045 120.570 -0.482 0.000 2.208 31 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 31 I C 2.669 178.658 176.117 -0.212 0.000 1.097 31 I CA 1.663 62.422 61.300 -0.903 0.000 1.363 31 I CB -0.218 37.351 38.000 -0.718 0.000 1.051 31 I HN 0.210 nan 8.210 nan 0.000 0.413 32 G N 0.276 109.028 108.800 -0.081 0.000 2.411 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.213 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.213 32 G C 1.613 176.556 174.900 0.071 0.000 1.166 32 G CA 0.705 45.820 45.100 0.026 0.000 0.802 32 G HN 0.252 nan 8.290 nan 0.000 0.533 33 K N 0.731 121.162 120.400 0.053 0.000 2.057 33 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 33 K C 2.474 179.116 176.600 0.069 0.000 1.049 33 K CA 2.016 58.342 56.287 0.065 0.000 0.931 33 K CB -0.922 31.620 32.500 0.070 0.000 0.714 33 K HN 0.214 nan 8.250 nan 0.000 0.440 34 T N 0.378 114.989 114.554 0.096 0.000 2.684 34 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 34 T C 1.505 176.241 174.700 0.059 0.000 1.036 34 T CA 1.568 63.748 62.100 0.133 0.000 1.148 34 T CB -0.489 68.545 68.868 0.278 0.000 0.863 34 T HN 0.268 nan 8.240 nan 0.000 0.436 35 F N 1.736 121.617 119.950 -0.115 0.000 2.146 35 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 35 F C 2.369 178.051 175.800 -0.196 0.000 1.096 35 F CA 1.157 58.962 58.000 -0.325 0.000 1.275 35 F CB -0.191 38.531 39.000 -0.463 0.000 1.008 35 F HN 0.170 nan 8.300 nan 0.000 0.480 36 E N -0.105 120.098 120.200 0.004 0.000 2.085 36 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 36 E C 1.788 178.326 176.600 -0.103 0.000 0.994 36 E CA 1.528 57.909 56.400 -0.033 0.000 0.801 36 E CB -0.275 29.449 29.700 0.040 0.000 0.743 36 E HN 0.408 nan 8.360 nan 0.000 0.453 37 D N 0.666 121.018 120.400 -0.079 0.000 2.117 37 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 37 D C 2.008 178.224 176.300 -0.140 0.000 0.987 37 D CA 0.754 54.710 54.000 -0.075 0.000 0.829 37 D CB -0.194 40.591 40.800 -0.025 0.000 0.961 37 D HN 0.126 nan 8.370 nan 0.000 0.460 38 L N -0.345 120.726 121.223 -0.254 0.000 2.131 38 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 38 L C 1.600 178.265 176.870 -0.341 0.000 1.092 38 L CA 0.449 55.086 54.840 -0.339 0.000 0.759 38 L CB -0.073 41.651 42.059 -0.558 0.000 0.903 38 L HN 0.044 nan 8.230 nan 0.000 0.435 39 L N -0.453 120.536 121.223 -0.390 0.000 2.627 39 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 39 L C 0.686 177.502 176.870 -0.090 0.000 1.150 39 L CA 0.409 55.107 54.840 -0.237 0.000 0.917 39 L CB -0.521 41.389 42.059 -0.250 0.000 1.104 39 L HN 0.139 nan 8.230 nan 0.000 0.445 40 E N -0.370 119.772 120.200 -0.098 0.000 2.586 40 E HA -0.290 4.060 4.350 -0.000 0.000 0.259 40 E C 0.426 176.998 176.600 -0.046 0.000 1.107 40 E CA 0.619 56.985 56.400 -0.057 0.000 0.754 40 E CB -1.388 28.287 29.700 -0.041 0.000 1.335 40 E HN 0.526 nan 8.360 nan 0.000 0.411 41 K N 1.429 121.803 120.400 -0.043 0.000 2.211 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 41 K C -0.255 176.334 176.600 -0.018 0.000 1.024 41 K CA -0.446 55.825 56.287 -0.028 0.000 0.887 41 K CB 0.792 33.291 32.500 -0.002 0.000 1.084 41 K HN -0.174 nan 8.250 nan 0.000 0.463 42 E N 2.766 122.955 120.200 -0.019 0.000 2.354 42 E HA -0.016 4.334 4.350 -0.000 0.000 0.269 42 E C -0.606 175.996 176.600 0.004 0.000 1.036 42 E CA -0.220 56.175 56.400 -0.008 0.000 0.876 42 E CB 0.829 30.521 29.700 -0.013 0.000 1.009 42 E HN 0.555 nan 8.360 nan 0.000 0.416 43 E N 2.331 122.540 120.200 0.015 0.000 2.413 43 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 43 E C -0.654 175.961 176.600 0.024 0.000 1.015 43 E CA -0.280 56.136 56.400 0.028 0.000 0.916 43 E CB 0.478 30.201 29.700 0.038 0.000 0.947 43 E HN 0.488 nan 8.360 nan 0.000 0.440 44 D N 1.334 121.753 120.400 0.031 0.000 2.626 44 D HA 0.168 4.808 4.640 -0.000 0.000 0.278 44 D C -0.620 175.705 176.300 0.042 0.000 1.211 44 D CA -0.916 53.101 54.000 0.029 0.000 0.903 44 D CB 0.417 41.226 40.800 0.015 0.000 1.408 44 D HN 0.473 nan 8.370 nan 0.000 0.454 45 N N -0.136 118.589 118.700 0.041 0.000 2.338 45 N HA 0.189 4.929 4.740 -0.000 0.000 0.251 45 N C -0.786 174.753 175.510 0.047 0.000 1.199 45 N CA -0.424 52.657 53.050 0.053 0.000 0.879 45 N CB -0.142 38.379 38.487 0.057 0.000 1.159 45 N HN 0.417 nan 8.380 nan 0.000 0.514 46 L N 0.714 121.959 121.223 0.036 0.000 2.350 46 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 46 L C -0.038 176.853 176.870 0.035 0.000 1.099 46 L CA -0.833 54.024 54.840 0.028 0.000 0.808 46 L CB 0.787 42.854 42.059 0.013 0.000 1.149 46 L HN 0.128 nan 8.230 nan 0.000 0.442 47 D N 1.991 122.410 120.400 0.031 0.000 2.896 47 D HA 0.424 5.064 4.640 -0.000 0.000 0.240 47 D C -0.195 176.108 176.300 0.006 0.000 1.193 47 D CA -0.147 53.871 54.000 0.030 0.000 0.983 47 D CB 0.545 41.364 40.800 0.032 0.000 1.074 47 D HN 0.486 nan 8.370 nan 0.000 0.496 48 A N 1.114 123.941 122.820 0.012 0.000 2.569 48 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 48 A C -2.873 174.722 177.584 0.020 0.000 1.136 48 A CA -1.602 50.437 52.037 0.003 0.000 0.710 48 A CB 1.069 20.066 19.000 -0.005 0.000 1.303 48 A HN 0.101 nan 8.150 nan 0.000 0.413 49 P HA 0.267 nan 4.420 nan 0.000 0.274 49 P C -0.359 176.973 177.300 0.054 0.000 1.260 49 P CA -0.104 63.031 63.100 0.059 0.000 0.793 49 P CB 0.665 32.417 31.700 0.087 0.000 1.048 50 D N -1.193 119.266 120.400 0.098 0.000 2.323 50 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 50 D C -0.062 176.307 176.300 0.116 0.000 0.973 50 D CA 1.006 55.067 54.000 0.102 0.000 0.890 50 D CB 0.144 41.031 40.800 0.144 0.000 1.011 50 D HN 0.250 nan 8.370 nan 0.000 0.499 51 F N 2.492 122.440 119.950 -0.003 0.000 2.532 51 F HA 0.198 4.725 4.527 -0.000 0.000 0.365 51 F C 0.669 176.475 175.800 0.010 0.000 1.112 51 F CA -0.475 57.516 58.000 -0.015 0.000 1.082 51 F CB 0.193 39.233 39.000 0.068 0.000 1.319 51 F HN -0.033 nan 8.300 nan 0.000 0.457 52 H N 1.707 120.541 119.070 -0.394 0.000 1.452 52 H HA -0.307 4.249 4.556 -0.000 0.000 0.090 52 H C 0.680 175.929 175.328 -0.132 0.000 0.740 52 H CA 2.068 57.854 56.048 -0.437 0.000 1.901 52 H CB -0.845 28.339 29.762 -0.964 0.000 2.257 52 H HN 0.669 nan 8.280 nan 0.000 0.961 53 D N 2.581 123.069 120.400 0.147 0.000 2.328 53 D HA 0.237 4.877 4.640 -0.000 0.000 0.221 53 D C 0.689 177.178 176.300 0.315 0.000 1.072 53 D CA 0.223 54.356 54.000 0.222 0.000 0.850 53 D CB -0.118 40.861 40.800 0.300 0.000 0.922 53 D HN 0.304 nan 8.370 nan 0.000 0.516 54 I N 0.751 121.504 120.570 0.304 0.000 2.377 54 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 54 I C 0.130 176.388 176.117 0.235 0.000 0.987 54 I CA -1.218 60.268 61.300 0.310 0.000 1.185 54 I CB 1.745 39.917 38.000 0.286 0.000 1.341 54 I HN -0.223 nan 8.210 nan 0.000 0.455 55 E N 6.808 127.122 120.200 0.191 0.000 2.313 55 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 55 E C -1.177 175.504 176.600 0.135 0.000 1.031 55 E CA -0.022 56.464 56.400 0.143 0.000 0.857 55 E CB 0.848 30.614 29.700 0.111 0.000 1.040 55 E HN 0.408 nan 8.360 nan 0.000 0.408 56 I N 4.468 125.112 120.570 0.123 0.000 2.433 56 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 56 I C -0.123 176.027 176.117 0.055 0.000 1.001 56 I CA -0.812 60.542 61.300 0.091 0.000 1.119 56 I CB 1.534 39.624 38.000 0.150 0.000 1.289 56 I HN 0.372 nan 8.210 nan 0.000 0.438 57 K N 3.870 124.269 120.400 -0.002 0.000 2.464 57 K HA 0.547 4.867 4.320 -0.000 0.000 0.253 57 K C -0.830 175.715 176.600 -0.093 0.000 0.933 57 K CA -0.821 55.460 56.287 -0.010 0.000 0.801 57 K CB 2.662 35.184 32.500 0.038 0.000 1.271 57 K HN 0.678 nan 8.250 nan 0.000 0.430 58 T N -1.379 113.125 114.554 -0.083 0.000 2.925 58 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 58 T C -0.578 174.151 