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 3c7j_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXRKSDRE AFLSSVLGNE QPPAHLARTV IEEKLRNAII DGSLPSGTAL DATA SEQUENCE RQQELATLFG VSRXPVREAL RQLEAQSLLR VETHKGAVVA PLITEDAVDA DATA SEQUENCE YALRILLESE ALRLSIPLLD ADDLAAAASY IEQLEVETDF GQIGRLNRXF DATA SEQUENCE HLSLYAKTHN KRLXRLVEEG LNEEERFLRF NLSSXXXXXX SQDDHWQLLR DATA SEQUENCE LAEQKAVEPC VEALQYHLNR GVQAVTQYLQ SQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 N N 0.402 119.099 118.700 -0.005 0.000 2.384 -1 N HA 0.823 5.563 4.740 -0.000 0.000 0.301 -1 N C 0.311 175.818 175.510 -0.005 0.000 1.133 -1 N CA 0.044 53.090 53.050 -0.007 0.000 0.853 -1 N CB 1.568 40.048 38.487 -0.010 0.000 1.241 -1 N HN 1.044 nan 8.380 nan 0.000 0.502 3 K N 1.026 121.426 120.400 -0.000 0.000 2.032 3 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 3 K C 1.628 178.233 176.600 0.010 0.000 1.048 3 K CA 2.487 58.778 56.287 0.006 0.000 0.927 3 K CB -0.150 32.353 32.500 0.005 0.000 0.712 3 K HN 0.325 nan 8.250 nan 0.000 0.441 4 S N 0.508 116.212 115.700 0.006 0.000 2.383 4 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 4 S C 1.494 176.104 174.600 0.017 0.000 1.026 4 S CA 1.287 59.492 58.200 0.008 0.000 0.981 4 S CB -0.349 62.853 63.200 0.003 0.000 0.818 4 S HN 0.301 nan 8.310 nan 0.000 0.472 5 D N 1.831 122.240 120.400 0.015 0.000 2.117 5 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 5 D C 2.086 178.421 176.300 0.059 0.000 0.987 5 D CA 1.216 55.230 54.000 0.024 0.000 0.829 5 D CB -0.405 40.393 40.800 -0.004 0.000 0.961 5 D HN 0.515 nan 8.370 nan 0.000 0.460 6 R N 0.970 121.498 120.500 0.047 0.000 2.081 6 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 6 R C 1.948 178.323 176.300 0.125 0.000 1.131 6 R CA 1.343 57.501 56.100 0.097 0.000 0.960 6 R CB 0.037 30.372 30.300 0.059 0.000 0.856 6 R HN 0.177 nan 8.270 nan 0.000 0.436 7 E N 0.018 120.253 120.200 0.059 0.000 2.051 7 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 7 E C 1.996 178.605 176.600 0.014 0.000 0.991 7 E CA 1.342 57.754 56.400 0.020 0.000 0.799 7 E CB -0.165 29.532 29.700 -0.003 0.000 0.748 7 E HN 0.491 nan 8.360 nan 0.000 0.449 8 A N 0.945 123.788 122.820 0.039 0.000 1.902 8 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 8 A C 2.004 179.630 177.584 0.070 0.000 1.181 8 A CA 1.231 53.289 52.037 0.036 0.000 0.623 8 A CB -0.731 18.295 19.000 0.043 0.000 0.818 8 A HN 0.343 nan 8.150 nan 0.000 0.443 9 F N 0.643 120.575 119.950 -0.030 0.000 2.102 9 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 9 F C 1.901 177.683 175.800 -0.030 0.000 1.105 9 F CA 1.725 59.711 58.000 -0.024 0.000 1.239 9 F CB -0.371 38.619 39.000 -0.017 0.000 0.991 9 F HN 0.138 nan 8.300 nan 0.000 0.474 10 L N -0.767 120.414 121.223 -0.071 0.000 2.083 10 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 10 L C 2.753 179.485 176.870 -0.230 0.000 1.083 10 L CA 1.548 56.276 54.840 -0.187 0.000 0.752 10 L CB -1.040 40.977 42.059 -0.070 0.000 0.899 10 L HN 0.229 nan 8.230 nan 0.000 0.433 11 S N -0.354 115.240 115.700 -0.177 0.000 2.368 11 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 11 S C 2.259 176.763 174.600 -0.159 0.000 1.029 11 S CA 1.567 59.663 58.200 -0.174 0.000 0.988 11 S CB -0.175 62.948 63.200 -0.127 0.000 0.838 11 S HN 0.611 nan 8.310 nan 0.000 0.462 12 S N 0.158 115.758 115.700 -0.166 0.000 2.423 12 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 12 S C 1.723 176.202 174.600 -0.202 0.000 1.014 12 S CA 1.104 59.214 58.200 -0.151 0.000 0.965 12 S CB -0.398 62.733 63.200 -0.115 0.000 0.785 12 S HN 0.345 nan 8.310 nan 0.000 0.495 13 V N 0.975 120.695 119.914 -0.323 0.000 2.575 13 V HA 0.243 4.363 4.120 -0.000 0.000 0.242 13 V C 2.140 178.138 176.094 -0.160 0.000 1.045 13 V CA 1.108 63.227 62.300 -0.301 0.000 1.065 13 V CB -0.363 31.150 31.823 -0.518 0.000 0.717 13 V HN 0.449 nan 8.190 nan 0.000 0.467 14 L N -0.443 120.698 121.223 -0.136 0.000 2.590 14 L HA 0.512 4.852 4.340 -0.000 0.000 0.227 14 L C 1.212 178.088 176.870 0.010 0.000 1.099 14 L CA 0.636 55.466 54.840 -0.017 0.000 0.872 14 L CB -0.281 41.812 42.059 0.056 0.000 1.088 14 L HN 0.489 nan 8.230 nan 0.000 0.479 15 G N 1.974 110.737 108.800 -0.063 0.000 2.796 15 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 15 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 15 G C 0.023 174.860 174.900 -0.105 0.000 1.381 15 G CA 0.052 45.123 45.100 -0.048 0.000 0.867 15 G HN 0.508 nan 8.290 nan 0.000 0.552 16 N N -0.530 118.130 118.700 -0.067 0.000 2.377 16 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 16 N C -0.523 174.995 175.510 0.014 0.000 1.332 16 N CA -0.471 52.514 53.050 -0.107 0.000 0.877 16 N CB 1.078 39.494 38.487 -0.119 0.000 1.299 16 N HN 0.515 nan 8.380 nan 0.000 0.501 17 E N 1.653 121.911 120.200 0.098 0.000 2.290 17 E HA 0.009 4.359 4.350 -0.000 0.000 0.277 17 E C -0.322 176.380 176.600 0.170 0.000 1.035 17 E CA 0.033 56.496 56.400 0.106 0.000 0.873 17 E CB 1.698 31.445 29.700 0.077 0.000 1.029 17 E HN 0.385 nan 8.360 nan 0.000 0.419 18 Q N 4.818 124.682 119.800 0.108 0.000 2.307 18 Q HA 0.167 4.507 4.340 -0.000 0.000 0.259 18 Q C -2.054 173.976 176.000 0.049 0.000 0.998 18 Q CA -1.604 54.261 55.803 0.104 0.000 0.923 18 Q CB 0.617 29.396 28.738 0.068 0.000 1.196 18 Q HN 0.183 nan 8.270 nan 0.000 0.416 19 P HA 0.284 nan 4.420 nan 0.000 0.276 19 P C -2.611 174.657 177.300 -0.052 0.000 1.244 19 P CA -1.479 61.588 63.100 -0.055 0.000 0.801 19 P CB -0.033 31.590 31.700 -0.128 0.000 1.006 20 P HA -0.045 nan 4.420 nan 0.000 0.266 20 P C 0.901 178.158 177.300 -0.072 0.000 1.193 20 P CA 0.273 63.338 63.100 -0.059 0.000 0.770 20 P CB 0.148 31.751 31.700 -0.161 0.000 0.836 21 A N 3.634 126.479 122.820 0.043 0.000 1.903 21 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 21 A C 1.908 179.514 177.584 0.037 0.000 1.191 21 A CA 2.105 54.169 52.037 0.045 0.000 0.638 21 A CB -1.654 17.393 19.000 0.078 0.000 0.823 21 A HN 0.814 nan 8.150 nan 0.000 0.451 22 H N -1.011 118.049 119.070 -0.015 0.000 2.524 22 H HA 0.136 4.692 4.556 -0.000 0.000 0.282 22 H C 1.390 176.702 175.328 -0.026 0.000 1.016 22 H CA 1.271 57.308 56.048 -0.018 0.000 1.270 22 H CB -0.468 29.285 29.762 -0.014 0.000 1.394 22 H HN 0.478 nan 8.280 nan 0.000 0.568 23 L N 0.233 121.180 121.223 -0.459 0.000 2.640 23 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 23 L C 2.598 179.345 176.870 -0.205 0.000 1.123 23 L CA 0.356 54.996 54.840 -0.333 0.000 0.900 23 L CB 0.004 41.827 42.059 -0.394 0.000 1.146 23 L HN 0.248 nan 8.230 nan 0.000 0.484 24 A N 0.795 123.518 122.820 -0.162 0.000 1.877 24 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 24 A C 2.378 179.866 177.584 -0.160 0.000 1.186 24 A CA 1.560 53.504 52.037 -0.155 0.000 0.620 24 A CB -0.393 18.551 19.000 -0.094 0.000 0.822 24 A HN 0.314 nan 8.150 nan 0.000 0.443 25 R N -1.026 119.409 120.500 -0.108 0.000 2.096 25 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 25 R C 2.283 178.520 176.300 -0.105 0.000 1.139 25 R CA 2.332 58.380 56.100 -0.088 0.000 0.952 25 R CB -0.581 29.688 30.300 -0.052 0.000 0.854 25 R HN 0.528 nan 8.270 nan 0.000 0.436 26 T N -0.170 114.321 114.554 -0.105 0.000 2.732 26 T HA -0.064 4.286 4.350 -0.000 0.000 0.261 26 T C 1.804 176.427 174.700 -0.127 0.000 1.040 26 T CA 1.329 63.370 62.100 -0.099 0.000 1.145 26 T CB -0.100 68.718 68.868 -0.083 0.000 0.866 26 T HN 0.018 nan 8.240 nan 0.000 0.427 27 V N 1.477 121.292 119.914 -0.166 0.000 2.332 27 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 27 V C 2.350 178.280 176.094 -0.273 0.000 1.055 27 V CA 1.525 63.706 62.300 -0.198 0.000 1.038 27 V CB -0.621 