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 1ulu_1_C DATA FIRST_RESID 2 DATA SEQUENCE LTVDLSGKKA LVXGVTNQRS LGFAIAAKLK EAGAEVALSY QAERLRPEAE DATA SEQUENCE KLAEALGGAL LFRADVTQDE ELDALFAGVK EAFGGLDYLV HAIAFAPREA DATA SEQUENCE XEGRYIDTRR QDWLLALEVS AYSLVAVARR AEPLLREGGG IVTLTYYASE DATA SEQUENCE KVVPKYNVXA IAKAALEASV RYLAYELGPK GVRVNAISAG PVXXXXXXXX DATA SEQUENCE XXXXXXYDRV AQTAPLRRNI TQEEVGNLGL FLLSPLASGI TGEVVYVDAG DATA SEQUENCE YHIXGXE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.881 176.870 0.018 0.000 1.165 2 L CA 0.000 54.850 54.840 0.016 0.000 0.813 2 L CB 0.000 42.071 42.059 0.021 0.000 0.961 3 T N 0.146 114.712 114.554 0.020 0.000 2.893 3 T HA 0.732 5.082 4.350 0.001 0.000 0.293 3 T C -1.074 173.641 174.700 0.025 0.000 1.027 3 T CA -0.717 61.395 62.100 0.020 0.000 0.988 3 T CB 1.879 70.757 68.868 0.015 0.000 1.043 3 T HN 0.391 nan 8.240 nan 0.000 0.461 4 V N 2.748 122.677 119.914 0.026 0.000 2.293 4 V HA 0.448 4.569 4.120 0.001 0.000 0.275 4 V C -0.582 175.525 176.094 0.022 0.000 1.021 4 V CA -0.579 61.737 62.300 0.028 0.000 0.815 4 V CB 0.759 32.602 31.823 0.033 0.000 1.025 4 V HN 1.044 nan 8.190 nan 0.000 0.448 5 D N 4.668 125.082 120.400 0.023 0.000 2.392 5 D HA 0.380 5.020 4.640 0.001 0.000 0.228 5 D C 0.361 176.678 176.300 0.029 0.000 1.074 5 D CA -0.289 53.723 54.000 0.020 0.000 0.838 5 D CB 1.374 42.182 40.800 0.014 0.000 1.067 5 D HN 0.420 nan 8.370 nan 0.000 0.511 6 L N 2.411 123.656 121.223 0.036 0.000 2.848 6 L HA 0.241 4.581 4.340 0.001 0.000 0.240 6 L C 0.473 177.359 176.870 0.027 0.000 1.232 6 L CA -0.368 54.509 54.840 0.062 0.000 1.031 6 L CB -0.079 42.046 42.059 0.111 0.000 1.338 6 L HN 0.228 nan 8.230 nan 0.000 0.509 7 S N 0.735 116.438 115.700 0.005 0.000 2.546 7 S HA 0.249 4.719 4.470 0.001 0.000 0.290 7 S C 1.325 175.904 174.600 -0.035 0.000 1.290 7 S CA 0.847 59.038 58.200 -0.016 0.000 1.069 7 S CB 0.858 64.050 63.200 -0.012 0.000 0.846 7 S HN 0.726 nan 8.310 nan 0.000 0.495 8 G N 2.573 111.336 108.800 -0.062 0.000 2.225 8 G HA2 -0.218 3.743 3.960 0.001 0.000 0.254 8 G HA3 -0.218 3.743 3.960 0.001 0.000 0.254 8 G C -0.039 174.776 174.900 -0.141 0.000 0.988 8 G CA -0.118 44.927 45.100 -0.091 0.000 0.625 8 G HN 0.541 nan 8.290 nan 0.000 0.527 9 K N 0.799 121.120 120.400 -0.131 0.000 2.185 9 K HA 0.516 4.837 4.320 0.001 0.000 0.271 9 K C 0.143 176.571 176.600 -0.287 0.000 1.013 9 K CA -0.102 56.058 56.287 -0.212 0.000 0.943 9 K CB 1.059 33.494 32.500 -0.109 0.000 0.998 9 K HN 0.140 nan 8.250 nan 0.000 0.468 10 K N 0.927 121.085 120.400 -0.403 0.000 2.292 10 K HA 0.563 4.884 4.320 0.001 0.000 0.257 10 K C -0.693 175.776 