174.700 0.048 0.000 1.021 58 T CA -0.679 61.369 62.100 -0.086 0.000 1.042 58 T CB 1.489 70.303 68.868 -0.090 0.000 1.037 58 T HN 0.644 nan 8.240 nan 0.000 0.481 59 H N 0.806 119.842 119.070 -0.056 0.000 3.083 59 H HA 0.263 4.818 4.556 -0.000 0.000 0.339 59 H C -1.327 173.988 175.328 -0.022 0.000 1.020 59 H CA -0.329 55.697 56.048 -0.037 0.000 1.360 59 H CB 1.904 31.642 29.762 -0.040 0.000 1.811 59 H HN 0.948 nan 8.280 nan 0.000 0.493 60 E N 3.770 123.765 120.200 -0.341 0.000 2.104 60 E HA 0.082 4.432 4.350 -0.000 0.000 0.278 60 E C 0.343 176.785 176.600 -0.263 0.000 1.127 60 E CA -0.104 56.176 56.400 -0.199 0.000 0.897 60 E CB 0.915 30.557 29.700 -0.096 0.000 1.043 60 E HN 0.646 nan 8.360 nan 0.000 0.410 61 T N 3.617 118.150 114.554 -0.034 0.000 2.665 61 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 61 T C 1.651 176.366 174.700 0.025 0.000 1.035 61 T CA 1.568 63.712 62.100 0.074 0.000 1.151 61 T CB -0.098 68.818 68.868 0.079 0.000 0.862 61 T HN 0.602 nan 8.240 nan 0.000 0.438 62 A N 0.999 123.819 122.820 0.001 0.000 2.067 62 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 62 A C 2.493 180.068 177.584 -0.015 0.000 1.158 62 A CA 1.431 53.471 52.037 0.005 0.000 0.661 62 A CB -0.730 18.279 19.000 0.015 0.000 0.801 62 A HN 0.515 nan 8.150 nan 0.000 0.452 63 A N -0.845 121.940 122.820 -0.059 0.000 2.067 63 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 63 A C 1.207 178.756 177.584 -0.057 0.000 1.156 63 A CA 0.975 52.970 52.037 -0.070 0.000 0.683 63 A CB -0.319 18.617 19.000 -0.106 0.000 0.808 63 A HN 0.468 nan 8.150 nan 0.000 0.455 64 K N 0.260 120.638 120.400 -0.036 0.000 3.069 64 K HA -0.132 4.188 4.320 -0.000 0.000 0.267 64 K C -0.288 176.360 176.600 0.080 0.000 1.082 64 K CA 0.566 56.894 56.287 0.069 0.000 0.782 64 K CB -2.118 30.407 32.500 0.043 0.000 1.230 64 K HN 0.498 nan 8.250 nan 0.000 0.488 65 S N 0.473 116.207 115.700 0.057 0.000 2.632 65 S HA 0.352 4.822 4.470 -0.000 0.000 0.267 65 S C 0.779 175.483 174.600 0.173 0.000 1.276 65 S CA -0.818 57.421 58.200 0.065 0.000 0.998 65 S CB 0.878 64.068 63.200 -0.017 0.000 0.953 65 S HN 0.225 nan 8.310 nan 0.000 0.547 66 L N 1.699 122.959 121.223 0.062 0.000 2.485 66 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 66 L C -0.013 176.891 176.870 0.056 0.000 1.207 66 L CA -0.335 54.521 54.840 0.026 0.000 0.855 66 L CB 0.053 42.093 42.059 -0.031 0.000 1.114 66 L HN 0.450 nan 8.230 nan 0.000 0.485 67 L N 2.803 124.031 121.223 0.009 0.000 2.278 67 L HA 0.215 4.555 4.340 -0.000 0.000 0.287 67 L C 0.107 176.983 176.870 0.011 0.000 1.072 67 L CA 0.385 55.236 54.840 0.020 0.000 0.819 67 L CB 0.896 42.916 42.059 -0.064 0.000 1.176 67 L HN 0.489 nan 8.230 nan 0.000 0.435 68 T N 6.863 121.430 114.554 0.022 0.000 2.752 68 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 68 T C 1.520 176.251 174.700 0.053 0.000 0.923 68 T CA -0.050 62.052 62.100 0.004 0.000 1.112 68 T CB 0.422 69.288 68.868 -0.005 0.000 0.884 68 T HN 0.559 nan 8.240 nan 0.000 0.525 69 L N 3.048 124.307 121.223 0.059 0.000 2.084 69 L HA 0.316 4.656 4.340 -0.000 0.000 0.202 69 L C 0.417 177.467 176.870 0.301 0.000 1.074 69 L CA 0.752 55.704 54.840 0.186 0.000 0.757 69 L CB 0.003 42.213 42.059 0.252 0.000 0.918 69 L HN 0.733 nan 8.230 nan 0.000 0.444 70 F N -2.755 117.243 119.950 0.081 0.000 2.770 70 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 70 F C -0.683 175.206 175.800 0.150 0.000 1.154 70 F CA -1.187 56.859 58.000 0.077 0.000 0.923 70 F CB 0.958 39.968 39.000 0.017 0.000 1.301 70 F HN -0.211 nan 8.300 nan 0.000 0.449 71 T N 0.178 114.875 114.554 0.237 0.000 2.918 71 T HA 0.790 5.140 4.350 -0.000 0.000 0.286 71 T C -1.197 173.724 174.700 0.368 0.000 1.026 71 T CA -0.666 61.542 62.100 0.180 0.000 1.031 71 T CB 1.897 70.844 68.868 0.132 0.000 1.046 71 T HN 0.998 nan 8.240 nan 0.000 0.479 72 K N 1.639 122.277 120.400 0.397 0.000 2.587 72 K HA 0.429 4.749 4.320 -0.000 0.000 0.256 72 K C -0.411 176.530 176.600 0.568 0.000 0.974 72 K CA -0.299 56.268 56.287 0.467 0.000 0.855 72 K CB 1.758 34.588 32.500 0.550 0.000 1.292 72 K HN 0.956 nan 8.250 nan 0.000 0.444 73 S N 3.599 119.507 115.700 0.347 0.000 2.579 73 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 73 S C -2.234 172.426 174.600 0.101 0.000 1.345 73 S CA -0.832 57.505 58.200 0.229 0.000 1.031 73 S CB 0.330 63.577 63.200 0.079 0.000 0.892 73 S HN 0.458 nan 8.310 nan 0.000 0.529 74 P HA 0.107 nan 4.420 nan 0.000 0.265 74 P C 0.847 177.796 177.300 -0.586 0.000 1.187 74 P CA -0.030 62.461 63.100 -1.015 0.000 0.766 74 P CB 0.144 31.238 31.700 -1.010 0.000 0.820 75 T N 0.602 114.770 114.554 -0.644 0.000 2.759 75 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 75 T C 0.758 175.126 174.700 -0.554 0.000 1.042 75 T CA 1.549 63.363 62.100 -0.476 0.000 1.140 75 T CB -0.351 68.253 68.868 -0.441 0.000 0.864 75 T HN 0.480 nan 8.240 nan 0.000 0.455 76 N N -0.588 117.615 118.700 -0.829 0.000 2.710 76 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 76 N C -3.035 172.209 175.510 -0.444 0.000 1.327 76 N CA -1.297 51.431 53.050 -0.536 0.000 0.861 76 N CB 2.217 40.470 38.487 -0.390 0.000 1.532 76 N HN -0.087 nan 8.380 nan 0.000 0.499 77 P HA 0.162 nan 4.420 nan 0.000 0.274 77 P C -0.370 176.840 177.300 -0.151 0.000 1.256 77 P CA -0.326 62.690 63.100 -0.139 0.000 0.795 77 P CB 1.143 32.798 31.700 -0.076 0.000 1.038 78 R N 0.146 120.583 120.500 -0.104 0.000 2.538 78 R HA 0.249 4.589 4.340 -0.000 0.000 0.282 78 R C 1.113 177.366 176.300 -0.079 0.000 1.009 78 R CA 1.318 57.365 56.100 -0.087 0.000 1.063 78 R CB -1.067 29.198 30.300 -0.059 0.000 0.945 78 R HN 0.851 nan 8.270 nan 0.000 0.414 79 G N 2.598 111.352 108.800 -0.076 0.000 2.198 79 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 79 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 79 G C 0.802 175.659 174.900 -0.073 0.000 1.025 79 G CA 0.473 45.536 45.100 -0.063 0.000 0.769 79 G HN 0.867 nan 8.290 nan 0.000 0.507 80 A N 0.255 123.013 122.820 -0.103 0.000 1.892 80 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 80 A C 2.271 179.812 177.584 -0.073 0.000 1.188 80 A CA 2.353 54.323 52.037 -0.111 0.000 0.631 80 A CB -0.415 18.466 19.000 -0.200 0.000 0.822 80 A HN 0.536 nan 8.150 nan 0.000 0.447 81 N N -0.575 118.086 118.700 -0.064 0.000 2.223 81 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 81 N C 1.688 177.177 175.510 -0.034 0.000 1.016 81 N CA 1.771 54.798 53.050 -0.038 0.000 0.863 81 N CB -0.748 37.724 38.487 -0.026 0.000 0.983 81 N HN 0.501 nan 8.380 nan 0.000 0.429 82 T N 1.342 115.873 114.554 -0.039 0.000 2.777 82 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 82 T C 1.826 176.497 174.700 -0.049 0.000 1.040 82 T CA 0.696 62.773 62.100 -0.037 0.000 1.141 82 T CB -0.124 68.723 68.868 -0.034 0.000 0.868 82 T HN 0.174 nan 8.240 nan 0.000 0.444 83 M N 1.011 120.577 119.600 -0.058 0.000 2.117 83 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 83 M C 2.045 178.283 176.300 -0.103 0.000 1.065 83 M CA 1.640 56.890 55.300 -0.084 0.000 1.114 83 M CB -0.912 31.645 32.600 -0.072 0.000 1.361 83 M HN 0.271 nan 8.290 nan 0.000 0.408 84 L N -0.473 120.738 121.223 -0.019 0.000 2.046 84 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 84 L C 2.806 179.700 176.870 0.040 0.000 1.077 84 L CA 1.558 56.452 54.840 0.089 0.000 0.747 84 L CB -0.824 41.314 42.059 0.131 0.000 0.896 84 L HN 0.372 nan 8.230 nan 0.000 0.432 85 R N 0.316 120.816 120.500 -0.000 0.000 2.083 85 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 85 R C 2.137 178.433 176.300 -0.008 0.000 1.137 85 R CA 1.895 58.000 56.100 0.008 0.000 0.951 85 R CB -0.132 30.162 30.300 -0.011 0.000 0.851 85 R HN 0.377 nan 8.270 nan 0.000 0.434 86 N N 0.232 118.895 118.700 -0.060 0.000 2.142 86 