31.070 31.823 -0.220 0.000 0.651 27 V HN 0.468 nan 8.190 nan 0.000 0.450 28 I N -0.327 120.025 120.570 -0.362 0.000 2.202 28 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 28 I C 2.594 178.585 176.117 -0.210 0.000 1.091 28 I CA 1.710 62.735 61.300 -0.457 0.000 1.368 28 I CB -0.420 37.271 38.000 -0.515 0.000 1.058 28 I HN 0.362 nan 8.210 nan 0.000 0.410 29 E N 1.012 121.127 120.200 -0.142 0.000 2.070 29 E HA -0.343 4.007 4.350 -0.000 0.000 0.197 29 E C 2.046 178.608 176.600 -0.065 0.000 1.004 29 E CA 2.025 58.378 56.400 -0.078 0.000 0.805 29 E CB 0.024 29.686 29.700 -0.063 0.000 0.744 29 E HN 0.423 nan 8.360 nan 0.000 0.451 30 E N 0.697 120.850 120.200 -0.078 0.000 2.051 30 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 30 E C 1.944 178.516 176.600 -0.046 0.000 0.991 30 E CA 1.692 58.058 56.400 -0.058 0.000 0.799 30 E CB 0.043 29.705 29.700 -0.064 0.000 0.748 30 E HN 0.113 nan 8.360 nan 0.000 0.449 31 K N -0.101 120.263 120.400 -0.060 0.000 2.057 31 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 31 K C 2.289 178.894 176.600 0.009 0.000 1.049 31 K CA 1.325 57.600 56.287 -0.020 0.000 0.931 31 K CB -0.176 32.321 32.500 -0.006 0.000 0.714 31 K HN 0.218 nan 8.250 nan 0.000 0.440 32 L N 0.476 121.703 121.223 0.006 0.000 2.027 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 32 L C 2.758 179.636 176.870 0.013 0.000 1.074 32 L CA 1.204 56.060 54.840 0.027 0.000 0.745 32 L CB -0.430 41.647 42.059 0.031 0.000 0.898 32 L HN 0.184 nan 8.230 nan 0.000 0.433 33 R N 0.383 120.882 120.500 -0.002 0.000 2.080 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 33 R C 2.144 178.443 176.300 -0.001 0.000 1.137 33 R CA 2.095 58.193 56.100 -0.003 0.000 0.943 33 R CB -0.198 30.095 30.300 -0.012 0.000 0.846 33 R HN 0.354 nan 8.270 nan 0.000 0.431 34 N N 0.551 119.248 118.700 -0.005 0.000 2.084 34 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 34 N C 1.619 177.129 175.510 0.001 0.000 1.030 34 N CA 1.716 54.764 53.050 -0.004 0.000 0.849 34 N CB -0.518 37.964 38.487 -0.008 0.000 1.012 34 N HN 0.393 nan 8.380 nan 0.000 0.423 35 A N 0.830 123.651 122.820 0.003 0.000 1.972 35 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 35 A C 2.325 179.919 177.584 0.017 0.000 1.169 35 A CA 0.815 52.853 52.037 0.003 0.000 0.635 35 A CB -0.557 18.441 19.000 -0.004 0.000 0.810 35 A HN 0.216 nan 8.150 nan 0.000 0.446 36 I N -0.197 120.385 120.570 0.020 0.000 2.163 36 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 36 I C 2.156 178.285 176.117 0.019 0.000 1.081 36 I CA 0.869 62.184 61.300 0.026 0.000 1.353 36 I CB -0.226 37.788 38.000 0.023 0.000 1.054 36 I HN 0.221 nan 8.210 nan 0.000 0.407 37 I N 1.436 122.013 120.570 0.011 0.000 2.286 37 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 37 I C 1.862 177.983 176.117 0.007 0.000 1.115 37 I CA 1.639 62.943 61.300 0.006 0.000 1.392 37 I CB -1.243 36.757 38.000 0.001 0.000 1.065 37 I HN 0.435 nan 8.210 nan 0.000 0.418 38 D N 0.072 120.477 120.400 0.009 0.000 2.328 38 D HA 0.095 4.734 4.640 -0.000 0.000 0.226 38 D C 1.541 177.851 176.300 0.018 0.000 1.066 38 D CA 0.750 54.755 54.000 0.009 0.000 0.861 38 D CB -0.175 40.628 40.800 0.005 0.000 0.912 38 D HN 0.387 nan 8.370 nan 0.000 0.521 39 G N 0.197 109.012 108.800 0.025 0.000 2.184 39 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.264 39 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.264 39 G C 1.238 176.174 174.900 0.060 0.000 0.975 39 G CA 0.858 45.981 45.100 0.039 0.000 0.642 39 G HN 0.628 nan 8.290 nan 0.000 0.536 40 S N -0.832 114.897 115.700 0.049 0.000 2.453 40 S HA 0.297 4.767 4.470 -0.000 0.000 0.231 40 S C 1.036 175.702 174.600 0.109 0.000 1.005 40 S CA 0.594 58.829 58.200 0.058 0.000 0.949 40 S CB 0.193 63.391 63.200 -0.004 0.000 0.774 40 S HN 0.499 nan 8.310 nan 0.000 0.510 41 L N 2.974 124.258 121.223 0.102 0.000 2.297 41 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 41 L C -2.758 174.201 176.870 0.147 0.000 1.040 41 L CA -2.299 52.646 54.840 0.175 0.000 0.867 41 L CB 1.254 43.378 42.059 0.107 0.000 1.244 41 L HN 0.005 nan 8.230 nan 0.000 0.433 42 P HA 0.037 nan 4.420 nan 0.000 0.272 42 P C -0.196 177.139 177.300 0.058 0.000 1.230 42 P CA -0.378 62.772 63.100 0.083 0.000 0.788 42 P CB 0.629 32.361 31.700 0.053 0.000 0.949 43 S N 0.703 116.424 115.700 0.035 0.000 2.558 43 S HA 0.291 4.761 4.470 -0.000 0.000 0.293 43 S C 1.297 175.907 174.600 0.016 0.000 1.292 43 S CA 0.524 58.738 58.200 0.024 0.000 1.063 43 S CB -0.927 62.282 63.200 0.015 0.000 0.831 43 S HN 1.017 nan 8.310 nan 0.000 0.499 44 G N 2.261 111.070 108.800 0.016 0.000 2.213 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 44 G C 0.215 175.122 174.900 0.013 0.000 0.991 44 G CA 0.020 45.125 45.100 0.009 0.000 0.629 44 G HN 1.117 nan 8.290 nan 0.000 0.517 45 T N 2.022 116.595 114.554 0.032 0.000 2.888 45 T HA 0.522 4.872 4.350 -0.000 0.000 0.301 45 T C 0.804 175.536 174.700 0.052 0.000 1.001 45 T CA 0.588 62.719 62.100 0.052 0.000 1.147 45 T CB 1.428 70.369 68.868 0.121 0.000 0.931 45 T HN 1.369 nan 8.240 nan 0.000 0.541 46 A N 4.092 126.940 122.820 0.047 0.000 2.409 46 A HA 0.520 4.840 4.320 -0.000 0.000 0.262 46 A C 0.017 177.634 177.584 0.054 0.000 1.113 46 A CA -0.449 51.614 52.037 0.042 0.000 0.790 46 A CB -0.045 18.975 19.000 0.034 0.000 1.046 46 A HN 0.873 nan 8.150 nan 0.000 0.496 47 L N 4.429 125.680 121.223 0.047 0.000 2.337 47 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 47 L C -0.162 176.735 176.870 0.045 0.000 1.018 47 L CA -0.487 54.385 54.840 0.052 0.000 0.876 47 L CB 0.714 42.803 42.059 0.050 0.000 1.236 47 L HN 0.634 nan 8.230 nan 0.000 0.436 48 R N 2.606 123.134 120.500 0.046 0.000 2.295 48 R HA 0.265 4.605 4.340 -0.000 0.000 0.324 48 R C 0.589 176.914 176.300 0.043 0.000 0.968 48 R CA -0.425 55.698 56.100 0.038 0.000 0.837 48 R CB 1.919 32.239 30.300 0.032 0.000 1.133 48 R HN 0.628 nan 8.270 nan 0.000 0.450 49 Q N 1.031 120.854 119.800 0.039 0.000 2.030 49 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 49 Q C 1.516 177.544 176.000 0.046 0.000 0.986 49 Q CA 1.715 57.544 55.803 0.044 0.000 0.843 49 Q CB 0.107 28.865 28.738 0.034 0.000 0.904 49 Q HN 0.367 nan 8.270 nan 0.000 0.420 50 Q N 1.016 120.836 119.800 0.034 0.000 2.167 50 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 50 Q C 1.422 177.437 176.000 0.025 0.000 0.970 50 Q CA 1.545 57.365 55.803 0.029 0.000 0.855 50 Q CB 0.098 28.849 28.738 0.021 0.000 0.911 50 Q HN 0.371 nan 8.270 nan 0.000 0.438 51 E N -0.607 119.607 120.200 0.023 0.000 2.077 51 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 51 E C 1.888 178.487 176.600 -0.001 0.000 0.989 51 E CA 1.270 57.674 56.400 0.008 0.000 0.800 51 E CB -0.073 29.634 29.700 0.011 0.000 0.746 51 E HN 0.345 nan 8.360 nan 0.000 0.452 52 L N 0.297 121.545 121.223 0.041 0.000 2.109 52 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 52 L C 2.528 179.491 176.870 0.154 0.000 1.086 52 L CA 0.780 55.677 54.840 0.094 0.000 0.760 52 L CB -0.365 41.809 42.059 0.192 0.000 0.910 52 L HN 0.121 nan 8.230 nan 0.000 0.437 53 A N -0.098 122.792 122.820 0.118 0.000 1.883 53 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 53 A C 2.383 180.013 177.584 0.077 0.000 1.186 53 A CA 2.520 54.624 52.037 0.113 0.000 0.624 53 A CB -1.028 18.014 19.000 0.070 0.000 0.822 53 A HN 0.394 nan 8.150 nan 0.000 0.444 54 T N 0.149 114.719 114.554 0.028 0.000 2.708 54 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 54 T C 1.846 176.515 174.700 -0.052 0.000 1.037 54 T CA 1.514 63.611 62.100 -0.005 0.000 1.146 54 T CB -0.460 68.400 68.868 -0.014 0.000 0.865 54 T HN 0.335 nan 8.240 nan 