176.600 -0.218 0.000 0.940 10 K CA -0.726 55.262 56.287 -0.498 0.000 0.811 10 K CB 2.172 34.233 32.500 -0.732 0.000 1.120 10 K HN 0.674 nan 8.250 nan 0.000 0.428 11 A N 2.706 125.517 122.820 -0.015 0.000 2.386 11 A HA 0.663 4.984 4.320 0.001 0.000 0.311 11 A C -1.409 176.326 177.584 0.250 0.000 1.068 11 A CA -0.741 51.400 52.037 0.173 0.000 0.743 11 A CB 1.073 20.214 19.000 0.235 0.000 1.258 11 A HN 0.538 nan 8.150 nan 0.000 0.429 12 L N 3.585 124.926 121.223 0.197 0.000 2.298 12 L HA 0.702 5.043 4.340 0.001 0.000 0.284 12 L C -0.749 176.186 176.870 0.108 0.000 1.013 12 L CA -0.130 54.789 54.840 0.131 0.000 0.824 12 L CB 1.255 43.323 42.059 0.015 0.000 1.221 12 L HN 0.487 nan 8.230 nan 0.000 0.418 16 V N 2.466 122.413 119.914 0.056 0.000 2.461 16 V HA 0.516 4.637 4.120 0.001 0.000 0.275 16 V C 1.316 177.465 176.094 0.092 0.000 1.047 16 V CA 1.072 63.430 62.300 0.096 0.000 0.955 16 V CB 1.177 33.089 31.823 0.148 0.000 0.988 16 V HN 0.449 nan 8.190 nan 0.000 0.471 17 T N -0.248 114.349 114.554 0.072 0.000 3.009 17 T HA 0.233 4.584 4.350 0.001 0.000 0.267 17 T C 0.376 175.083 174.700 0.012 0.000 0.942 17 T CA -0.194 61.933 62.100 0.044 0.000 0.883 17 T CB 0.195 69.081 68.868 0.030 0.000 1.192 17 T HN 0.503 nan 8.240 nan 0.000 0.524 18 N N 0.299 119.000 118.700 0.002 0.000 2.329 18 N HA 0.281 5.022 4.740 0.001 0.000 0.282 18 N C 0.074 175.465 175.510 -0.199 0.000 1.198 18 N CA -0.376 52.625 53.050 -0.081 0.000 0.790 18 N CB 2.428 40.876 38.487 -0.065 0.000 1.579 18 N HN 0.069 nan 8.380 nan 0.000 0.475 19 Q N 0.442 119.984 119.800 -0.430 0.000 2.230 19 Q HA 0.062 4.403 4.340 0.001 0.000 0.202 19 Q C 0.039 175.743 176.000 -0.494 0.000 0.963 19 Q CA 1.028 56.246 55.803 -0.975 0.000 0.866 19 Q CB 0.223 28.438 28.738 -0.872 0.000 0.931 19 Q HN 0.239 nan 8.270 nan 0.000 0.452 20 R N 1.439 121.800 120.500 -0.233 0.000 3.657 20 R HA 0.146 4.487 4.340 0.001 0.000 0.220 20 R C -0.634 175.647 176.300 -0.031 0.000 1.548 20 R CA -0.096 55.944 56.100 -0.099 0.000 1.465 20 R CB 0.248 30.499 30.300 -0.081 0.000 1.330 20 R HN 0.054 nan 8.270 nan 0.000 0.707 21 S N -0.887 114.830 115.700 0.028 0.000 2.570 21 S HA 0.288 4.759 4.470 0.001 0.000 0.270 21 S C 0.668 175.340 174.600 0.120 0.000 1.149 21 S CA -1.011 57.231 58.200 0.070 0.000 0.837 21 S CB 1.141 64.386 63.200 0.076 0.000 1.124 21 S HN 0.259 nan 8.310 nan 0.000 0.465 22 L N 1.337 122.616 121.223 0.093 0.000 2.056 22 L HA 0.086 4.427 4.340 0.001 0.000 0.207 22 L C 2.770 179.700 176.870 0.100 0.000 1.078 22 L CA 1.789 56.683 54.840 0.091 0.000 0.749 22 L CB -1.224 40.877 42.059 0.070 0.000 0.901 22 L HN 0.989 nan 8.230 nan 