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 86 N C 1.800 177.220 175.510 -0.150 0.000 1.023 86 N CA 0.917 53.919 53.050 -0.079 0.000 0.852 86 N CB -0.282 38.154 38.487 -0.085 0.000 0.998 86 N HN 0.132 nan 8.380 nan 0.000 0.424 87 R N -0.086 120.214 120.500 -0.334 0.000 2.080 87 R HA 0.055 4.395 4.340 -0.000 0.000 0.222 87 R C 0.749 176.639 176.300 -0.684 0.000 1.107 87 R CA 1.096 56.803 56.100 -0.654 0.000 0.980 87 R CB -0.161 29.435 30.300 -1.173 0.000 0.879 87 R HN 0.321 nan 8.270 nan 0.000 0.439 88 Y N -1.636 118.611 120.300 -0.088 0.000 2.453 88 Y HA 0.407 4.957 4.550 -0.000 0.000 0.247 88 Y C 1.173 177.246 175.900 0.289 0.000 1.124 88 Y CA -0.272 57.789 58.100 -0.065 0.000 1.243 88 Y CB -0.227 38.179 38.460 -0.089 0.000 1.213 88 Y HN -0.056 nan 8.280 nan 0.000 0.523 89 G N 1.632 110.620 108.800 0.312 0.000 2.616 89 G HA2 0.401 4.361 3.960 -0.000 0.000 0.268 89 G HA3 0.401 4.361 3.960 -0.000 0.000 0.268 89 G C -0.315 174.792 174.900 0.345 0.000 1.213 89 G CA -0.653 44.671 45.100 0.373 0.000 0.926 89 G HN 0.194 nan 8.290 nan 0.000 0.523 90 K N -0.531 120.035 120.400 0.277 0.000 2.281 90 K HA 0.503 4.823 4.320 -0.000 0.000 0.242 90 K C -0.671 175.969 176.600 0.067 0.000 0.971 90 K CA -0.972 55.363 56.287 0.079 0.000 0.834 90 K CB 2.114 34.503 32.500 -0.185 0.000 1.181 90 K HN 0.316 nan 8.250 nan 0.000 0.435 91 K N 1.685 122.107 120.400 0.038 0.000 2.350 91 K HA 0.035 4.355 4.320 -0.000 0.000 0.279 91 K C -0.321 176.299 176.600 0.034 0.000 1.027 91 K CA -0.408 55.906 56.287 0.044 0.000 0.969 91 K CB 0.451 32.970 32.500 0.032 0.000 0.954 91 K HN 0.716 nan 8.250 nan 0.000 0.474 92 D N 0.787 121.224 120.400 0.063 0.000 2.564 92 D HA -0.044 4.596 4.640 -0.000 0.000 0.273 92 D C 0.787 177.072 176.300 -0.025 0.000 1.192 92 D CA -0.600 53.428 54.000 0.045 0.000 1.080 92 D CB 0.390 41.271 40.800 0.135 0.000 1.160 92 D HN 0.640 nan 8.370 nan 0.000 0.607 93 E N -0.975 119.128 120.200 -0.161 0.000 2.265 93 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 93 E C 0.751 177.197 176.600 -0.257 0.000 0.996 93 E CA 1.053 57.287 56.400 -0.278 0.000 0.832 93 E CB -0.552 28.886 29.700 -0.437 0.000 0.756 93 E HN 0.532 nan 8.360 nan 0.000 0.491 94 Y N -0.047 120.297 120.300 0.073 0.000 2.457 94 Y HA 0.370 4.920 4.550 -0.000 0.000 0.263 94 Y C 1.716 177.643 175.900 0.046 0.000 1.164 94 Y CA 0.105 58.242 58.100 0.061 0.000 1.274 94 Y CB 1.009 39.511 38.460 0.069 0.000 1.097 94 Y HN 0.222 nan 8.280 nan 0.000 0.523 95 G N -0.108 108.784 108.800 0.153 0.000 2.175 95 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 95 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 95 G C 0.028 174.992 174.900 0.107 0.000 0.982 95 G CA -0.235 44.929 45.100 0.106 0.000 0.641 95 G HN 0.280 nan 8.290 nan 0.000 0.527 96 N N 0.719 119.507 118.700 0.147 0.000 2.503 96 N HA 0.287 5.027 4.740 -0.000 0.000 0.267 96 N C -0.080 175.491 175.510 0.102 0.000 1.214 96 N CA -0.174 52.948 53.050 0.119 0.000 0.959 96 N CB 0.335 38.910 38.487 0.146 0.000 1.142 96 N HN 0.210 nan 8.380 nan 0.000 0.455 97 N N 0.618 119.367 118.700 0.081 0.000 2.499 97 N HA 0.367 5.107 4.740 -0.000 0.000 0.281 97 N C -0.212 175.355 175.510 0.094 0.000 1.098 97 N CA -0.305 52.799 53.050 0.090 0.000 0.979 97 N CB 0.728 39.259 38.487 0.074 0.000 1.121 97 N HN 0.447 nan 8.380 nan 0.000 0.466 98 I N -1.414 119.235 120.570 0.132 0.000 2.846 98 I HA 0.724 4.894 4.170 -0.000 0.000 0.307 98 I C -1.194 175.033 176.117 0.183 0.000 1.053 98 I CA -1.175 60.189 61.300 0.108 0.000 1.050 98 I CB 2.023 40.124 38.000 0.168 0.000 1.239 98 I HN 0.192 nan 8.210 nan 0.000 0.439 99 L N 4.081 125.287 121.223 -0.029 0.000 2.620 99 L HA 0.478 4.818 4.340 -0.000 0.000 0.261 99 L C -1.843 174.823 176.870 -0.340 0.000 0.978 99 L CA 0.098 54.896 54.840 -0.069 0.000 0.897 99 L CB 1.077 43.089 42.059 -0.078 0.000 1.207 99 L HN 0.673 nan 8.230 nan 0.000 0.425 100 H N 3.689 122.726 119.070 -0.055 0.000 2.551 100 H HA 0.755 5.311 4.556 0.000 0.000 0.321 100 H C -0.794 174.368 175.328 -0.276 0.000 1.028 100 H CA -0.445 55.535 56.048 -0.112 0.000 1.215 100 H CB 1.392 31.162 29.762 0.013 0.000 1.414 100 H HN 0.392 nan 8.280 nan 0.000 0.480 101 Q N 2.255 121.901 119.800 -0.257 0.000 2.271 101 Q HA 0.266 4.606 4.340 -0.000 0.000 0.268 101 Q C -0.837 175.018 176.000 -0.243 0.000 1.021 101 Q CA -0.593 55.012 55.803 -0.330 0.000 0.802 101 Q CB 2.694 31.011 28.738 -0.702 0.000 1.282 101 Q HN 0.609 nan 8.270 nan 0.000 0.431 102 T N 2.240 116.702 114.554 -0.152 0.000 2.762 102 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 102 T C 0.172 174.803 174.700 -0.114 0.000 0.977 102 T CA -0.249 61.769 62.100 -0.138 0.000 0.961 102 T CB 0.451 69.261 68.868 -0.096 0.000 0.944 102 T HN 0.189 nan 8.240 nan 0.000 0.481 103 V N 3.394 123.223 119.914 -0.141 0.000 2.532 103 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 103 V C 0.284 176.336 176.094 -0.071 0.000 1.041 103 V CA -0.732 61.525 62.300 -0.072 0.000 0.926 103 V CB 1.840 33.631 31.823 -0.053 0.000 0.992 103 V HN 0.867 nan 8.190 nan 0.000 0.457 104 S N 1.968 117.659 115.700 -0.016 0.000 2.648 104 S HA 0.613 5.083 4.470 -0.000 0.000 0.305 104 S C 0.992 175.605 174.600 0.023 0.000 1.094 104 S CA 0.038 58.230 58.200 -0.013 0.000 0.983 104 S CB 1.859 65.056 63.200 -0.006 0.000 1.101 104 S HN 0.993 nan 8.310 nan 0.000 0.514 105 G N 0.951 109.768 108.800 0.027 0.000 2.838 105 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 105 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 105 G C 0.849 175.791 174.900 0.070 0.000 1.153 105 G CA -0.092 45.044 45.100 0.061 0.000 0.778 105 G HN 0.712 nan 8.290 nan 0.000 0.539 106 N N 0.368 119.099 118.700 0.051 0.000 2.254 106 N HA 0.065 4.805 4.740 -0.000 0.000 0.190 106 N C 0.616 176.142 175.510 0.026 0.000 1.107 106 N CA -0.229 52.850 53.050 0.048 0.000 0.869 106 N CB 0.442 38.958 38.487 0.048 0.000 0.983 106 N HN 0.539 nan 8.380 nan 0.000 0.487 107 R N -0.473 120.035 120.500 0.014 0.000 2.690 107 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 107 R C -1.266 175.018 176.300 -0.027 0.000 1.037 107 R CA -1.058 55.033 56.100 -0.016 0.000 0.877 107 R CB 1.051 31.342 30.300 -0.015 0.000 1.255 107 R HN -0.001 nan 8.270 nan 0.000 0.467 108 K N 0.612 120.958 120.400 -0.090 0.000 2.098 108 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 108 K C -0.259 176.317 176.600 -0.039 0.000 0.999 108 K CA -0.471 55.755 56.287 -0.103 0.000 0.924 108 K CB 1.348 33.638 32.500 -0.350 0.000 1.028 108 K HN 0.692 nan 8.250 nan 0.000 0.466 109 T N -0.313 114.260 114.554 0.031 0.000 2.856 109 T HA 0.037 4.387 4.350 -0.000 0.000 0.306 109 T C 0.101 174.819 174.700 0.030 0.000 1.062 109 T CA -0.688 61.446 62.100 0.058 0.000 1.083 109 T CB 0.358 69.314 68.868 0.146 0.000 0.984 109 T HN 0.682 nan 8.240 nan 0.000 0.542 110 N N 0.889 119.612 118.700 0.039 0.000 2.851 110 N HA 0.229 4.969 4.740 -0.000 0.000 0.248 110 N C -1.040 174.511 175.510 0.069 0.000 1.221 110 N CA -0.299 52.771 53.050 0.033 0.000 0.847 110 N CB 0.982 39.475 38.487 0.010 0.000 1.150 110 N HN 0.666 nan 8.380 nan 0.000 0.507 111 S N 1.751 117.518 115.700 0.111 0.000 2.523 111 S HA 0.300 4.770 4.470 -0.000 0.000 0.275 111 S C 1.039 175.721 174.600 0.137 0.000 1.281 111 S CA -0.429 57.874 58.200 0.172 0.000 1.050 111 S CB 0.382 63.758 63.200 0.294 0.000 0.937 111 S HN 0.481 nan 8.310 nan 0.000 0.492 112 N N 2.896 121.670 118.700 0.123 0.000 2.409 112 N HA 0.025 4.765 4.740 -0.000 0.000 0.174 112 N C 1.150 176.698 175.510 0.064 0.000 1.037 112 N CA 0.593 53.687 53.050 0.074 0.000 0.898 112 N CB 0.023 38.539 38.487 0.049 0.000 1.010 112 N HN 0.495 nan 8.380 nan 0.000 0.445 113 S N -0.414 115.342 115.700 0.093 0.000 2.486 113 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 