0.000 0.435 55 L N 0.566 121.710 121.223 -0.132 0.000 2.013 55 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 55 L C 1.617 178.279 176.870 -0.347 0.000 1.073 55 L CA 1.877 56.526 54.840 -0.318 0.000 0.753 55 L CB -0.852 40.876 42.059 -0.552 0.000 0.890 55 L HN 0.200 nan 8.230 nan 0.000 0.432 56 F N 0.221 120.164 119.950 -0.011 0.000 2.765 56 F HA 0.387 4.914 4.527 0.000 0.000 0.302 56 F C 1.802 177.595 175.800 -0.012 0.000 1.111 56 F CA 0.281 58.273 58.000 -0.015 0.000 1.359 56 F CB -0.625 38.365 39.000 -0.018 0.000 1.097 56 F HN 0.224 nan 8.300 nan 0.000 0.577 57 G N 1.316 110.190 108.800 0.123 0.000 2.225 57 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.264 57 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.264 57 G C -0.021 174.927 174.900 0.079 0.000 1.060 57 G CA 0.278 45.424 45.100 0.076 0.000 0.833 57 G HN 0.519 nan 8.290 nan 0.000 0.498 58 V N -3.337 116.633 119.914 0.094 0.000 3.145 58 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 58 V C 0.789 176.915 176.094 0.054 0.000 1.238 58 V CA -0.049 62.292 62.300 0.067 0.000 1.066 58 V CB 1.368 33.228 31.823 0.063 0.000 1.144 58 V HN 1.379 nan 8.190 nan 0.000 0.465 59 S N 0.257 115.980 115.700 0.039 0.000 2.645 59 S HA 0.559 5.029 4.470 -0.000 0.000 0.266 59 S C 0.236 174.857 174.600 0.035 0.000 1.258 59 S CA -0.713 57.506 58.200 0.032 0.000 0.990 59 S CB 0.629 63.844 63.200 0.024 0.000 0.967 59 S HN 0.819 nan 8.310 nan 0.000 0.556 63 V N 1.822 121.736 119.914 0.000 0.000 2.307 63 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 63 V C 2.825 178.926 176.094 0.012 0.000 1.045 63 V CA 2.377 64.686 62.300 0.015 0.000 1.024 63 V CB -0.657 31.200 31.823 0.056 0.000 0.651 63 V HN 0.208 nan 8.190 nan 0.000 0.449 64 R N -0.019 120.488 120.500 0.013 0.000 2.105 64 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 64 R C 2.255 178.556 176.300 0.003 0.000 1.135 64 R CA 1.585 57.692 56.100 0.011 0.000 0.967 64 R CB -0.092 30.214 30.300 0.011 0.000 0.861 64 R HN 0.478 nan 8.270 nan 0.000 0.442 65 E N 0.073 120.271 120.200 -0.004 0.000 2.112 65 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 65 E C 1.897 178.488 176.600 -0.016 0.000 0.979 65 E CA 0.986 57.380 56.400 -0.009 0.000 0.814 65 E CB -0.216 29.477 29.700 -0.011 0.000 0.762 65 E HN 0.441 nan 8.360 nan 0.000 0.460 66 A N 1.655 124.460 122.820 -0.024 0.000 1.892 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 66 A C 2.369 179.945 177.584 -0.014 0.000 1.188 66 A CA 1.364 53.383 52.037 -0.030 0.000 0.631 66 A CB -0.845 18.125 19.000 -0.051 0.000 0.822 66 A HN 0.200 nan 8.150 nan 0.000 0.447 67 L N -1.287 119.935 121.223 -0.002 0.000 2.083 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 67 L C 2.787 179.659 176.870 0.002 0.000 1.083 67 L CA 1.643 56.487 54.840 0.006 0.000 0.752 67 L CB -0.546 41.523 42.059 0.015 0.000 0.899 67 L HN 0.467 nan 8.230 nan 0.000 0.433 68 R N -0.074 120.426 120.500 -0.001 0.000 2.105 68 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 68 R C 2.338 178.635 176.300 -0.005 0.000 1.135 68 R CA 1.338 57.436 56.100 -0.002 0.000 0.967 68 R CB 0.035 30.333 30.300 -0.003 0.000 0.861 68 R HN 0.372 nan 8.270 nan 0.000 0.442 69 Q N 0.455 120.250 119.800 -0.008 0.000 2.123 69 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 69 Q C 2.272 178.267 176.000 -0.008 0.000 0.966 69 Q CA 0.990 56.787 55.803 -0.010 0.000 0.845 69 Q CB -0.159 28.570 28.738 -0.015 0.000 0.907 69 Q HN 0.417 nan 8.270 nan 0.000 0.439 70 L N 0.592 121.811 121.223 -0.007 0.000 2.083 70 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 70 L C 2.476 179.345 176.870 -0.001 0.000 1.083 70 L CA 1.308 56.146 54.840 -0.003 0.000 0.752 70 L CB -0.354 41.706 42.059 0.002 0.000 0.899 70 L HN 0.300 nan 8.230 nan 0.000 0.433 71 E N 0.305 120.504 120.200 -0.000 0.000 2.072 71 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 71 E C 2.241 178.839 176.600 -0.003 0.000 0.985 71 E CA 1.016 57.415 56.400 -0.001 0.000 0.801 71 E CB 0.032 29.732 29.700 -0.000 0.000 0.750 71 E HN 0.446 nan 8.360 nan 0.000 0.452 72 A N 0.832 123.650 122.820 -0.004 0.000 1.940 72 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 72 A C 1.907 179.487 177.584 -0.006 0.000 1.176 72 A CA 1.488 53.522 52.037 -0.006 0.000 0.631 72 A CB -0.422 18.574 19.000 -0.006 0.000 0.814 72 A HN 0.327 nan 8.150 nan 0.000 0.446 73 Q N -0.523 119.274 119.800 -0.006 0.000 2.415 73 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 73 Q C 0.201 176.197 176.000 -0.005 0.000 0.946 73 Q CA 0.395 56.194 55.803 -0.007 0.000 0.951 73 Q CB 0.114 28.848 28.738 -0.007 0.000 1.026 73 Q HN 0.531 nan 8.270 nan 0.000 0.510 74 S N -0.343 115.355 115.700 -0.004 0.000 3.561 74 S HA -0.171 4.299 4.470 -0.000 0.000 0.318 74 S C 0.632 175.232 174.600 -0.001 0.000 1.181 74 S CA 0.484 58.683 58.200 -0.003 0.000 0.916 74 S CB -1.426 61.771 63.200 -0.005 0.000 0.966 74 S HN 0.477 nan 8.310 nan 0.000 0.550 75 L N -0.297 120.926 121.223 0.001 0.000 2.585 75 L HA 0.443 4.783 4.340 -0.000 0.000 0.226 75 L C 0.642 177.518 176.870 0.010 0.000 1.113 75 L CA 0.545 55.388 54.840 0.005 0.000 0.876 75 L CB 0.260 42.322 42.059 0.005 0.000 1.072 75 L HN 0.514 nan 8.230 nan 0.000 0.468 76 L N 0.405 121.633 121.223 0.008 0.000 2.424 76 L HA 0.611 4.951 4.340 -0.000 0.000 0.258 76 L C -1.298 175.575 176.870 0.006 0.000 0.995 76 L CA -0.626 54.221 54.840 0.010 0.000 0.821 76 L CB 2.160 44.226 42.059 0.013 0.000 1.383 76 L HN 0.075 nan 8.230 nan 0.000 0.410 77 R N 2.316 122.819 120.500 0.005 0.000 2.739 77 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 77 R C -2.058 174.242 176.300 -0.001 0.000 1.010 77 R CA -0.936 55.164 56.100 0.000 0.000 0.897 77 R CB 1.795 32.093 30.300 -0.003 0.000 1.236 77 R HN 0.354 nan 8.270 nan 0.000 0.466 78 V N 1.594 121.505 119.914 -0.006 0.000 2.465 78 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 78 V C -0.131 175.951 176.094 -0.020 0.000 1.045 78 V CA -0.353 61.941 62.300 -0.010 0.000 0.938 78 V CB 1.196 33.013 31.823 -0.011 0.000 0.986 78 V HN 0.722 nan 8.190 nan 0.000 0.467 79 E N 1.825 122.012 120.200 -0.022 0.000 2.238 79 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 79 E C -0.491 176.069 176.600 -0.067 0.000 0.887 79 E CA -0.796 55.581 56.400 -0.039 0.000 0.769 79 E CB 2.011 31.698 29.700 -0.022 0.000 1.187 79 E HN 0.773 nan 8.360 nan 0.000 0.416 80 T N -0.035 114.438 114.554 -0.135 0.000 2.853 80 T HA 0.083 4.433 4.350 -0.000 0.000 0.298 80 T C 0.276 174.787 174.700 -0.316 0.000 0.978 80 T CA 0.041 61.967 62.100 -0.291 0.000 1.152 80 T CB -0.054 68.560 68.868 -0.424 0.000 0.914 80 T HN 0.850 nan 8.240 nan 0.000 0.539 81 H N 0.180 119.250 119.070 -0.001 0.000 3.642 81 H HA -0.163 4.393 4.556 -0.000 0.000 0.185 81 H C 1.117 176.445 175.328 -0.001 0.000 0.992 81 H CA 1.402 57.450 56.048 -0.001 0.000 1.216 81 H CB -1.277 28.483 29.762 -0.003 0.000 1.055 81 H HN 0.654 nan 8.280 nan 0.000 0.351 82 K N 0.405 120.849 120.400 0.073 0.000 2.435 82 K HA 0.345 4.665 4.320 -0.000 0.000 0.199 82 K C 1.484 178.102 176.600 0.030 0.000 1.153 82 K CA 0.411 56.726 56.287 0.047 0.000 0.974 82 K CB 1.611 34.128 32.500 0.030 0.000 0.997 82 K HN 0.361 nan 8.250 nan 0.000 0.547 83 G N 1.895 110.707 108.800 0.020 0.000 2.539 83 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 83 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 83 G C -0.345 174.562 174.900 0.011 0.000 1.233 83 G CA -0.349 44.760 45.100 0.015 0.000 0.936 83 G HN 0.388 nan 8.290 nan 0.000 0.571 84 A N -0.236 122.593 122.820 0.015 0.000 2.409 84 A HA 0.715 5.035 4.320 -0.000 0.000 0.267 84 A C 0.641 178.237 177.584 0.021 0.000 1.127 