0.000 0.433 23 G N -0.118 108.743 108.800 0.102 0.000 2.440 23 G HA2 -0.333 3.628 3.960 0.001 0.000 0.218 23 G HA3 -0.333 3.628 3.960 0.001 0.000 0.218 23 G C 1.511 176.479 174.900 0.112 0.000 1.154 23 G CA 0.622 45.776 45.100 0.091 0.000 0.767 23 G HN 0.285 nan 8.290 nan 0.000 0.552 24 F N 2.342 122.306 119.950 0.024 0.000 2.134 24 F HA 0.097 4.625 4.527 0.001 0.000 0.299 24 F C 2.813 178.628 175.800 0.024 0.000 1.097 24 F CA 1.265 59.280 58.000 0.024 0.000 1.264 24 F CB -0.214 38.797 39.000 0.019 0.000 1.001 24 F HN 0.229 nan 8.300 nan 0.000 0.479 25 A N 0.791 123.755 122.820 0.239 0.000 1.908 25 A HA -0.196 4.125 4.320 0.001 0.000 0.218 25 A C 2.281 179.874 177.584 0.015 0.000 1.181 25 A CA 2.146 54.268 52.037 0.141 0.000 0.627 25 A CB -1.244 17.834 19.000 0.130 0.000 0.818 25 A HN 0.511 nan 8.150 nan 0.000 0.445 26 I N -0.422 120.153 120.570 0.007 0.000 2.252 26 I HA -0.254 3.917 4.170 0.001 0.000 0.245 26 I C 2.983 179.056 176.117 -0.073 0.000 1.102 26 I CA 0.987 62.274 61.300 -0.021 0.000 1.385 26 I CB -0.429 37.570 38.000 -0.002 0.000 1.064 26 I HN 0.357 nan 8.210 nan 0.000 0.414 27 A N 0.943 123.687 122.820 -0.126 0.000 1.908 27 A HA -0.203 4.117 4.320 0.001 0.000 0.218 27 A C 2.562 180.004 177.584 -0.236 0.000 1.181 27 A CA 2.010 53.937 52.037 -0.183 0.000 0.627 27 A CB -0.860 17.977 19.000 -0.272 0.000 0.818 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 A N -0.435 122.184 122.820 -0.334 0.000 1.877 28 A HA -0.158 4.163 4.320 0.001 0.000 0.216 28 A C 2.095 179.618 177.584 -0.101 0.000 1.186 28 A CA 1.849 53.738 52.037 -0.245 0.000 0.620 28 A CB -0.356 18.537 19.000 -0.179 0.000 0.822 28 A HN 0.351 nan 8.150 nan 0.000 0.443 29 K N -0.144 120.216 120.400 -0.067 0.000 2.097 29 K HA 0.001 4.322 4.320 0.001 0.000 0.205 29 K C 1.896 178.472 176.600 -0.039 0.000 1.050 29 K CA 0.982 57.248 56.287 -0.035 0.000 0.938 29 K CB -0.672 31.817 32.500 -0.019 0.000 0.718 29 K HN 0.567 nan 8.250 nan 0.000 0.442 30 L N 0.883 122.074 121.223 -0.053 0.000 2.046 30 L HA -0.174 4.167 4.340 0.001 0.000 0.208 30 L C 2.525 179.385 176.870 -0.018 0.000 1.077 30 L CA 1.141 55.961 54.840 -0.035 0.000 0.747 30 L CB -0.382 41.666 42.059 -0.018 0.000 0.896 30 L HN 0.056 nan 8.230 nan 0.000 0.432 31 K N 0.282 120.659 120.400 -0.039 0.000 2.026 31 K HA -0.221 4.100 4.320 0.001 0.000 0.208 31 K C 1.966 178.554 176.600 -0.019 0.000 1.048 31 K CA 1.395 57.663 56.287 -0.032 0.000 0.929 31 K CB -0.220 32.246 32.500 -0.056 0.000 0.713 31 K HN 0.334 nan 8.250 nan 0.000 0.439 32 E N -0.029 120.159 120.200 -0.020 0.000 2.153 32 E HA -0.136 4.215 4.350 0.001 0.000 0.194 32 E C 1.440 