113 S C 0.135 174.648 174.600 -0.146 0.000 1.011 113 S CA 0.169 58.341 58.200 -0.047 0.000 0.921 113 S CB 0.211 63.342 63.200 -0.116 0.000 0.785 113 S HN 0.232 nan 8.310 nan 0.000 0.517 114 Y N 1.196 121.564 120.300 0.113 0.000 2.567 114 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 114 Y C 0.865 176.820 175.900 0.091 0.000 1.106 114 Y CA -1.038 57.160 58.100 0.163 0.000 1.157 114 Y CB 0.794 39.419 38.460 0.275 0.000 1.277 114 Y HN -0.048 nan 8.280 nan 0.000 0.490 115 N N -0.177 118.661 118.700 0.230 0.000 2.268 115 N HA 0.126 4.866 4.740 -0.000 0.000 0.204 115 N C -1.606 173.547 175.510 -0.596 0.000 1.124 115 N CA 0.079 53.027 53.050 -0.171 0.000 0.838 115 N CB 0.300 38.630 38.487 -0.262 0.000 0.994 115 N HN 0.393 nan 8.380 nan 0.000 0.489 116 Y N -0.471 119.917 120.300 0.146 0.000 2.562 116 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 116 Y C -0.535 175.265 175.900 -0.168 0.000 1.045 116 Y CA -1.241 56.802 58.100 -0.095 0.000 1.028 116 Y CB 1.573 39.861 38.460 -0.286 0.000 1.297 116 Y HN -0.145 nan 8.280 nan 0.000 0.463 117 D N 0.749 121.026 120.400 -0.206 0.000 2.423 117 D HA 0.581 5.221 4.640 -0.000 0.000 0.235 117 D C -1.413 174.654 176.300 -0.389 0.000 1.011 117 D CA -0.279 53.644 54.000 -0.130 0.000 0.963 117 D CB 2.342 43.131 40.800 -0.019 0.000 1.349 117 D HN 0.292 nan 8.370 nan 0.000 0.508 118 F N 0.181 120.214 119.950 0.140 0.000 2.601 118 F HA 0.447 4.974 4.527 -0.000 0.000 0.309 118 F C 0.233 176.124 175.800 0.151 0.000 1.089 118 F CA -0.850 57.243 58.000 0.156 0.000 0.940 118 F CB 2.633 41.650 39.000 0.028 0.000 1.273 118 F HN -0.073 nan 8.300 nan 0.000 0.450 119 K N 2.025 122.664 120.400 0.399 0.000 2.532 119 K HA 0.617 4.937 4.320 -0.000 0.000 0.265 119 K C -1.920 174.820 176.600 0.235 0.000 0.948 119 K CA -0.711 55.738 56.287 0.269 0.000 0.842 119 K CB 2.116 34.782 32.500 0.275 0.000 1.392 119 K HN 0.498 nan 8.250 nan 0.000 0.436 120 I N 2.340 123.003 120.570 0.156 0.000 2.392 120 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 120 I C -0.365 175.833 176.117 0.135 0.000 0.985 120 I CA -0.387 60.998 61.300 0.140 0.000 1.221 120 I CB 1.281 39.326 38.000 0.075 0.000 1.366 120 I HN 0.652 nan 8.210 nan 0.000 0.467 121 D N 6.449 126.932 120.400 0.138 0.000 2.256 121 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 121 D C -0.551 175.796 176.300 0.080 0.000 1.062 121 D CA -0.419 53.648 54.000 0.112 0.000 0.832 121 D CB 1.056 41.919 40.800 0.103 0.000 1.135 121 D HN 0.113 nan 8.370 nan 0.000 0.484 122 I N 3.479 124.071 120.570 0.036 0.000 2.312 122 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 122 I C 0.186 176.211 176.117 -0.154 0.000 1.031 122 I CA -0.401 60.831 61.300 -0.113 0.000 1.293 122 I CB 0.806 38.624 38.000 -0.302 0.000 1.403 122 I HN 0.426 nan 8.210 nan 0.000 0.484 123 D N 6.321 126.638 120.400 -0.138 0.000 2.456 123 D HA 0.105 4.745 4.640 -0.000 0.000 0.219 123 D C 0.692 176.872 176.300 -0.200 0.000 1.126 123 D CA -0.374 53.565 54.000 -0.100 0.000 0.890 123 D CB 0.404 41.152 40.800 -0.087 0.000 1.025 123 D HN 0.371 nan 8.370 nan 0.000 0.511 124 W N 2.167 123.474 121.300 0.012 0.000 2.467 124 W HA -0.008 4.652 4.660 -0.000 0.000 0.275 124 W C 2.204 178.651 176.519 -0.119 0.000 1.239 124 W CA 0.217 57.552 57.345 -0.017 0.000 1.266 124 W CB 0.107 29.620 29.460 0.088 0.000 1.112 124 W HN 0.488 nan 8.180 nan 0.000 0.576 125 E N 0.527 120.792 120.200 0.109 0.000 2.028 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 125 E C 2.174 178.730 176.600 -0.072 0.000 0.988 125 E CA 1.976 58.392 56.400 0.026 0.000 0.799 125 E CB -0.258 29.459 29.700 0.029 0.000 0.755 125 E HN 0.152 nan 8.360 nan 0.000 0.447 126 S N -0.575 115.045 115.700 -0.133 0.000 2.593 126 S HA 0.016 4.486 4.470 -0.000 0.000 0.217 126 S C 0.289 174.703 174.600 -0.310 0.000 0.966 126 S CA 0.113 58.205 58.200 -0.181 0.000 0.914 126 S CB 0.136 63.235 63.200 -0.167 0.000 0.776 126 S HN 0.343 nan 8.310 nan 0.000 0.523 127 Q N 0.220 119.692 119.800 -0.547 0.000 2.460 127 Q HA -0.127 4.213 4.340 -0.000 0.000 0.311 127 Q C -0.489 174.976 176.000 -0.892 0.000 1.396 127 Q CA 0.603 55.655 55.803 -1.252 0.000 0.838 127 Q CB -2.340 25.887 28.738 -0.853 0.000 1.140 127 Q HN 0.822 nan 8.270 nan 0.000 0.415 128 V N -4.118 115.505 119.914 -0.484 0.000 3.040 128 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 128 V C -0.018 176.226 176.094 0.251 0.000 1.115 128 V CA -1.038 61.295 62.300 0.056 0.000 0.998 128 V CB 2.615 34.445 31.823 0.012 0.000 1.042 128 V HN -0.012 nan 8.190 nan 0.000 0.433 129 V N 3.457 123.638 119.914 0.445 0.000 2.350 129 V HA 0.590 4.710 4.120 -0.000 0.000 0.276 129 V C 0.197 176.595 176.094 0.507 0.000 1.028 129 V CA -0.329 62.211 62.300 0.400 0.000 0.860 129 V CB 1.034 33.084 31.823 0.378 0.000 0.990 129 V HN 1.003 nan 8.190 nan 0.000 0.453 130 R N 3.923 124.624 120.500 0.335 0.000 2.494 130 R HA 0.631 4.971 4.340 -0.000 0.000 0.305 130 R C -1.188 175.283 176.300 0.285 0.000 0.959 130 R CA -0.856 55.428 56.100 0.306 0.000 0.864 130 R CB 1.607 32.000 30.300 0.155 0.000 1.159 130 R HN 0.617 nan 8.270 nan 0.000 0.446 131 L N 3.317 124.718 121.223 0.297 0.000 2.290 131 L HA 0.331 4.671 4.340 -0.000 0.000 0.284 131 L C -0.824 176.122 176.870 0.127 0.000 1.078 131 L CA 0.412 55.405 54.840 0.254 0.000 0.815 131 L CB 1.254 43.486 42.059 0.288 0.000 1.162 131 L HN 0.640 nan 8.230 nan 0.000 0.435 132 E N 4.086 124.349 120.200 0.106 0.000 2.158 132 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 132 E C -1.255 175.228 176.600 -0.195 0.000 0.911 132 E CA -0.791 55.550 56.400 -0.097 0.000 0.767 132 E CB 2.136 31.793 29.700 -0.072 0.000 1.120 132 E HN 0.423 nan 8.360 nan 0.000 0.405 133 V N 4.083 123.709 119.914 -0.481 0.000 2.459 133 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 133 V C -0.713 174.945 176.094 -0.728 0.000 1.029 133 V CA -0.692 61.219 62.300 -0.649 0.000 0.874 133 V CB 0.528 31.830 31.823 -0.868 0.000 0.985 133 V HN 0.532 nan 8.190 nan 0.000 0.438 134 F N 2.425 122.152 119.950 -0.371 0.000 2.532 134 F HA 0.541 5.068 4.527 0.000 0.000 0.321 134 F C 0.366 176.113 175.800 -0.088 0.000 1.089 134 F CA -1.001 56.896 58.000 -0.172 0.000 0.926 134 F CB 1.622 40.542 39.000 -0.134 0.000 1.168 134 F HN 0.670 nan 8.300 nan 0.000 0.459 135 D N 1.179 121.673 120.400 0.157 0.000 2.433 135 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 135 D C 0.590 176.888 176.300 -0.004 0.000 1.226 135 D CA -0.497 53.538 54.000 0.058 0.000 1.015 135 D CB 0.712 41.557 40.800 0.075 0.000 1.091 135 D HN 0.185 nan 8.370 nan 0.000 0.527 136 K N -0.779 119.565 120.400 -0.092 0.000 2.504 136 K HA -0.038 4.281 4.320 -0.000 0.000 0.195 136 K C 1.180 177.765 176.600 -0.025 0.000 1.036 136 K CA 0.594 56.842 56.287 -0.065 0.000 0.984 136 K CB -0.134 32.311 32.500 -0.092 0.000 0.788 136 K HN 0.425 nan 8.250 nan 0.000 0.488 137 Q N 0.476 120.275 119.800 -0.003 0.000 2.365 137 Q HA 0.018 4.358 4.340 -0.000 0.000 0.203 137 Q C -0.601 175.420 176.000 0.036 0.000 0.929 137 Q CA 0.116 55.926 55.803 0.013 0.000 0.948 137 Q CB 0.325 29.073 28.738 0.017 0.000 1.043 137 Q HN 0.142 nan 8.270 nan 0.000 0.505 138 D N -0.849 119.586 120.400 0.057 0.000 2.981 138 D HA -0.191 4.449 4.640 -0.000 0.000 0.223 138 D C -0.803 175.621 176.300 0.208 0.000 1.151 138 D CA 0.547 54.605 54.000 0.096 0.000 0.827 138 D CB -1.402 39.408 40.800 0.015 0.000 1.101 138 D HN 0.287 nan 8.370 nan 0.000 0.426 139 I N 1.112 121.788 120.570 0.177 0.000 2.342 139 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 139 I C 1.064 177.232 176.117 0.084 0.000 1.010 139 I CA -0.285 61.095 61.300 0.133 0.000 1.308 139 I CB 1.074 39.113 38.000 0.065 0.000 1.400 139 I HN -0.075 nan 8.210 nan 0.000 0.488 140 M N 7.947 127.522 