84 A CA 0.733 52.779 52.037 0.016 0.000 0.795 84 A CB 0.263 19.274 19.000 0.019 0.000 1.061 84 A HN 2.362 nan 8.150 nan 0.000 0.502 85 V N 1.198 121.123 119.914 0.018 0.000 2.914 85 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 85 V C 0.015 176.124 176.094 0.024 0.000 1.084 85 V CA -0.988 61.326 62.300 0.023 0.000 0.963 85 V CB 1.351 33.185 31.823 0.017 0.000 1.025 85 V HN 0.649 nan 8.190 nan 0.000 0.432 86 V N 3.105 123.038 119.914 0.032 0.000 2.617 86 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 86 V C 1.183 177.290 176.094 0.021 0.000 1.040 86 V CA 0.954 63.273 62.300 0.032 0.000 1.149 86 V CB 0.332 32.183 31.823 0.046 0.000 0.914 86 V HN 1.384 nan 8.190 nan 0.000 0.487 87 A N 7.941 130.770 122.820 0.016 0.000 2.287 87 A HA 0.686 5.006 4.320 -0.000 0.000 0.273 87 A C -2.296 175.294 177.584 0.010 0.000 1.091 87 A CA -1.530 50.513 52.037 0.010 0.000 0.817 87 A CB -0.005 18.999 19.000 0.006 0.000 1.069 87 A HN 0.718 nan 8.150 nan 0.000 0.492 88 P HA 0.260 nan 4.420 nan 0.000 0.271 88 P C -0.483 176.820 177.300 0.006 0.000 1.216 88 P CA -0.027 63.077 63.100 0.006 0.000 0.776 88 P CB 0.336 32.038 31.700 0.004 0.000 0.881 89 L N 3.147 124.374 121.223 0.006 0.000 2.476 89 L HA 0.142 4.482 4.340 -0.000 0.000 0.264 89 L C 2.151 179.021 176.870 0.001 0.000 1.224 89 L CA -0.098 54.744 54.840 0.003 0.000 0.821 89 L CB 0.110 42.171 42.059 0.004 0.000 1.101 89 L HN 0.447 nan 8.230 nan 0.000 0.488 90 I N 0.446 121.014 120.570 -0.002 0.000 2.700 90 I HA -0.256 3.914 4.170 -0.000 0.000 0.261 90 I C 1.942 178.060 176.117 0.002 0.000 1.219 90 I CA 1.617 62.916 61.300 -0.002 0.000 1.463 90 I CB 0.113 38.107 38.000 -0.010 0.000 1.092 90 I HN 0.923 nan 8.210 nan 0.000 0.452 91 T N -3.523 111.031 114.554 -0.001 0.000 3.065 91 T HA -0.006 4.344 4.350 -0.000 0.000 0.252 91 T C 1.555 176.254 174.700 -0.002 0.000 1.099 91 T CA 0.396 62.493 62.100 -0.004 0.000 1.063 91 T CB 0.066 68.928 68.868 -0.010 0.000 0.948 91 T HN 0.465 nan 8.240 nan 0.000 0.506 92 E N 1.519 121.720 120.200 0.002 0.000 2.077 92 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 92 E C 1.831 178.435 176.600 0.008 0.000 0.989 92 E CA 1.465 57.868 56.400 0.004 0.000 0.800 92 E CB -0.221 29.481 29.700 0.004 0.000 0.746 92 E HN 0.489 nan 8.360 nan 0.000 0.452 93 D N -0.282 120.122 120.400 0.007 0.000 2.144 93 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 93 D C 1.809 178.120 176.300 0.018 0.000 0.978 93 D CA 1.476 55.481 54.000 0.007 0.000 0.833 93 D CB -0.122 40.680 40.800 0.004 0.000 0.961 93 D HN 0.278 nan 8.370 nan 0.000 0.470 94 A N -0.177 122.657 122.820 0.023 0.000 1.902 94 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 94 A C 2.493 180.147 177.584 0.118 0.000 1.181 94 A CA 1.539 53.615 52.037 0.066 0.000 0.623 94 A CB -0.826 18.171 19.000 -0.004 0.000 0.818 94 A HN 0.202 nan 8.150 nan 0.000 0.443 95 V N 0.669 120.610 119.914 0.045 0.000 2.261 95 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 95 V C 2.254 178.384 176.094 0.061 0.000 1.047 95 V CA 2.402 64.727 62.300 0.041 0.000 1.015 95 V CB -0.903 30.927 31.823 0.010 0.000 0.642 95 V HN 0.499 nan 8.190 nan 0.000 0.446 96 D N 0.419 120.840 120.400 0.036 0.000 2.116 96 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 96 D C 2.221 178.530 176.300 0.016 0.000 0.998 96 D CA 1.837 55.849 54.000 0.020 0.000 0.836 96 D CB -0.516 40.287 40.800 0.004 0.000 0.951 96 D HN 0.435 nan 8.370 nan 0.000 0.449 97 A N -0.064 122.764 122.820 0.014 0.000 1.883 97 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 97 A C 2.169 179.694 177.584 -0.098 0.000 1.186 97 A CA 1.347 53.349 52.037 -0.057 0.000 0.624 97 A CB -1.167 17.776 19.000 -0.096 0.000 0.822 97 A HN 0.271 nan 8.150 nan 0.000 0.444 98 Y N -0.169 120.092 120.300 -0.065 0.000 2.200 98 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 98 Y C 2.934 178.811 175.900 -0.039 0.000 1.137 98 Y CA 0.935 59.000 58.100 -0.059 0.000 1.163 98 Y CB -0.513 37.906 38.460 -0.069 0.000 0.988 98 Y HN 0.337 nan 8.280 nan 0.000 0.518 99 A N -0.182 122.701 122.820 0.105 0.000 1.892 99 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 99 A C 2.182 179.772 177.584 0.010 0.000 1.188 99 A CA 1.935 54.002 52.037 0.050 0.000 0.631 99 A CB -1.108 17.912 19.000 0.033 0.000 0.822 99 A HN 0.428 nan 8.150 nan 0.000 0.447 100 L N -0.280 120.934 121.223 -0.015 0.000 2.056 100 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 100 L C 2.498 179.329 176.870 -0.065 0.000 1.078 100 L CA 1.845 56.660 54.840 -0.042 0.000 0.749 100 L CB -0.533 41.495 42.059 -0.051 0.000 0.901 100 L HN 0.350 nan 8.230 nan 0.000 0.433 101 R N -0.621 119.823 120.500 -0.094 0.000 2.096 101 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 101 R C 2.285 178.547 176.300 -0.063 0.000 1.127 101 R CA 1.809 57.840 56.100 -0.115 0.000 0.968 101 R CB -0.532 29.648 30.300 -0.202 0.000 0.861 101 R HN 0.399 nan 8.270 nan 0.000 0.440 102 I N 0.518 121.080 120.570 -0.014 0.000 2.179 102 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 102 I C 2.321 178.432 176.117 -0.011 0.000 1.088 102 I CA 0.896 62.206 61.300 0.017 0.000 1.357 102 I CB -0.199 37.833 38.000 0.053 0.000 1.051 102 I HN 0.130 nan 8.210 nan 0.000 0.409 103 L N 0.622 121.831 121.223 -0.023 0.000 1.989 103 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 103 L C 2.300 179.130 176.870 -0.067 0.000 1.071 103 L CA 1.953 56.771 54.840 -0.036 0.000 0.749 103 L CB -0.435 41.604 42.059 -0.034 0.000 0.890 103 L HN 0.120 nan 8.230 nan 0.000 0.431 104 L N -1.194 119.976 121.223 -0.089 0.000 2.044 104 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 104 L C 2.468 179.218 176.870 -0.199 0.000 1.075 104 L CA 1.340 56.102 54.840 -0.130 0.000 0.747 104 L CB -0.662 41.319 42.059 -0.130 0.000 0.903 104 L HN 0.320 nan 8.230 nan 0.000 0.435 105 E N -0.165 119.909 120.200 -0.210 0.000 2.152 105 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 105 E C 2.338 178.802 176.600 -0.227 0.000 0.983 105 E CA 1.090 57.284 56.400 -0.343 0.000 0.818 105 E CB 0.059 29.645 29.700 -0.190 0.000 0.758 105 E HN 0.336 nan 8.360 nan 0.000 0.467 106 S N 1.129 116.775 115.700 -0.090 0.000 2.370 106 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 106 S C 1.939 176.502 174.600 -0.062 0.000 1.033 106 S CA 1.426 59.607 58.200 -0.031 0.000 1.011 106 S CB -0.158 63.040 63.200 -0.002 0.000 0.852 106 S HN 0.200 nan 8.310 nan 0.000 0.457 107 E N 1.841 121.982 120.200 -0.099 0.000 2.047 107 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 107 E C 2.057 178.568 176.600 -0.147 0.000 0.987 107 E CA 1.273 57.610 56.400 -0.106 0.000 0.799 107 E CB -0.579 29.058 29.700 -0.106 0.000 0.752 107 E HN 0.372 nan 8.360 nan 0.000 0.449 108 A N 0.470 123.144 122.820 -0.243 0.000 1.917 108 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 108 A C 2.205 179.703 177.584 -0.144 0.000 1.182 108 A CA 1.670 53.529 52.037 -0.296 0.000 0.633 108 A CB -0.863 17.763 19.000 -0.624 0.000 0.819 108 A HN 0.379 nan 8.150 nan 0.000 0.448 109 L N 0.557 121.720 121.223 -0.100 0.000 2.046 109 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 109 L C 2.689 179.599 176.870 0.067 0.000 1.077 109 L CA 2.473 57.381 54.840 0.113 0.000 0.747 109 L CB -0.566 41.605 42.059 0.188 0.000 0.896 109 L HN 0.620 nan 8.230 nan 0.000 0.432 110 R N -1.186 119.326 120.500 0.021 0.000 2.189 110 R HA -0.062 4.278 4.340 -0.000 0.000 0.218 110 R C 2.005 178.320 176.300 0.025 0.000 1.074 110 R CA 1.216 57.332 56.100 0.026 0.000 0.991 110 R CB -0.740 29.569 30.300 0.014 0.000 0.883 110 R HN 0.354 nan 8.270 nan 0.000 0.457 111 L N 0.562 121.778 121.223 -0.012 0.000 2.109 111 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 111 L C 2.690 179.630 176.870 0.115 0.000 1.086 111 L CA 1.303 56.139 54.840 -0.007 0.000 0.760 111 L CB -0.356 41.550 42.059 -0.255 0.000 0.910 111 L HN 0.301 nan 8.230 nan 0.000 0.437 112 S N 0.076 115.830 115.700 0.090 0.000 2.371 112 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 112 S C 2.015 176.673 174.600 0.097 0.000 1.036 112 S CA 0.423 58.696 58.200 0.120 0.000 0.965 112 S CB -0.080 63.204 63.200 0.140 0.000 0.845 112 S HN 0.244 nan 8.310 nan 0.000 0.475 113 I N 2.428 123.049 120.570 0.085 0.000 2.151 113 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 113 I C -0.968 175.183 176.117 0.057 0.000 1.080 113 I CA 1.314 62.653 61.300 0.065 0.000 1.339 113 I CB -1.353 36.685 38.000 0.064 0.000 1.039 113 I HN 0.305 nan 8.210 nan 0.000 0.409 114 P HA -0.139 nan 4.420 nan 0.000 0.221 114 P C 1.455 178.779 177.300 0.041 0.000 1.145 114 P CA 1.436 64.566 63.100 0.051 0.000 0.795 114 P CB 0.050 31.785 31.700 0.059 0.000 0.775 115 L N -2.891 118.361 121.223 0.048 0.000 2.731 115 L HA 0.169 4.509 4.340 -0.000 0.000 0.240 115 L C 0.788 177.675 176.870 0.029 0.000 1.120 115 L CA -0.317 54.542 54.840 0.031 0.000 0.913 115 L CB -0.135 41.945 42.059 0.034 0.000 1.213 115 L HN -0.101 nan 8.230 nan 0.000 0.515 116 L N 1.791 123.034 121.223 0.034 0.000 2.490 116 L HA -0.001 4.339 4.340 -0.000 0.000 0.274 116 L C 0.072 176.952 176.870 0.018 0.000 1.201 116 L CA 0.014 54.869 54.840 0.024 0.000 0.869 116 L CB 0.232 42.303 42.059 0.020 0.000 1.123 116 L HN 0.208 nan 8.230 nan 0.000 0.484 117 D N 1.806 122.214 120.400 0.013 0.000 2.569 117 D HA 0.414 5.054 4.640 -0.000 0.000 0.266 117 D C 0.738 177.043 176.300 0.010 0.000 1.164 117 D CA -0.247 53.760 54.000 0.010 0.000 1.071 117 D CB 1.038 41.843 40.800 0.007 0.000 1.183 117 D HN 0.391 nan 8.370 nan 0.000 0.613 118 A N -0.210 122.615 122.820 0.009 0.000 1.978 118 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 118 A C 1.594 179.180 177.584 0.003 0.000 1.170 118 A CA 1.845 53.887 52.037 0.008 0.000 0.636 118 A CB -0.818 18.186 19.000 0.007 0.000 0.810 118 A HN 0.581 nan 8.150 nan 0.000 0.448 119 D N 0.071 120.472 120.400 0.000 0.000 2.123 119 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 119 D C 1.395 177.691 176.300 -0.007 0.000 0.976 119 D CA 1.203 55.200 54.000 -0.005 0.000 0.831 119 D CB -0.366 40.432 40.800 -0.003 0.000 0.974 119 D HN 0.389 nan 8.370 nan 0.000 0.469 120 D N 0.446 120.845 120.400 -0.002 0.000 2.104 120 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 120 D C 2.328 178.622 176.300 -0.011 0.000 0.994 120 D CA 0.550 54.547 54.000 -0.005 0.000 0.830 120 D CB -0.277 40.521 40.800 -0.004 0.000 0.959 120 D HN 0.252 nan 8.370 nan 0.000 0.452 121 L N 0.539 121.761 121.223 -0.001 0.000 2.156 121 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 121 L C 2.523 179.403 176.870 0.016 0.000 1.095 121 L CA 0.765 55.613 54.840 0.012 0.000 0.770 121 L CB -0.306 41.769 42.059 0.027 0.000 0.914 121 L HN -0.034 nan 8.230 nan 0.000 0.439 122 A N 0.129 122.948 122.820 -0.001 0.000 1.897 122 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 122 A C 2.545 180.089 177.584 -0.068 0.000 1.181 122 A CA 1.459 53.485 52.037 -0.018 0.000 0.620 122 A CB -0.575 18.412 19.000 -0.022 0.000 0.821 122 A HN 0.358 nan 8.150 nan 0.000 0.443 123 A N -0.033 122.738 122.820 -0.082 0.000 1.933 123 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 123 A C 2.474 179.961 177.584 -0.162 0.000 1.175 123 A CA 2.036 53.965 52.037 -0.180 0.000 0.628 123 A CB -0.939 18.020 19.000 -0.069 0.000 0.814 123 A HN 1.009 nan 8.150 nan 0.000 0.444 124 A N -0.153 122.669 122.820 0.004 0.000 1.902 124 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 124 A C 2.500 180.152 177.584 0.113 0.000 1.181 124 A CA 2.028 54.135 52.037 0.117 0.000 0.623 124 A CB -0.977 18.028 19.000 0.008 0.000 0.818 124 A HN 1.023 nan 8.150 nan 0.000 0.443 125 A N -0.777 122.059 122.820 0.026 0.000 1.902 125 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 125 A C 2.482 180.038 177.584 -0.046 0.000 1.181 125 A CA 2.150 54.196 52.037 0.015 0.000 0.623 125 A CB -1.043 18.017 19.000 0.099 0.000 0.818 125 A HN 0.587 nan 8.150 nan 0.000 0.443 126 S N -1.474 114.159 115.700 -0.112 0.000 2.370 126 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 126 S C 1.940 176.421 174.600 -0.198 0.000 1.033 126 S CA 1.893 59.978 58.200 -0.190 0.000 1.011 126 S CB -0.564 62.435 63.200 -0.335 0.000 0.852 126 S HN 0.589 nan 8.310 nan 0.000 0.457 127 Y N 1.580 121.849 120.300 -0.052 0.000 2.200 127 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 127 Y C 2.225 178.001 175.900 -0.206 0.000 1.137 127 Y CA 0.758 58.808 58.100 -0.082 0.000 1.163 127 Y CB -0.611 37.834 38.460 -0.023 0.000 0.988 127 Y HN 0.286 nan 8.280 nan 0.000 0.518 128 I N -0.312 120.121 120.570 -0.228 0.000 2.226 128 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 128 I C 2.219 178.174 176.117 -0.270 0.000 1.100 128 I CA 1.289 62.256 61.300 -0.555 0.000 1.374 128 I CB -0.381 36.878 38.000 -1.234 0.000 1.057 128 I HN 0.204 nan 8.210 nan 0.000 0.413 129 E N 0.895 121.029 120.200 -0.110 0.000 2.118 129 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 129 E C 2.169 178.783 176.600 0.023 0.000 0.992 129 E CA 1.365 57.801 56.400 0.060 0.000 0.804 129 E CB -0.254 29.504 29.700 0.096 0.000 0.741 129 E HN 0.641 nan 8.360 nan 0.000 0.458 130 Q N 0.233 120.032 119.800 -0.003 0.000 2.123 130 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 130 Q C 2.484 178.486 176.000 0.002 0.000 0.966 130 Q CA 0.597 56.407 55.803 0.011 0.000 0.845 130 Q CB -0.057 28.705 28.738 0.040 0.000 0.907 130 Q HN 0.238 nan 8.270 nan 0.000 0.439 131 L N 0.927 122.134 121.223 -0.025 0.000 2.042 131 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 131 L C 2.318 179.181 176.870 -0.010 0.000 1.076 131 L CA 1.013 55.832 54.840 -0.036 0.000 0.749 131 L CB -0.326 41.673 42.059 -0.100 0.000 0.893 131 L HN 0.262 nan 8.230 nan 0.000 0.432 132 E N -0.312 119.894 120.200 0.010 0.000 2.160 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 132 E C 1.827 178.445 176.600 0.030 0.000 0.991 132 E CA 1.875 58.307 56.400 0.055 0.000 0.810 132 E CB -0.087 29.689 29.700 0.126 0.000 0.742 132 E HN 0.539 nan 8.360 nan 0.000 0.466 133 V N -1.312 118.610 119.914 0.015 0.000 3.528 133 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 133 V C 0.481 176.562 176.094 -0.022 0.000 1.404 133 V CA -0.335 61.965 62.300 0.000 0.000 1.065 133 V CB 0.306 32.133 31.823 0.006 0.000 0.904 133 V HN -0.154 nan 8.190 nan 0.000 0.435 134 E N 1.963 122.146 120.200 -0.028 0.000 2.313 134 E HA 0.434 4.784 4.350 -0.000 0.000 0.276 134 E C 1.074 177.615 176.600 -0.099 0.000 1.031 134 E CA 0.783 57.153 56.400 -0.050 0.000 0.857 134 E CB 1.678 31.357 29.700 -0.035 0.000 1.040 134 E HN 0.545 nan 8.360 nan 0.000 0.408 135 T N -0.142 114.330 114.554 -0.137 0.000 2.955 135 T HA 0.142 4.492 4.350 -0.000 0.000 0.251 135 T C 0.296 174.782 174.700 -0.356 0.000 1.002 135 T CA -0.201 61.758 62.100 -0.235 0.000 0.970 135 T CB -0.071 68.691 68.868 -0.178 0.000 1.091 135 T HN 0.364 nan 8.240 nan 0.000 0.495 136 D N 0.747 121.013 120.400 -0.222 0.000 2.383 136 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 136 D C 0.236 176.440 176.300 -0.159 0.000 1.166 136 D CA -0.647 53.241 54.000 -0.187 0.000 0.879 136 D CB 0.249 41.000 40.800 -0.082 0.000 1.164 136 D HN 0.039 nan 8.370 nan 0.000 0.462 137 F N 2.091 122.020 119.950 -0.036 0.000 2.234 137 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 137 F C 2.500 178.274 175.800 -0.043 0.000 