119.600 -0.041 0.000 2.266 140 M HA 0.167 4.647 4.480 -0.000 0.000 0.340 140 M C 0.710 176.849 176.300 -0.268 0.000 1.486 140 M CA 0.295 55.313 55.300 -0.471 0.000 1.209 140 M CB 0.131 32.439 32.600 -0.486 0.000 1.714 140 M HN 0.683 nan 8.290 nan 0.000 0.459 141 I N 0.447 120.860 120.570 -0.261 0.000 3.941 141 I HA 0.356 4.526 4.170 -0.000 0.000 0.321 141 I C -0.171 175.887 176.117 -0.098 0.000 1.284 141 I CA 0.089 61.323 61.300 -0.111 0.000 1.226 141 I CB 0.391 38.387 38.000 -0.006 0.000 1.045 141 I HN 0.380 nan 8.210 nan 0.000 0.420 142 D N 2.355 122.646 120.400 -0.181 0.000 2.419 142 D HA 0.095 4.735 4.640 -0.000 0.000 0.219 142 D C -1.003 175.217 176.300 -0.134 0.000 1.349 142 D CA -0.304 53.636 54.000 -0.100 0.000 0.964 142 D CB 0.871 41.671 40.800 -0.000 0.000 1.463 142 D HN 0.310 nan 8.370 nan 0.000 0.573 143 N N 1.603 120.254 118.700 -0.082 0.000 2.416 143 N HA 0.012 4.752 4.740 -0.000 0.000 0.267 143 N C 0.682 176.201 175.510 0.016 0.000 1.294 143 N CA -0.216 52.807 53.050 -0.044 0.000 0.891 143 N CB 0.259 38.711 38.487 -0.059 0.000 1.238 143 N HN 0.151 nan 8.380 nan 0.000 0.508 144 S N -1.213 114.502 115.700 0.027 0.000 2.436 144 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 144 S C 0.696 175.355 174.600 0.099 0.000 1.014 144 S CA 0.001 58.236 58.200 0.059 0.000 0.950 144 S CB -0.293 62.927 63.200 0.034 0.000 0.784 144 S HN 0.050 nan 8.310 nan 0.000 0.504 145 V N 3.477 123.415 119.914 0.040 0.000 2.488 145 V HA 0.506 4.626 4.120 -0.000 0.000 0.277 145 V C -0.322 175.748 176.094 -0.040 0.000 1.046 145 V CA -0.623 61.622 62.300 -0.091 0.000 0.986 145 V CB -0.450 31.295 31.823 -0.131 0.000 0.989 145 V HN 0.609 nan 8.190 nan 0.000 0.475 146 Y N 2.811 122.913 120.300 -0.330 0.000 2.638 146 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 146 Y C -1.613 174.101 175.900 -0.309 0.000 1.155 146 Y CA -1.891 56.108 58.100 -0.168 0.000 1.046 146 Y CB 1.473 39.935 38.460 0.005 0.000 1.303 146 Y HN 0.481 nan 8.280 nan 0.000 0.460 147 W N 2.780 124.219 121.300 0.232 0.000 2.600 147 W HA 0.476 5.136 4.660 0.000 0.000 0.325 147 W C -0.490 176.220 176.519 0.319 0.000 1.034 147 W CA -0.988 56.460 57.345 0.172 0.000 1.226 147 W CB 2.491 32.078 29.460 0.211 0.000 1.379 147 W HN 0.841 nan 8.180 nan 0.000 0.466 148 S N 1.226 117.197 115.700 0.451 0.000 2.572 148 S HA 0.095 4.565 4.470 -0.000 0.000 0.279 148 S C 0.860 175.707 174.600 0.411 0.000 1.341 148 S CA -0.208 58.228 58.200 0.394 0.000 1.043 148 S CB 0.862 64.225 63.200 0.272 0.000 0.887 148 S HN 0.288 nan 8.310 nan 0.000 0.516 149 F N 1.358 121.364 119.950 0.093 0.000 2.126 149 F HA -0.061 4.466 4.527 0.000 0.000 0.299 149 F C 2.077 177.887 175.800 0.017 0.000 1.096 149 F CA 1.204 59.222 58.000 0.030 0.000 1.255 149 F CB -1.130 37.877 39.000 0.012 0.000 0.997 149 F HN 0.566 nan 8.300 nan 0.000 0.479 150 D N -0.361 120.179 120.400 0.233 0.000 2.123 150 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 150 D C 2.459 178.799 176.300 0.066 0.000 0.992 150 D CA 1.751 55.822 54.000 0.118 0.000 0.833 150 D CB -0.582 40.275 40.800 0.094 0.000 0.954 150 D HN 0.316 nan 8.370 nan 0.000 0.455 151 S N 0.080 115.839 115.700 0.099 0.000 2.382 151 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 151 S C 2.223 176.823 174.600 0.001 0.000 1.027 151 S CA 0.635 58.879 58.200 0.073 0.000 0.991 151 S CB -0.633 62.653 63.200 0.142 0.000 0.823 151 S HN 0.257 nan 8.310 nan 0.000 0.469 152 L N 0.960 122.173 121.223 -0.018 0.000 2.072 152 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 152 L C 3.159 179.849 176.870 -0.299 0.000 1.079 152 L CA 1.567 56.289 54.840 -0.196 0.000 0.752 152 L CB -0.698 41.222 42.059 -0.231 0.000 0.906 152 L HN 0.428 nan 8.230 nan 0.000 0.436 153 Q N 0.815 120.510 119.800 -0.174 0.000 2.124 153 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 153 Q C 1.853 177.743 176.000 -0.184 0.000 0.977 153 Q CA 1.852 57.554 55.803 -0.168 0.000 0.850 153 Q CB -0.024 28.671 28.738 -0.072 0.000 0.901 153 Q HN 0.583 nan 8.270 nan 0.000 0.429 154 N N -0.620 117.995 118.700 -0.142 0.000 2.120 154 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 154 N C 1.833 177.222 175.510 -0.202 0.000 1.024 154 N CA 1.082 54.054 53.050 -0.130 0.000 0.852 154 N CB 0.036 38.480 38.487 -0.072 0.000 1.003 154 N HN 0.244 nan 8.380 nan 0.000 0.424 155 Q N 0.931 120.541 119.800 -0.315 0.000 2.079 155 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 155 Q C 2.295 177.978 176.000 -0.528 0.000 0.974 155 Q CA 0.884 56.413 55.803 -0.457 0.000 0.840 155 Q CB -0.465 27.823 28.738 -0.750 0.000 0.898 155 Q HN 0.487 nan 8.270 nan 0.000 0.430 156 L N 0.871 121.745 121.223 -0.581 0.000 2.046 156 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 156 L C 1.916 178.621 176.870 -0.274 0.000 1.077 156 L CA 1.175 55.757 54.840 -0.430 0.000 0.747 156 L CB -0.461 41.382 42.059 -0.359 0.000 0.896 156 L HN 0.122 nan 8.230 nan 0.000 0.432 157 D N 0.197 120.462 120.400 -0.225 0.000 2.117 157 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 157 D C 2.215 178.434 176.300 -0.136 0.000 0.987 157 D CA 1.205 55.108 54.000 -0.161 0.000 0.829 157 D CB -0.016 40.711 40.800 -0.122 0.000 0.961 157 D HN 0.260 nan 8.370 nan 0.000 0.460 158 K N 0.014 120.332 120.400 -0.137 0.000 2.155 158 K HA -0.044 4.275 4.320 -0.000 0.000 0.203 158 K C 2.008 178.561 176.600 -0.078 0.000 1.052 158 K CA 0.744 56.975 56.287 -0.093 0.000 0.948 158 K CB 0.322 32.770 32.500 -0.087 0.000 0.728 158 K HN 0.004 nan 8.250 nan 0.000 0.448 159 K N -0.042 120.293 120.400 -0.109 0.000 2.443 159 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 159 K C 0.805 177.372 176.600 -0.055 0.000 1.278 159 K CA 0.103 56.351 56.287 -0.065 0.000 0.925 159 K CB 0.833 33.294 32.500 -0.064 0.000 1.225 159 K HN -0.029 nan 8.250 nan 0.000 0.514 160 L N 1.573 122.725 121.223 -0.118 0.000 3.202 160 L HA 0.247 4.587 4.340 -0.000 0.000 0.278 160 L C 1.100 177.854 176.870 -0.194 0.000 1.268 160 L CA -0.215 54.556 54.840 -0.114 0.000 1.034 160 L CB 0.862 42.851 42.059 -0.118 0.000 1.407 160 L HN 0.001 nan 8.230 nan 0.000 0.581 161 K N 1.094 121.346 120.400 -0.247 0.000 2.057 161 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 161 K C -0.407 175.836 176.600 -0.594 0.000 1.049 161 K CA 1.606 57.604 56.287 -0.482 0.000 0.931 161 K CB 0.100 32.220 32.500 -0.633 0.000 0.714 161 K HN 0.140 nan 8.250 nan 0.000 0.440 162 Y N -0.072 120.215 120.300 -0.020 0.000 2.329 162 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 162 Y C -0.853 175.065 175.900 0.029 0.000 0.992 162 Y CA -1.077 57.026 58.100 0.005 0.000 1.151 162 Y CB 1.333 39.822 38.460 0.048 0.000 1.150 162 Y HN -0.178 nan 8.280 nan 0.000 0.450 163 I N 3.391 124.065 120.570 0.172 0.000 2.390 163 I HA 0.577 4.747 4.170 -0.000 0.000 0.283 163 I C -0.149 176.075 176.117 0.178 0.000 1.016 163 I CA -0.900 60.501 61.300 0.168 0.000 1.151 163 I CB 1.320 39.435 38.000 0.193 0.000 1.293 163 I HN 0.724 nan 8.210 nan 0.000 0.458 164 A N 7.029 129.925 122.820 0.126 0.000 2.279 164 A HA 0.607 4.927 4.320 -0.000 0.000 0.306 164 A C -0.249 177.353 177.584 0.030 0.000 1.300 164 A CA -0.349 51.730 52.037 0.071 0.000 0.925 164 A CB 0.330 19.349 19.000 0.032 0.000 1.152 164 A HN 0.480 nan 8.150 nan 0.000 0.544 165 V N 4.695 124.622 119.914 0.021 0.000 2.347 165 V HA 0.284 4.404 4.120 -0.000 0.000 0.280 165 V C -0.444 175.613 176.094 -0.062 0.000 1.021 165 V CA -0.188 62.099 62.300 -0.022 0.000 0.847 165 V CB 0.847 32.654 31.823 -0.025 0.000 0.990 165 V HN 0.704 nan 8.190 nan 0.000 0.444 166 I N 3.972 124.467 120.570 -0.125 0.000 2.312 166 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 166 I C 0.632 176.725 176.117 -0.040 0.000 1.008 166 I CA 0.654 61.863 61.300 -0.152 0.000 1.226 166 I CB 