1.087 137 F CA 1.175 59.151 58.000 -0.040 0.000 1.340 137 F CB -0.510 38.455 39.000 -0.057 0.000 1.031 137 F HN 0.570 nan 8.300 nan 0.000 0.500 138 G N -1.077 107.790 108.800 0.112 0.000 2.422 138 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 138 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 138 G C 1.576 176.495 174.900 0.032 0.000 1.140 138 G CA 0.324 45.447 45.100 0.037 0.000 0.775 138 G HN 0.204 nan 8.290 nan 0.000 0.545 139 Q N 0.016 119.828 119.800 0.021 0.000 2.245 139 Q HA 0.152 4.492 4.340 -0.000 0.000 0.201 139 Q C 2.591 178.607 176.000 0.025 0.000 0.955 139 Q CA 0.315 56.126 55.803 0.013 0.000 0.870 139 Q CB -0.040 28.695 28.738 -0.005 0.000 0.945 139 Q HN 0.551 nan 8.270 nan 0.000 0.461 140 I N 0.113 120.710 120.570 0.045 0.000 2.252 140 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 140 I C 2.199 178.366 176.117 0.084 0.000 1.102 140 I CA 1.254 62.594 61.300 0.067 0.000 1.385 140 I CB -0.485 37.582 38.000 0.112 0.000 1.064 140 I HN 0.208 nan 8.210 nan 0.000 0.414 141 G N 0.529 109.387 108.800 0.095 0.000 2.418 141 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 141 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 141 G C 1.762 176.701 174.900 0.066 0.000 1.158 141 G CA 0.633 45.793 45.100 0.100 0.000 0.771 141 G HN 0.289 nan 8.290 nan 0.000 0.545 142 R N -0.033 120.489 120.500 0.036 0.000 2.081 142 R HA 0.066 4.406 4.340 -0.000 0.000 0.235 142 R C 2.429 178.698 176.300 -0.053 0.000 1.131 142 R CA 1.119 57.218 56.100 -0.001 0.000 0.960 142 R CB -0.351 29.948 30.300 -0.001 0.000 0.856 142 R HN 0.392 nan 8.270 nan 0.000 0.436 143 L N 0.661 121.862 121.223 -0.036 0.000 2.156 143 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 143 L C 2.252 179.057 176.870 -0.108 0.000 1.095 143 L CA 1.213 56.005 54.840 -0.079 0.000 0.770 143 L CB -0.448 41.610 42.059 -0.002 0.000 0.914 143 L HN 0.326 nan 8.230 nan 0.000 0.439 144 N N 0.223 118.910 118.700 -0.023 0.000 2.188 144 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 144 N C 1.248 176.827 175.510 0.114 0.000 1.018 144 N CA 0.535 53.603 53.050 0.031 0.000 0.858 144 N CB 0.141 38.744 38.487 0.194 0.000 0.989 144 N HN 0.110 nan 8.380 nan 0.000 0.426 148 H N 1.867 120.628 119.070 -0.515 0.000 2.357 148 H HA 0.084 4.640 4.556 -0.000 0.000 0.301 148 H C 2.271 177.051 175.328 -0.913 0.000 1.082 148 H CA 2.187 57.810 56.048 -0.709 0.000 1.342 148 H CB -0.320 29.298 29.762 -0.240 0.000 1.389 148 H HN 0.300 nan 8.280 nan 0.000 0.511 149 L N 0.959 121.954 121.223 -0.380 0.000 2.079 149 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 149 L C 2.772 179.475 176.870 -0.279 0.000 1.081 149 L CA 1.479 56.170 54.840 -0.248 0.000 0.752 149 L CB -0.405 41.587 42.059 -0.112 0.000 0.896 149 L HN 0.325 nan 8.230 nan 0.000 0.433 150 S N -0.199 115.312 115.700 -0.314 0.000 2.399 150 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 150 S C 1.846 176.280 174.600 -0.277 0.000 1.022 150 S CA 0.932 59.012 58.200 -0.200 0.000 0.983 150 S CB -0.575 62.587 63.200 -0.064 0.000 0.803 150 S HN 0.426 nan 8.310 nan 0.000 0.480 151 L N -0.799 120.106 121.223 -0.530 0.000 2.313 151 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 151 L C 1.286 178.055 176.870 -0.168 0.000 1.119 151 L CA 0.785 55.365 54.840 -0.432 0.000 0.809 151 L CB -0.419 41.267 42.059 -0.620 0.000 0.933 151 L HN 0.347 nan 8.230 nan 0.000 0.449 152 Y N -0.887 119.361 120.300 -0.087 0.000 2.571 152 Y HA 0.313 4.863 4.550 -0.000 0.000 0.275 152 Y C 2.050 177.934 175.900 -0.026 0.000 1.179 152 Y CA -0.651 57.421 58.100 -0.047 0.000 1.242 152 Y CB -1.029 37.403 38.460 -0.046 0.000 1.126 152 Y HN 0.007 nan 8.280 nan 0.000 0.524 153 A N 0.166 123.027 122.820 0.068 0.000 2.125 153 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 153 A C 1.963 179.589 177.584 0.069 0.000 1.156 153 A CA 1.305 53.373 52.037 0.052 0.000 0.671 153 A CB -0.097 18.914 19.000 0.018 0.000 0.794 153 A HN 0.076 nan 8.150 nan 0.000 0.459 154 K N 0.151 120.605 120.400 0.090 0.000 2.414 154 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 154 K C -0.363 176.346 176.600 0.182 0.000 1.026 154 K CA 0.052 56.406 56.287 0.113 0.000 1.108 154 K CB 0.234 32.790 32.500 0.093 0.000 0.855 154 K HN 0.288 nan 8.250 nan 0.000 0.517 155 T N 3.461 118.089 114.554 0.124 0.000 2.765 155 T HA -0.025 4.325 4.350 -0.000 0.000 0.284 155 T C 0.683 175.415 174.700 0.053 0.000 0.946 155 T CA 0.208 62.331 62.100 0.039 0.000 1.185 155 T CB -0.157 68.702 68.868 -0.015 0.000 0.887 155 T HN 0.257 nan 8.240 nan 0.000 0.532 156 H N 2.113 121.183 119.070 0.001 0.000 2.579 156 H HA 0.332 4.888 4.556 -0.000 0.000 0.289 156 H C -0.195 175.129 175.328 -0.008 0.000 1.270 156 H CA -0.767 55.281 56.048 -0.001 0.000 1.060 156 H CB -0.081 29.682 29.762 0.002 0.000 1.554 156 H HN 0.330 nan 8.280 nan 0.000 0.515 157 N N 1.669 120.321 118.700 -0.079 0.000 2.519 157 N HA 0.111 4.851 4.740 -0.000 0.000 0.286 157 N C 0.268 175.754 175.510 -0.041 0.000 1.079 157 N CA -0.401 52.611 53.050 -0.064 0.000 0.878 157 N CB 1.809 40.228 38.487 -0.114 0.000 1.375 157 N HN 0.198 nan 8.380 nan 0.000 0.514 158 K N 1.837 122.228 120.400 -0.015 0.000 2.155 158 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 158 K C 1.548 178.136 176.600 -0.021 0.000 1.052 158 K CA 0.820 57.102 56.287 -0.010 0.000 0.948 158 K CB 0.439 32.941 32.500 0.002 0.000 0.728 158 K HN 0.424 nan 8.250 nan 0.000 0.448 159 R N 0.714 121.198 120.500 -0.026 0.000 2.073 159 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 159 R C 1.291 177.565 176.300 -0.044 0.000 1.134 159 R CA 0.481 56.562 56.100 -0.030 0.000 0.952 159 R CB -0.543 29.739 30.300 -0.029 0.000 0.850 159 R HN 0.074 nan 8.270 nan 0.000 0.433 163 L N 1.158 122.354 121.223 -0.045 0.000 2.093 163 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 163 L C 2.178 179.009 176.870 -0.064 0.000 1.085 163 L CA 1.276 56.084 54.840 -0.053 0.000 0.755 163 L CB -0.288 41.734 42.059 -0.061 0.000 0.904 163 L HN 0.031 nan 8.230 nan 0.000 0.435 164 V N -0.035 119.833 119.914 -0.077 0.000 2.295 164 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 164 V C 2.435 178.511 176.094 -0.030 0.000 1.049 164 V CA 1.865 64.115 62.300 -0.084 0.000 1.024 164 V CB -0.501 31.235 31.823 -0.145 0.000 0.648 164 V HN 0.461 nan 8.190 nan 0.000 0.447 165 E N -0.305 119.889 120.200 -0.009 0.000 2.085 165 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 165 E C 2.269 178.865 176.600 -0.006 0.000 0.994 165 E CA 1.438 57.843 56.400 0.007 0.000 0.801 165 E CB -0.143 29.562 29.700 0.008 0.000 0.743 165 E HN 0.682 nan 8.360 nan 0.000 0.453 166 E N 0.147 120.335 120.200 -0.020 0.000 2.077 166 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 166 E C 2.181 178.758 176.600 -0.038 0.000 0.989 166 E CA 1.146 57.531 56.400 -0.025 0.000 0.800 166 E CB -0.151 29.532 29.700 -0.030 0.000 0.746 166 E HN 0.272 nan 8.360 nan 0.000 0.452 167 G N 0.840 109.604 108.800 -0.060 0.000 2.408 167 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 167 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 167 G C 1.556 176.404 174.900 -0.086 0.000 1.150 167 G CA 0.475 45.517 45.100 -0.097 0.000 0.776 167 G HN 0.175 nan 8.290 nan 0.000 0.542 168 L N 0.480 121.678 121.223 -0.043 0.000 2.093 168 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 168 L C 2.671 179.547 176.870 0.010 0.000 1.085 168 L CA 0.660 55.493 54.840 -0.011 0.000 0.755 168 L CB -0.369 41.709 42.059 0.032 0.000 0.904 168 L HN 0.104 nan 8.230 nan 0.000 0.435 169 N N 0.040 118.746 118.700 0.009 0.000 2.120 169 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 169 N C 1.752 