1.566 39.294 38.000 -0.454 0.000 1.371 166 I HN 0.506 nan 8.210 nan 0.000 0.468 167 S N 4.698 120.404 115.700 0.010 0.000 2.562 167 S HA 0.867 5.337 4.470 -0.000 0.000 0.275 167 S C 0.014 174.638 174.600 0.040 0.000 1.281 167 S CA -0.501 57.732 58.200 0.054 0.000 1.045 167 S CB 1.309 64.537 63.200 0.047 0.000 0.962 167 S HN 0.751 nan 8.310 nan 0.000 0.503 168 A N 2.429 125.256 122.820 0.012 0.000 2.564 168 A HA 0.829 5.149 4.320 -0.000 0.000 0.288 168 A C -1.015 176.539 177.584 -0.051 0.000 1.164 168 A CA -0.954 51.033 52.037 -0.082 0.000 0.712 168 A CB 1.325 20.188 19.000 -0.228 0.000 1.303 168 A HN 0.808 nan 8.150 nan 0.000 0.418 169 E N -0.412 119.746 120.200 -0.069 0.000 2.392 169 E HA 0.752 5.102 4.350 -0.000 0.000 0.269 169 E C -0.658 176.063 176.600 0.203 0.000 0.924 169 E CA -0.554 55.880 56.400 0.056 0.000 0.784 169 E CB 1.962 31.702 29.700 0.066 0.000 1.292 169 E HN 0.885 nan 8.360 nan 0.000 0.447 170 S N 0.172 116.031 115.700 0.265 0.000 2.632 170 S HA 0.738 5.208 4.470 -0.000 0.000 0.289 170 S C -0.932 173.752 174.600 0.141 0.000 1.115 170 S CA -0.880 57.459 58.200 0.232 0.000 0.889 170 S CB 1.816 65.046 63.200 0.050 0.000 1.116 170 S HN 0.768 nan 8.310 nan 0.000 0.486 171 K N 0.260 120.615 120.400 -0.075 0.000 2.555 171 K HA 0.695 5.015 4.320 -0.000 0.000 0.279 171 K C -1.826 174.662 176.600 -0.186 0.000 0.986 171 K CA -1.058 55.089 56.287 -0.233 0.000 0.880 171 K CB 1.173 33.329 32.500 -0.574 0.000 1.474 171 K HN 0.579 nan 8.250 nan 0.000 0.433 172 I N 1.116 121.596 120.570 -0.151 0.000 2.378 172 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 172 I C -1.059 174.999 176.117 -0.098 0.000 0.992 172 I CA -0.427 60.823 61.300 -0.082 0.000 1.154 172 I CB 1.915 39.875 38.000 -0.067 0.000 1.315 172 I HN 0.710 nan 8.210 nan 0.000 0.448 173 E N 5.673 125.866 120.200 -0.013 0.000 2.278 173 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 173 E C -0.724 175.902 176.600 0.043 0.000 0.890 173 E CA -0.449 55.900 56.400 -0.085 0.000 0.770 173 E CB 0.846 30.343 29.700 -0.339 0.000 1.212 173 E HN 0.461 nan 8.360 nan 0.000 0.415 174 N N 4.122 122.816 118.700 -0.010 0.000 2.727 174 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 174 N C -0.844 174.684 175.510 0.030 0.000 1.048 174 N CA 1.397 54.456 53.050 0.016 0.000 0.714 174 N CB -0.864 37.645 38.487 0.037 0.000 0.959 174 N HN 0.890 nan 8.380 nan 0.000 0.544 175 E N -2.390 117.816 120.200 0.010 0.000 2.722 175 E HA -0.272 4.078 4.350 -0.000 0.000 0.265 175 E C -0.557 176.039 176.600 -0.005 0.000 1.081 175 E CA 1.168 57.567 56.400 -0.001 0.000 0.781 175 E CB -0.771 28.927 29.700 -0.004 0.000 1.372 175 E HN 0.551 nan 8.360 nan 0.000 0.423 176 K N 0.396 120.802 120.400 0.011 0.000 2.422 176 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 176 K C -0.531 175.990 176.600 -0.131 0.000 0.933 176 K CA -1.015 55.226 56.287 -0.077 0.000 0.798 176 K CB 1.720 34.151 32.500 -0.114 0.000 1.238 176 K HN -0.153 nan 8.250 nan 0.000 0.428 177 K N 2.084 122.342 120.400 -0.237 0.000 2.276 177 K HA 0.238 4.558 4.320 -0.000 0.000 0.283 177 K C -1.526 174.769 176.600 -0.508 0.000 1.044 177 K CA 0.202 56.315 56.287 -0.290 0.000 0.944 177 K CB 0.325 32.674 32.500 -0.252 0.000 1.012 177 K HN 0.416 nan 8.250 nan 0.000 0.472 178 Y N 3.051 123.151 120.300 -0.333 0.000 2.485 178 Y HA 0.409 4.958 4.550 -0.000 0.000 0.345 178 Y C -0.946 174.840 175.900 -0.189 0.000 0.998 178 Y CA -0.639 57.373 58.100 -0.146 0.000 1.059 178 Y CB 1.582 40.017 38.460 -0.042 0.000 1.234 178 Y HN 0.444 nan 8.280 nan 0.000 0.461 179 Y N 1.089 121.682 120.300 0.489 0.000 2.446 179 Y HA 0.518 5.068 4.550 -0.000 0.000 0.345 179 Y C -0.387 175.525 175.900 0.020 0.000 0.984 179 Y CA -1.400 56.821 58.100 0.201 0.000 1.058 179 Y CB 2.126 40.543 38.460 -0.072 0.000 1.220 179 Y HN 0.347 nan 8.280 nan 0.000 0.455 180 K N 2.744 122.972 120.400 -0.285 0.000 2.463 180 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 180 K C -2.033 174.271 176.600 -0.495 0.000 0.942 180 K CA -0.630 55.308 56.287 -0.581 0.000 0.814 180 K CB 0.865 32.516 32.500 -1.416 0.000 1.122 180 K HN 0.641 nan 8.250 nan 0.000 0.425 181 Y N 2.814 123.135 120.300 0.035 0.000 2.320 181 Y HA 0.272 4.822 4.550 -0.000 0.000 0.334 181 Y C 0.915 176.806 175.900 -0.015 0.000 1.055 181 Y CA -0.498 57.623 58.100 0.034 0.000 1.143 181 Y CB 1.364 39.900 38.460 0.127 0.000 1.193 181 Y HN 0.653 nan 8.280 nan 0.000 0.477 182 N N 0.317 119.062 118.700 0.075 0.000 2.445 182 N HA 0.075 4.815 4.740 -0.000 0.000 0.204 182 N C -0.472 175.056 175.510 0.029 0.000 1.098 182 N CA 0.480 53.541 53.050 0.017 0.000 0.859 182 N CB 0.705 39.176 38.487 -0.028 0.000 1.249 182 N HN 0.600 nan 8.380 nan 0.000 0.462 183 S N -0.745 114.977 115.700 0.035 0.000 2.611 183 S HA 0.834 5.304 4.470 -0.000 0.000 0.268 183 S C -1.688 172.917 174.600 0.008 0.000 1.156 183 S CA -0.782 57.429 58.200 0.019 0.000 0.817 183 S CB 2.311 65.516 63.200 0.009 0.000 1.122 183 S HN 0.196 nan 8.310 nan 0.000 0.466 184 A N 0.827 123.647 122.820 -0.000 0.000 2.547 184 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 184 A C -1.229 176.353 177.584 -0.003 0.000 1.056 184 A CA -0.873 51.156 52.037 -0.013 0.000 0.688 184 A CB 1.084 20.070 19.000 -0.023 0.000 1.282 184 A HN 0.866 nan 8.150 nan 0.000 0.400 185 N N -0.205 118.495 118.700 0.000 0.000 2.292 185 N HA 0.643 5.383 4.740 -0.000 0.000 0.303 185 N C -1.421 174.122 175.510 0.056 0.000 1.140 185 N CA -0.663 52.400 53.050 0.021 0.000 0.788 185 N CB 2.170 40.663 38.487 0.009 0.000 1.361 185 N HN 0.512 nan 8.380 nan 0.000 0.489 186 L N 2.257 123.531 121.223 0.086 0.000 2.280 186 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 186 L C -1.490 175.515 176.870 0.224 0.000 1.023 186 L CA -0.450 54.472 54.840 0.137 0.000 0.819 186 L CB 0.368 42.490 42.059 0.106 0.000 1.212 186 L HN 0.437 nan 8.230 nan 0.000 0.420 187 F N 5.013 124.998 119.950 0.058 0.000 2.385 187 F HA 0.661 5.188 4.527 -0.000 0.000 0.360 187 F C 0.047 175.890 175.800 0.072 0.000 1.122 187 F CA -0.555 57.478 58.000 0.054 0.000 1.090 187 F CB 0.817 39.840 39.000 0.038 0.000 1.150 187 F HN 0.628 nan 8.300 nan 0.000 0.472 188 T N 1.305 115.833 114.554 -0.043 0.000 2.907 188 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 188 T C -0.480 174.063 174.700 -0.261 0.000 1.066 188 T CA -0.617 61.387 62.100 -0.159 0.000 1.012 188 T CB 1.875 70.764 68.868 0.036 0.000 1.184 188 T HN 0.510 nan 8.240 nan 0.000 0.522 189 D N -0.763 119.496 120.400 -0.234 0.000 3.068 189 D HA -0.124 4.516 4.640 -0.000 0.000 0.218 189 D C -0.202 175.983 176.300 -0.192 0.000 1.145 189 D CA 0.326 54.227 54.000 -0.165 0.000 0.896 189 D CB -1.090 39.671 40.800 -0.066 0.000 1.105 189 D HN 0.566 nan 8.370 nan 0.000 0.423 190 L N 1.598 122.609 121.223 -0.354 0.000 2.418 190 L HA 0.314 4.654 4.340 -0.000 0.000 0.274 190 L C 0.929 177.703 176.870 -0.161 0.000 1.135 190 L CA 0.686 55.369 54.840 -0.262 0.000 0.870 190 L CB 0.736 42.555 42.059 -0.400 0.000 1.154 190 L HN 0.176 nan 8.230 nan 0.000 0.462 191 T N 1.032 115.541 114.554 -0.076 0.000 2.926 191 T HA 0.307 4.657 4.350 -0.000 0.000 0.289 191 T C 0.828 175.484 174.700 -0.074 0.000 1.054 191 T CA -0.159 61.898 62.100 -0.073 0.000 1.015 191 T CB 1.265 70.116 68.868 -0.029 0.000 1.167 191 T HN 0.316 nan 8.240 nan 0.000 0.526 192 V N 0.938 120.788 119.914 -0.107 0.000 2.594 192 V HA -0.130 3.990 4.120 -0.000 0.000 0.253 192 V C 2.347 178.331 176.094 -0.185 0.000 1.069 192 V CA 2.014 64.197 62.300 -0.196 0.000 1.082 192 V CB -0.926 30.757 31.823 -0.233 0.000 0.680 192 V HN 0.901 nan 8.190 nan 0.000 0.469 193 Q N 0.659 120.454 119.800 -0.008 0.000 2.079 193 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 193 Q C 2.507 178.636 176.000 0.215 0.000 0.974 193 