177.284 175.510 0.037 0.000 1.024 169 N CA 1.191 54.256 53.050 0.025 0.000 0.852 169 N CB -0.186 38.312 38.487 0.018 0.000 1.003 169 N HN 0.366 nan 8.380 nan 0.000 0.424 170 E N 0.755 120.963 120.200 0.013 0.000 2.110 170 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 170 E C 1.750 178.390 176.600 0.066 0.000 0.988 170 E CA 0.923 57.337 56.400 0.023 0.000 0.804 170 E CB 0.083 29.769 29.700 -0.024 0.000 0.745 170 E HN 0.449 nan 8.360 nan 0.000 0.458 171 E N 0.475 120.693 120.200 0.031 0.000 2.046 171 E HA -0.224 4.126 4.350 -0.000 0.000 0.190 171 E C 2.104 178.809 176.600 0.176 0.000 0.982 171 E CA 0.868 57.317 56.400 0.081 0.000 0.800 171 E CB -0.049 29.651 29.700 0.001 0.000 0.756 171 E HN 0.207 nan 8.360 nan 0.000 0.449 172 E N 0.788 121.065 120.200 0.128 0.000 2.058 172 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 172 E C 2.239 178.943 176.600 0.174 0.000 0.997 172 E CA 1.160 57.641 56.400 0.134 0.000 0.801 172 E CB -0.016 29.739 29.700 0.091 0.000 0.746 172 E HN 0.236 nan 8.360 nan 0.000 0.450 173 R N -0.531 120.078 120.500 0.182 0.000 2.096 173 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 173 R C 2.412 178.891 176.300 0.299 0.000 1.139 173 R CA 1.613 57.859 56.100 0.243 0.000 0.952 173 R CB -0.599 29.793 30.300 0.153 0.000 0.854 173 R HN 0.231 nan 8.270 nan 0.000 0.436 174 F N 1.488 121.509 119.950 0.118 0.000 2.095 174 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 174 F C 1.982 177.852 175.800 0.117 0.000 1.104 174 F CA 1.554 59.621 58.000 0.111 0.000 1.232 174 F CB -0.158 38.893 39.000 0.085 0.000 0.987 174 F HN -0.079 nan 8.300 nan 0.000 0.475 175 L N -0.513 120.829 121.223 0.199 0.000 2.156 175 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 175 L C 2.669 179.536 176.870 -0.005 0.000 1.095 175 L CA 0.954 55.838 54.840 0.074 0.000 0.770 175 L CB -0.664 41.492 42.059 0.162 0.000 0.914 175 L HN 0.055 nan 8.230 nan 0.000 0.439 176 R N 0.111 120.647 120.500 0.060 0.000 2.083 176 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 176 R C 2.160 178.372 176.300 -0.147 0.000 1.137 176 R CA 1.842 57.932 56.100 -0.017 0.000 0.951 176 R CB -0.171 30.137 30.300 0.013 0.000 0.851 176 R HN 0.212 nan 8.270 nan 0.000 0.434 177 F N -0.517 119.350 119.950 -0.138 0.000 2.664 177 F HA 0.089 4.616 4.527 -0.000 0.000 0.296 177 F C 1.274 176.909 175.800 -0.274 0.000 1.125 177 F CA 0.863 58.762 58.000 -0.168 0.000 1.444 177 F CB 0.265 39.183 39.000 -0.136 0.000 1.114 177 F HN 0.133 nan 8.300 nan 0.000 0.576 178 N N -1.493 117.032 118.700 -0.292 0.000 2.211 178 N HA 0.049 4.789 4.740 -0.000 0.000 0.216 178 N C 1.382 176.547 175.510 -0.576 0.000 1.240 178 N CA -0.033 52.712 53.050 -0.508 0.000 0.895 178 N CB 0.213 38.091 38.487 -1.016 0.000 1.102 178 N HN -0.031 nan 8.380 nan 0.000 0.498 179 L N 1.001 121.941 121.223 -0.472 0.000 2.083 179 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 179 L C 1.833 178.209 176.870 -0.822 0.000 1.083 179 L CA 1.619 56.164 54.840 -0.492 0.000 0.752 179 L CB -0.732 41.172 42.059 -0.259 0.000 0.899 179 L HN 0.025 nan 8.230 nan 0.000 0.433 180 S N -0.767 114.315 115.700 -1.030 0.000 2.372 180 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 180 S C 1.183 175.472 174.600 -0.518 0.000 1.044 180 S CA 1.337 58.908 58.200 -1.048 0.000 1.050 180 S CB -0.295 62.603 63.200 -0.503 0.000 0.901 180 S HN 0.615 nan 8.310 nan 0.000 0.447 189 Q N 0.531 120.354 119.800 0.039 0.000 2.360 189 Q HA 0.134 4.474 4.340 -0.000 0.000 0.202 189 Q C 0.760 176.794 176.000 0.056 0.000 0.915 189 Q CA 0.271 56.067 55.803 -0.012 0.000 0.943 189 Q CB -0.026 28.716 28.738 0.006 0.000 1.064 189 Q HN 0.440 nan 8.270 nan 0.000 0.511 190 D N 1.481 121.961 120.400 0.134 0.000 2.133 190 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 190 D C 1.078 177.441 176.300 0.105 0.000 0.997 190 D CA 1.150 55.264 54.000 0.190 0.000 0.840 190 D CB 0.157 41.022 40.800 0.108 0.000 0.947 190 D HN 0.204 nan 8.370 nan 0.000 0.452 191 D N -0.497 119.879 120.400 -0.039 0.000 2.117 191 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 191 D C 1.927 178.147 176.300 -0.133 0.000 0.987 191 D CA 0.893 54.842 54.000 -0.084 0.000 0.829 191 D CB -0.428 40.294 40.800 -0.129 0.000 0.961 191 D HN 0.498 nan 8.370 nan 0.000 0.460 192 H N -1.431 117.470 119.070 -0.282 0.000 2.353 192 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 192 H C 2.006 177.106 175.328 -0.379 0.000 1.090 192 H CA 1.053 56.755 56.048 -0.575 0.000 1.327 192 H CB -0.124 28.955 29.762 -1.139 0.000 1.383 192 H HN 0.240 nan 8.280 nan 0.000 0.508 193 W N 1.062 122.336 121.300 -0.043 0.000 2.358 193 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 193 W C 2.831 179.376 176.519 0.043 0.000 1.208 193 W CA 1.042 58.385 57.345 -0.004 0.000 1.274 193 W CB -0.105 29.344 29.460 -0.018 0.000 1.138 193 W HN 0.224 nan 8.180 nan 0.000 0.515 194 Q N 0.790 120.753 119.800 0.272 0.000 2.061 194 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 194 Q C 1.959 178.065 176.000 0.176 0.000 0.984 194 Q CA 1.964 57.882 55.803 0.192 0.000 0.846 194 Q CB -0.687 28.142 28.738 0.150 0.000 0.902 194 Q HN 0.343 nan 8.270 nan 0.000 0.421 195 L N -0.390 120.939 121.223 0.176 0.000 2.012 195 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 195 L C 2.303 179.286 176.870 0.189 0.000 1.073 195 L CA 0.881 55.833 54.840 0.187 0.000 0.748 195 L CB -0.624 41.578 42.059 0.238 0.000 0.891 195 L HN 0.341 nan 8.230 nan 0.000 0.431 196 L N 0.161 121.535 121.223 0.252 0.000 2.012 196 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 196 L C 2.744 179.722 176.870 0.181 0.000 1.073 196 L CA 1.773 56.744 54.840 0.219 0.000 0.748 196 L CB -0.709 41.508 42.059 0.262 0.000 0.891 196 L HN 0.161 nan 8.230 nan 0.000 0.431 197 R N -0.777 119.844 120.500 0.202 0.000 2.091 197 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 197 R C 2.287 178.655 176.300 0.112 0.000 1.136 197 R CA 2.005 58.197 56.100 0.152 0.000 0.959 197 R CB -0.363 30.023 30.300 0.144 0.000 0.856 197 R HN 0.460 nan 8.270 nan 0.000 0.437 198 L N 0.020 121.311 121.223 0.113 0.000 2.109 198 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 198 L C 2.717 179.634 176.870 0.079 0.000 1.086 198 L CA 1.071 55.965 54.840 0.091 0.000 0.760 198 L CB -0.459 41.657 42.059 0.095 0.000 0.910 198 L HN 0.301 nan 8.230 nan 0.000 0.437 199 A N -0.002 122.867 122.820 0.081 0.000 1.898 199 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 199 A C 2.164 179.782 177.584 0.056 0.000 1.181 199 A CA 1.502 53.575 52.037 0.060 0.000 0.620 199 A CB -0.401 18.622 19.000 0.039 0.000 0.819 199 A HN 0.408 nan 8.150 nan 0.000 0.442 200 E N -0.269 119.971 120.200 0.067 0.000 2.085 200 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 200 E C 2.015 178.645 176.600 0.050 0.000 0.994 200 E CA 1.541 57.977 56.400 0.060 0.000 0.801 200 E CB -0.168 29.576 29.700 0.074 0.000 0.743 200 E HN 0.737 nan 8.360 nan 0.000 0.453 201 Q N 0.147 119.979 119.800 0.054 0.000 2.444 201 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 201 Q C -0.200 175.825 176.000 0.041 0.000 0.948 201 Q CA 0.139 55.969 55.803 0.045 0.000 0.946 201 Q CB 0.148 28.915 28.738 0.047 0.000 1.027 201 Q HN 0.101 nan 8.270 nan 0.000 0.513 202 K N -0.188 120.238 120.400 0.044 0.000 3.077 202 K HA -0.201 4.119 4.320 -0.000 0.000 0.264 202 K C -0.655 175.971 176.600 0.043 0.000 1.008 202 K CA 0.301 56.614 56.287 0.043 0.000 0.740 202 K CB -1.452 31.070 32.500 0.036 0.000 1.273 202 K HN 0.279 nan 8.250 nan 0.000 0.477 203 A N 0.996 123.846 122.820 0.049 0.000 2.798 203 A HA 0.344 4.664 4.320 -0.000 0.000 0.316 203 A C 1.340 178.956 177.584 0.053 0.000 1.506 203 A CA -0.571 51.495 52.037 0.048 0.000 1.162 203 A CB 0.292 19.323 19.000 0.050 0.000 1.138 203 A HN 0.140 nan 8.150 nan 0.000 0.532 204 V N 1.651 121.594 119.914 0.048 0.000 2.244 204 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 204 V C 2.386 178.512 176.094 0.054 0.000 1.042 204 V CA 2.090 64.421 62.300 0.052 0.000 1.006 204 V CB -0.476 31.374 31.823 0.046 0.000 0.641 204 V HN 0.759 nan 8.190 nan 0.000 0.446 205 E N -0.423 119.805 120.200 0.046 0.000 2.072 205 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 205 E C 0.218 176.850 176.600 0.053 0.000 0.982 205 E CA 1.268 57.695 56.400 0.045 0.000 0.803 205 E CB -1.706 28.014 29.700 0.034 0.000 0.755 205 E HN 0.499 nan 8.360 nan 0.000 0.453 206 P HA -0.128 nan 4.420 nan 0.000 0.216 206 P C 1.706 179.055 177.300 0.082 0.000 1.150 206 P CA 1.045 64.182 63.100 0.061 0.000 0.837 206 P CB -0.109 31.625 31.700 0.056 0.000 0.786 207 C N -0.983 118.367 119.300 0.084 0.000 2.429 207 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 207 C C 2.642 177.703 174.990 0.118 0.000 1.262 207 C CA 0.860 59.940 59.018 0.103 0.000 1.733 207 C CB -1.435 26.362 27.740 0.095 0.000 2.010 207 C HN 0.040 nan 8.230 nan 0.000 0.483 208 V N 0.675 120.649 119.914 0.100 0.000 2.287 208 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 208 V C 2.370 178.531 176.094 0.111 0.000 1.053 208 V CA 2.445 64.806 62.300 0.101 0.000 1.027 208 V CB -0.766 31.099 31.823 0.069 0.000 0.646 208 V HN 0.608 nan 8.190 nan 0.000 0.447 209 E N 0.059 120.317 120.200 0.096 0.000 2.077 209 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 209 E C 2.313 179.005 176.600 0.152 0.000 0.989 209 E CA 1.318 57.777 56.400 0.097 0.000 0.800 209 E CB -0.357 29.381 29.700 0.062 0.000 0.746 209 E HN 0.615 nan 8.360 nan 0.000 0.452 210 A N 1.073 123.993 122.820 0.167 0.000 1.902 210 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 210 A C 2.152 179.893 177.584 0.261 0.000 1.181 210 A CA 1.049 53.220 52.037 0.224 0.000 0.623 210 A CB -0.502 18.606 19.000 0.180 0.000 0.818 210 A HN 0.230 nan 8.150 nan 0.000 0.443 211 L N -0.064 121.298 121.223 0.230 0.000 2.046 211 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 211 L C 2.494 179.527 176.870 0.271 0.000 1.077 211 L CA 2.302 57.303 54.840 0.268 0.000 0.747 211 L CB -0.740 41.463 42.059 0.241 0.000 0.896 211 L HN 0.514 nan 8.230 nan 0.000 0.432 212 Q N -1.879 118.052 119.800 0.218 0.000 2.050 212 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 212 Q C 2.177 178.333 176.000 0.261 0.000 0.980 212 Q CA 1.924 57.843 55.803 0.194 0.000 0.840 212 Q CB -0.524 28.298 28.738 0.140 0.000 0.898 212 Q HN 0.530 nan 8.270 nan 0.000 0.424 213 Y N 0.887 121.257 120.300 0.117 0.000 2.128 213 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 213 Y C 2.315 178.296 175.900 0.136 0.000 1.154 213 Y CA 1.998 60.162 58.100 0.105 0.000 1.149 213 Y CB -0.782 37.737 38.460 0.099 0.000 0.976 213 Y HN 0.255 nan 8.280 nan 0.000 0.505 214 H N -0.258 118.863 119.070 0.086 0.000 2.289 214 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 214 H C 2.212 177.567 175.328 0.044 0.000 1.091 214 H CA 2.629 58.682 56.048 0.009 0.000 1.274 214 H CB -0.540 29.300 29.762 0.130 0.000 1.364 214 H HN 0.367 nan 8.280 nan 0.000 0.490 215 L N -0.358 120.946 121.223 0.134 0.000 2.141 215 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 215 L C 2.058 178.956 176.870 0.046 0.000 1.094 215 L CA 1.509 56.424 54.840 0.125 0.000 0.763 215 L CB -0.387 41.796 42.059 0.206 0.000 0.908 215 L HN 0.408 nan 8.230 nan 0.000 0.437 216 N N -0.354 118.376 118.700 0.051 0.000 2.270 216 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 216 N C 1.885 177.344 175.510 -0.084 0.000 1.016 216 N CA 0.588 53.644 53.050 0.010 0.000 0.870 216 N CB 0.080 38.631 38.487 0.106 0.000 0.979 216 N HN 0.244 nan 8.380 nan 0.000 0.431 217 R N 0.208 120.626 120.500 -0.136 0.000 2.073 217 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 217 R C 2.433 178.590 176.300 -0.238 0.000 1.120 217 R CA 1.173 57.155 56.100 -0.197 0.000 0.967 217 R CB -0.497 29.641 30.300 -0.270 0.000 0.862 217 R HN 0.200 nan 8.270 nan 0.000 0.436 218 G N 0.685 109.312 108.800 -0.288 0.000 2.491 218 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 218 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 218 G C 1.439 175.957 174.900 -0.636 0.000 1.180 218 G CA 0.985 45.879 45.100 -0.344 0.000 0.774 218 G HN 0.254 nan 8.290 nan 0.000 0.562 219 V N 0.277 119.657 119.914 -0.890 0.000 2.407 219 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 219 V C 2.700 178.533 176.094 -0.435 0.000 1.055 219 V CA 2.793 64.508 62.300 -0.975 0.000 1.049 219 V CB -0.125 31.306 31.823 -0.655 0.000 0.662 219 V HN 0.573 nan 8.190 nan 0.000 0.455 220 Q N -0.634 119.000 119.800 -0.277 0.000 2.124 220 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 220 Q C 2.213 178.142 176.000 -0.118 0.000 0.977 220 Q CA 1.882 57.594 55.803 -0.151 0.000 0.850 220 Q CB -0.295 28.385 28.738 -0.097 0.000 0.901 220 Q HN 0.754 nan 8.270 nan 0.000 0.429 221 A N -0.332 122.404 122.820 -0.139 0.000 1.873 221 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 221 A C 2.185 179.759 177.584 -0.017 0.000 1.186 221 A CA 1.359 53.356 52.037 -0.068 0.000 0.616 221 A CB -0.694 18.260 19.000 -0.077 0.000 0.823 221 A HN 0.288 nan 8.150 nan 0.000 0.442 222 V N 0.763 120.609 119.914 -0.114 0.000 2.295 222 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 222 V C 3.072 179.185 176.094 0.032 0.000 1.049 222 V CA 2.576 64.843 62.300 -0.055 0.000 1.024 222 V CB -1.416 30.205 31.823 -0.337 0.000 0.648 222 V HN 0.853 nan 8.190 nan 0.000 0.447 223 T N -2.174 112.343 114.554 -0.062 0.000 2.821 223 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 223 T C 1.821 176.533 174.700 0.019 0.000 1.046 223 T CA 1.807 63.893 62.100 -0.023 0.000 1.139 223 T CB -0.355 68.479 68.868 -0.056 0.000 0.871 223 T HN 0.426 nan 8.240 nan 0.000 0.454 224 Q N -0.349 119.468 119.800 0.028 0.000 2.084 224 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 224 Q C 2.031 178.086 176.000 0.092 0.000 0.978 224 Q CA 1.767 57.597 55.803 0.045 0.000 0.844 224 Q CB -0.447 28.314 28.738 0.038 0.000 0.898 224 Q HN 0.762 nan 8.270 nan 0.000 0.426 225 Y N 0.294 120.606 120.300 0.021 0.000 2.181 225 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 225 Y C 1.546 177.481 175.900 0.059 0.000 1.146 225 Y CA 1.474 59.604 58.100 0.049 0.000 1.164 225 Y CB -0.160 38.362 38.460 0.103 0.000 0.982 225 Y HN 0.079 nan 8.280 nan 0.000 0.515 226 L N -0.097 121.114 121.223 -0.020 0.000 2.046 226 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 226 L C 2.552 179.347 176.870 -0.124 0.000 1.077 226 L CA 1.723 56.496 54.840 -0.111 0.000 0.747 226 L CB -0.741 41.329 42.059 0.019 0.000 0.896 226 L HN 0.276 nan 8.230 nan 0.000 0.432 227 Q N -0.442 119.319 119.800 -0.064 0.000 2.077 227 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 227 Q C 2.440 178.394 176.000 -0.076 0.000 0.989 227 Q CA 1.958 57.729 55.803 -0.053 0.000 0.853 227 Q CB -0.183 28.540 28.738 -0.025 0.000 0.907 227 Q HN 0.405 nan 8.270 nan 0.000 0.418 228 S N -0.151 115.493 115.700 -0.094 0.000 2.374 228 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 228 S C 0.164 174.676 174.600 -0.146 0.000 1.037 228 S CA 1.090 59.230 58.200 -0.101 0.000 1.024 228 S CB -0.050 63.100 63.200 -0.083 0.000 0.861 228 S HN 0.388 nan 8.310 nan 0.000 0.456 229 Q N 0.000 119.652 119.800 -0.247 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.669 55.803 -0.223 0.000 1.022 229 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481