Q CA 2.074 57.982 55.803 0.175 0.000 0.840 193 Q CB -0.493 28.366 28.738 0.202 0.000 0.898 193 Q HN 0.844 nan 8.270 nan 0.000 0.430 194 S N -0.036 115.754 115.700 0.151 0.000 2.387 194 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 194 S C 1.878 176.614 174.600 0.227 0.000 1.026 194 S CA 0.732 59.084 58.200 0.253 0.000 0.972 194 S CB -0.468 62.885 63.200 0.254 0.000 0.814 194 S HN 0.301 nan 8.310 nan 0.000 0.477 195 L N 1.625 122.886 121.223 0.062 0.000 1.990 195 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 195 L C 2.558 179.388 176.870 -0.065 0.000 1.072 195 L CA 1.958 56.776 54.840 -0.038 0.000 0.755 195 L CB -0.965 41.044 42.059 -0.083 0.000 0.889 195 L HN 0.488 nan 8.230 nan 0.000 0.432 196 C N -0.859 118.377 119.300 -0.106 0.000 2.450 196 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 196 C C 2.857 177.934 174.990 0.145 0.000 1.335 196 C CA 0.829 59.749 59.018 -0.163 0.000 1.749 196 C CB -1.088 26.263 27.740 -0.649 0.000 1.963 196 C HN 0.596 nan 8.230 nan 0.000 0.501 197 R N 1.235 121.965 120.500 0.382 0.000 2.081 197 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 197 R C 2.248 178.738 176.300 0.316 0.000 1.131 197 R CA 1.979 58.351 56.100 0.453 0.000 0.960 197 R CB -0.660 29.888 30.300 0.413 0.000 0.856 197 R HN 0.508 nan 8.270 nan 0.000 0.436 198 G N 0.981 109.876 108.800 0.159 0.000 2.422 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 198 G C 1.466 176.308 174.900 -0.096 0.000 1.146 198 G CA 0.906 45.878 45.100 -0.213 0.000 0.769 198 G HN 0.297 nan 8.290 nan 0.000 0.547 199 I N 0.262 120.801 120.570 -0.052 0.000 2.202 199 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 199 I C 2.628 178.765 176.117 0.034 0.000 1.091 199 I CA 1.404 62.684 61.300 -0.032 0.000 1.368 199 I CB -0.231 37.746 38.000 -0.038 0.000 1.058 199 I HN 0.254 nan 8.210 nan 0.000 0.410 200 E N 1.064 121.327 120.200 0.106 0.000 2.118 200 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 200 E C 1.812 178.492 176.600 0.133 0.000 0.992 200 E CA 1.585 58.080 56.400 0.158 0.000 0.804 200 E CB 0.007 29.883 29.700 0.293 0.000 0.741 200 E HN 0.327 nan 8.360 nan 0.000 0.458 201 N N -1.414 117.368 118.700 0.136 0.000 2.416 201 N HA -0.012 4.728 4.740 -0.000 0.000 0.177 201 N C 0.829 176.388 175.510 0.082 0.000 1.036 201 N CA 1.211 54.337 53.050 0.126 0.000 0.901 201 N CB 0.704 39.303 38.487 0.186 0.000 0.976 201 N HN 0.275 nan 8.380 nan 0.000 0.444 202 G N -0.676 108.153 108.800 0.048 0.000 2.201 202 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 202 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 202 G C 0.550 175.444 174.900 -0.009 0.000 0.994 202 G CA 0.342 45.451 45.100 0.015 0.000 0.644 202 G HN 0.350 nan 8.290 nan 0.000 0.508 203 D N 0.273 120.669 120.400 -0.007 0.000 2.277 203 D HA 0.167 4.807 4.640 -0.000 0.000 0.208 203 D C 1.276 177.490 176.300 -0.144 0.000 0.962 203 D CA 0.757 54.734 54.000 -0.038 0.000 0.865 203 D CB 0.508 41.346 40.800 0.063 0.000 0.939 203 D HN 0.543 nan 8.370 nan 0.000 0.510 204 I N 1.102 121.560 120.570 -0.186 0.000 2.465 204 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 204 I C -0.036 175.992 176.117 -0.148 0.000 1.014 204 I CA -0.915 60.273 61.300 -0.187 0.000 1.093 204 I CB 1.924 39.782 38.000 -0.236 0.000 1.267 204 I HN -0.447 nan 8.210 nan 0.000 0.431 205 K N 4.975 125.273 120.400 -0.170 0.000 2.208 205 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 205 K C -0.875 175.506 176.600 -0.365 0.000 0.953 205 K CA -0.844 55.318 56.287 -0.209 0.000 0.837 205 K CB 2.672 35.065 32.500 -0.178 0.000 1.131 205 K HN 0.253 nan 8.250 nan 0.000 0.431 206 V N 2.144 121.799 119.914 -0.432 0.000 2.333 206 V HA 0.101 4.221 4.120 -0.000 0.000 0.274 206 V C -0.464 175.334 176.094 -0.493 0.000 1.028 206 V CA -0.652 61.211 62.300 -0.728 0.000 0.851 206 V CB 1.009 32.382 31.823 -0.750 0.000 1.000 206 V HN 0.566 nan 8.190 nan 0.000 0.456 207 D N 4.701 124.804 120.400 -0.495 0.000 2.392 207 D HA 0.445 5.085 4.640 -0.000 0.000 0.228 207 D C -0.231 175.911 176.300 -0.263 0.000 1.074 207 D CA -0.243 53.570 54.000 -0.312 0.000 0.838 207 D CB 1.093 41.743 40.800 -0.250 0.000 1.067 207 D HN 0.419 nan 8.370 nan 0.000 0.511 208 I N 4.111 124.540 120.570 -0.234 0.000 2.371 208 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 208 I C 0.728 176.753 176.117 -0.154 0.000 1.028 208 I CA -0.234 60.950 61.300 -0.194 0.000 1.345 208 I CB 0.708 38.544 38.000 -0.274 0.000 1.407 208 I HN 0.144 nan 8.210 nan 0.000 0.501 209 R N 7.351 127.789 120.500 -0.103 0.000 2.681 209 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 209 R C -1.069 175.196 176.300 -0.058 0.000 1.563 209 R CA -0.358 55.739 56.100 -0.004 0.000 1.673 209 R CB 0.514 30.846 30.300 0.053 0.000 1.258 209 R HN 0.549 nan 8.270 nan 0.000 0.650 210 I N 0.977 121.343 120.570 -0.339 0.000 2.337 210 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 210 I C 0.677 176.531 176.117 -0.438 0.000 1.041 210 I CA -0.369 60.752 61.300 -0.298 0.000 1.199 210 I CB 1.615 39.497 38.000 -0.196 0.000 1.370 210 I HN 0.433 nan 8.210 nan 0.000 0.470 211 G N 4.175 112.870 108.800 -0.176 0.000 3.286 211 G HA2 0.903 4.863 3.960 -0.000 0.000 0.166 211 G HA3 0.903 4.863 3.960 -0.000 0.000 0.166 211 G C -1.256 173.665 174.900 0.034 0.000 1.155 211 G CA -0.383 44.774 45.100 0.095 0.000 0.871 211 G HN 0.649 nan 8.290 nan 0.000 0.637 212 A N -1.811 121.033 122.820 0.039 0.000 2.556 212 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 212 A C -1.719 175.607 177.584 -0.429 0.000 1.091 212 A CA -0.671 51.280 52.037 -0.143 0.000 0.704 212 A CB 0.788 19.794 19.000 0.009 0.000 1.300 212 A HN 0.503 nan 8.150 nan 0.000 0.406 213 Y N 0.816 120.915 120.300 -0.335 0.000 2.336 213 Y HA 0.347 4.897 4.550 -0.000 0.000 0.331 213 Y C 1.351 176.958 175.900 -0.487 0.000 1.211 213 Y CA 0.513 58.416 58.100 -0.329 0.000 1.346 213 Y CB 0.782 39.069 38.460 -0.289 0.000 1.271 213 Y HN 0.728 nan 8.280 nan 0.000 0.538 214 H N -0.488 118.710 119.070 0.214 0.000 3.241 214 H HA 0.213 4.769 4.556 -0.000 0.000 0.260 214 H C -0.265 175.142 175.328 0.133 0.000 1.084 214 H CA 0.330 56.490 56.048 0.187 0.000 1.203 214 H CB 0.783 30.683 29.762 0.230 0.000 1.524 214 H HN 0.505 nan 8.280 nan 0.000 0.521 215 S N -0.312 115.503 115.700 0.192 0.000 2.549 215 S HA 0.666 5.136 4.470 -0.000 0.000 0.280 215 S C 0.465 175.090 174.600 0.041 0.000 1.109 215 S CA -0.196 58.074 58.200 0.116 0.000 0.905 215 S CB 3.467 66.742 63.200 0.125 0.000 1.081 215 S HN 0.571 nan 8.310 nan 0.000 0.477 216 G N 2.111 110.918 108.800 0.011 0.000 2.627 216 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 216 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 216 G C 0.139 174.997 174.900 -0.070 0.000 1.331 216 G CA -0.070 45.010 45.100 -0.034 0.000 0.891 216 G HN 0.777 nan 8.290 nan 0.000 0.539 217 K N 0.063 120.403 120.400 -0.099 0.000 2.209 217 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 217 K C 2.134 178.634 176.600 -0.167 0.000 1.048 217 K CA 1.578 57.796 56.287 -0.114 0.000 0.940 217 K CB -0.120 32.312 32.500 -0.113 0.000 0.729 217 K HN 0.407 nan 8.250 nan 0.000 0.451 218 K N 1.239 121.487 120.400 -0.253 0.000 2.444 218 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 218 K C 0.162 176.609 176.600 -0.254 0.000 1.024 218 K CA -0.057 56.007 56.287 -0.372 0.000 1.077 218 K CB 0.252 32.246 32.500 -0.843 0.000 0.833 218 K HN 0.022 nan 8.250 nan 0.000 0.517 219 K N 0.847 121.146 120.400 -0.169 0.000 2.473 219 K HA -0.139 4.181 4.320 -0.000 0.000 0.277 219 K C 0.768 177.153 176.600 -0.359 0.000 1.052 219 K CA 1.108 57.292 56.287 -0.171 0.000 1.114 219 K CB -0.041 32.419 32.500 -0.065 0.000 0.869 219 K HN 0.382 nan 8.250 nan 0.000 0.481 220 G N 3.041 111.402 108.800 -0.731 0.000 2.195 220 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 220 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 220 G C 0.028 174.651 174.900 -0.461 0.000 0.984 220 G CA 0.419 44.806 45.100 -1.188 0.000 0.633 220 G HN 0.650 nan 8.290 nan 0.000 0.525 221 K N 1.338 121.607 120.400 -0.217 0.000 2.270 221 K HA 0.463 4.783 4.320 -0.000 0.000 0.276 221 K C 0.442 177.076 176.600 0.057 0.000 1.023 221 K CA -0.033 56.234 56.287 -0.034 0.000 0.955 221 K CB 0.274 32.765 32.500 -0.015 0.000 0.975 221 K HN 0.043 nan 8.250 nan 0.000 0.471 222 T N 3.326 117.907 114.554 0.046 0.000 2.908 222 T HA -0.092 4.258 4.350 -0.000 0.000 0.301 222 T C -0.338 174.380 174.700 0.031 0.000 1.019 222 T CA 0.528 62.647 62.100 0.030 0.000 1.152 222 T CB -0.203 68.678 68.868 0.022 0.000 0.966 222 T HN 0.533 nan 8.240 nan 0.000 0.540 223 H N 2.599 121.492 119.070 -0.296 0.000 2.854 223 H HA 0.197 4.753 4.556 -0.000 0.000 0.275 223 H C -0.900 174.103 175.328 -0.543 0.000 1.198 223 H CA -0.922 54.743 56.048 -0.638 0.000 1.489 223 H CB 0.504 29.488 29.762 -1.296 0.000 1.519 223 H HN 0.476 nan 8.280 nan 0.000 0.503 224 D N 3.094 123.367 120.400 -0.212 0.000 2.338 224 D HA -0.019 4.621 4.640 -0.000 0.000 0.255 224 D C 0.836 176.952 176.300 -0.306 0.000 1.237 224 D CA 0.090 53.958 54.000 -0.220 0.000 0.883 224 D CB 0.627 41.383 40.800 -0.074 0.000 1.087 224 D HN 0.709 nan 8.370 nan 0.000 0.485 225 H N 3.139 122.032 119.070 -0.295 0.000 2.556 225 H HA 0.208 4.764 4.556 -0.000 0.000 0.268 225 H C 1.097 176.369 175.328 -0.093 0.000 0.996 225 H CA 0.765 56.645 56.048 -0.280 0.000 1.157 225 H CB 0.143 29.732 29.762 -0.289 0.000 1.355 225 H HN 0.646 nan 8.280 nan 0.000 0.597 226 G N 1.056 109.874 108.800 0.030 0.000 2.895 226 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 226 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 226 G C -0.312 174.606 174.900 0.030 0.000 1.108 226 G CA -0.439 44.695 45.100 0.055 0.000 0.761 226 G HN 0.176 nan 8.290 nan 0.000 0.611 227 T N 1.723 116.309 114.554 0.052 0.000 2.817 227 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 227 T C 0.886 175.500 174.700 -0.143 0.000 0.958 227 T CA 1.027 63.111 62.100 -0.027 0.000 1.157 227 T CB 1.132 70.077 68.868 0.128 0.000 0.898 227 T HN 1.760 nan 8.240 nan 0.000 0.536 228 A N 3.550 126.181 122.820 -0.315 0.000 2.337 228 A HA 0.766 5.086 4.320 -0.000 0.000 0.329 228 A C -0.720 176.454 177.584 -0.683 0.000 1.146 228 A CA -0.758 51.069 52.037 -0.349 0.000 0.800 228 A CB 0.589 19.465 19.000 -0.207 0.000 1.220 228 A HN 0.757 nan 8.150 nan 0.000 0.472 229 F N 1.766 121.336 119.950 -0.633 0.000 2.385 229 F HA 0.537 5.064 4.527 -0.000 0.000 0.360 229 F C 0.872 176.440 175.800 -0.386 0.000 1.122 229 F CA 0.074 57.702 58.000 -0.621 0.000 1.090 229 F CB 1.482 39.874 39.000 -1.014 0.000 1.150 229 F HN 0.507 nan 8.300 nan 0.000 0.472 230 R N 4.047 124.436 120.500 -0.183 0.000 2.628 230 R HA 0.658 4.998 4.340 -0.000 0.000 0.288 230 R C -1.389 174.851 176.300 -0.100 0.000 0.980 230 R CA -0.973 55.056 56.100 -0.119 0.000 0.891 230 R CB 3.066 33.285 30.300 -0.134 0.000 1.188 230 R HN 0.667 nan 8.270 nan 0.000 0.450 231 I N 1.581 122.109 120.570 -0.069 0.000 2.530 231 I HA 0.272 4.442 4.170 -0.000 0.000 0.297 231 I C -0.609 175.454 176.117 -0.090 0.000 1.011 231 I CA -0.979 60.267 61.300 -0.089 0.000 1.107 231 I CB 1.872 39.832 38.000 -0.066 0.000 1.285 231 I HN 0.532 nan 8.210 nan 0.000 0.436 232 N N 7.223 125.873 118.700 -0.084 0.000 2.452 232 N HA 0.041 4.780 4.740 -0.000 0.000 0.266 232 N C 0.689 176.136 175.510 -0.104 0.000 1.209 232 N CA 0.099 53.109 53.050 -0.066 0.000 0.929 232 N CB 0.863 39.330 38.487 -0.033 0.000 1.063 232 N HN 0.632 nan 8.380 nan 0.000 0.472 233 M N 1.967 121.479 119.600 -0.148 0.000 2.267 233 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 233 M C 0.906 177.107 176.300 -0.166 0.000 1.063 233 M CA 1.162 56.322 55.300 -0.234 0.000 1.090 233 M CB -0.335 32.045 32.600 -0.368 0.000 1.392 233 M HN 0.589 nan 8.290 nan 0.000 0.422 234 E N -0.003 120.141 120.200 -0.094 0.000 2.482 234 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 234 E C 1.124 177.699 176.600 -0.043 0.000 1.047 234 E CA 0.562 56.926 56.400 -0.060 0.000 0.869 234 E CB 0.169 29.852 29.700 -0.029 0.000 0.836 234 E HN 0.393 nan 8.360 nan 0.000 0.520 235 K N 0.227 120.608 120.400 -0.031 0.000 2.413 235 K HA 0.223 4.543 4.320 -0.000 0.000 0.204 235 K C 1.845 178.488 176.600 0.071 0.000 1.041 235 K CA -0.151 56.169 56.287 0.054 0.000 1.082 235 K CB 0.569 33.174 32.500 0.175 0.000 0.871 235 K HN 0.108 nan 8.250 nan 0.000 0.535 236 L N 0.495 121.650 121.223 -0.113 0.000 2.081 236 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 236 L C 2.045 178.883 176.870 -0.054 0.000 1.080 236 L CA 1.402 56.059 54.840 -0.307 0.000 0.754 236 L CB -0.644 40.965 42.059 -0.749 0.000 0.893 236 L HN 0.128 nan 8.230 nan 0.000 0.433 237 L N -0.501 120.694 121.223 -0.047 0.000 2.362 237 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 237 L C 2.126 178.965 176.870 -0.052 0.000 1.134 237 L CA 0.837 55.674 54.840 -0.004 0.000 0.807 237 L CB -0.308 41.737 42.059 -0.024 0.000 0.927 237 L HN 0.288 nan 8.230 nan 0.000 0.447 238 E N -1.362 118.736 120.200 -0.169 0.000 2.481 238 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 238 E C 0.594 176.726 176.600 -0.780 0.000 1.047 238 E CA 0.542 56.651 56.400 -0.485 0.000 0.867 238 E CB 0.312 29.628 29.700 -0.639 0.000 0.858 238 E HN 0.508 nan 8.360 nan 0.000 0.513 239 Y N -1.167 119.224 120.300 0.150 0.000 2.527 239 Y HA 0.390 4.940 4.550 -0.000 0.000 0.247 239 Y C 0.798 176.843 175.900 0.242 0.000 1.138 239 Y CA -0.174 58.046 58.100 0.199 0.000 1.228 239 Y CB 1.731 40.336 38.460 0.242 0.000 1.252 239 Y HN -0.007 nan 8.280 nan 0.000 0.531 240 G N -0.373 108.645 108.800 0.363 0.000 2.427 240 G HA2 0.430 4.390 3.960 -0.000 0.000 0.306 240 G HA3 0.430 4.390 3.960 -0.000 0.000 0.306 240 G C -1.758 173.294 174.900 0.254 0.000 1.280 240 G CA -0.899 44.355 45.100 0.258 0.000 0.837 240 G HN -0.141 nan 8.290 nan 0.000 0.482 241 E N -1.083 119.239 120.200 0.203 0.000 2.202 241 E HA 0.654 5.004 4.350 -0.000 0.000 0.272 241 E C -0.634 176.123 176.600 0.261 0.000 0.951 241 E CA -0.443 56.061 56.400 0.172 0.000 0.813 241 E CB 2.368 32.125 29.700 0.096 0.000 1.151 241 E HN 0.385 nan 8.360 nan 0.000 0.398 242 V N 2.591 122.610 119.914 0.175 0.000 2.577 242 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 242 V C -0.671 175.475 176.094 0.086 0.000 1.042 242 V CA -0.892 61.498 62.300 0.150 0.000 0.872 242 V CB 1.608 33.474 31.823 0.071 0.000 0.998 242 V HN 0.603 nan 8.190 nan 0.000 0.423 243 K N 3.570 124.019 120.400 0.082 0.000 2.422 243 K HA 0.735 5.055 4.320 -0.000 0.000 0.251 243 K C -1.234 175.389 176.600 0.039 0.000 0.933 243 K CA -0.673 55.645 56.287 0.051 0.000 0.798 243 K CB 2.419 34.949 32.500 0.050 0.000 1.238 243 K HN 0.356 nan 8.250 nan 0.000 0.428 244 V N 5.635 125.563 119.914 0.023 0.000 2.673 244 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 244 V C 1.206 177.308 176.094 0.013 0.000 1.046 244 V CA 0.493 62.802 62.300 0.014 0.000 1.126 244 V CB 0.377 32.205 31.823 0.008 0.000 0.934 244 V HN 0.771 nan 8.190 nan 0.000 0.487 245 I N 4.026 124.602 120.570 0.009 0.000 2.900 245 I HA 0.154 4.324 4.170 -0.000 0.000 0.251 245 I C 0.438 176.555 176.117 0.001 0.000 1.102 245 I CA 0.695 61.997 61.300 0.002 0.000 1.457 245 I CB 0.270 38.268 38.000 -0.003 0.000 1.285 245 I HN 0.379 nan 8.210 nan 0.000 0.459 246 V N 0.000 119.916 119.914 0.003 0.000 2.409 246 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 246 V CA 0.000 62.304 62.300 0.007 0.000 1.235 246 V CB 0.000 31.831 31.823 0.014 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556