178.039 176.600 -0.002 0.000 0.988 32 E CA 0.949 57.344 56.400 -0.007 0.000 0.811 32 E CB 0.041 29.739 29.700 -0.003 0.000 0.746 32 E HN 0.262 nan 8.360 nan 0.000 0.466 33 A N -0.300 122.519 122.820 -0.003 0.000 2.206 33 A HA 0.148 4.469 4.320 0.001 0.000 0.211 33 A C 1.677 179.267 177.584 0.010 0.000 1.158 33 A CA 1.156 53.196 52.037 0.005 0.000 0.761 33 A CB -0.196 18.805 19.000 0.002 0.000 0.801 33 A HN 0.460 nan 8.150 nan 0.000 0.473 34 G N -2.585 106.218 108.800 0.005 0.000 2.184 34 G HA2 0.156 4.117 3.960 0.001 0.000 0.206 34 G HA3 0.156 4.117 3.960 0.001 0.000 0.206 34 G C 0.416 175.314 174.900 -0.003 0.000 0.995 34 G CA 0.187 45.288 45.100 0.001 0.000 0.651 34 G HN 1.461 nan 8.290 nan 0.000 0.511 35 A N -0.090 122.737 122.820 0.010 0.000 2.287 35 A HA 0.721 5.042 4.320 0.001 0.000 0.273 35 A C 0.361 177.923 177.584 -0.035 0.000 1.091 35 A CA 0.553 52.590 52.037 0.000 0.000 0.817 35 A CB 0.645 19.697 19.000 0.087 0.000 1.069 35 A HN 0.714 nan 8.150 nan 0.000 0.492 36 E N 0.298 120.435 120.200 -0.104 0.000 2.204 36 E HA 0.550 4.901 4.350 0.001 0.000 0.276 36 E C -1.438 175.136 176.600 -0.044 0.000 0.974 36 E CA -0.515 55.823 56.400 -0.103 0.000 0.815 36 E CB 1.303 30.868 29.700 -0.224 0.000 1.119 36 E HN 0.356 nan 8.360 nan 0.000 0.393 37 V N 2.441 122.408 119.914 0.087 0.000 2.628 37 V HA 0.697 4.818 4.120 0.001 0.000 0.306 37 V C -0.486 175.793 176.094 0.308 0.000 1.045 37 V CA -0.667 61.735 62.300 0.171 0.000 0.905 37 V CB 1.548 33.413 31.823 0.069 0.000 0.997 37 V HN 0.814 nan 8.190 nan 0.000 0.436 38 A N 5.318 128.350 122.820 0.354 0.000 2.330 38 A HA 0.872 5.193 4.320 0.001 0.000 0.313 38 A C -1.039 176.664 177.584 0.198 0.000 1.124 38 A CA -0.495 51.719 52.037 0.295 0.000 0.774 38 A CB 0.844 19.994 19.000 0.251 0.000 1.198 38 A HN 0.772 nan 8.150 nan 0.000 0.465 39 L N 2.482 123.806 121.223 0.167 0.000 2.317 39 L HA 0.514 4.855 4.340 0.001 0.000 0.281 39 L C 0.674 177.658 176.870 0.190 0.000 1.024 39 L CA -0.564 54.363 54.840 0.146 0.000 0.810 39 L CB 2.120 44.252 42.059 0.123 0.000 1.240 39 L HN 0.865 nan 8.230 nan 0.000 0.427 40 S N 1.737 117.521 115.700 0.139 0.000 2.616 40 S HA 0.668 5.139 4.470 0.001 0.000 0.277 40 S C -0.845 173.857 174.600 0.170 0.000 1.234 40 S CA -0.564 57.700 58.200 0.107 0.000 1.028 40 S CB 1.328 64.530 63.200 0.003 0.000 0.988 40 S HN 0.486 nan 8.310 nan 0.000 0.522 41 Y N -1.255 119.055 120.300 0.018 0.000 2.524 41 Y HA 0.526 5.076 4.550 0.001 0.000 0.347 41 Y C 0.951 176.847 175.900 -0.005 0.000 1.005 41 Y CA -1.221 56.880 58.100 0.002 0.000 1.025 41 Y CB 1.383 39.840 38.460 -0.006 0.000 1.275 41 Y HN 0.674 nan 8.280 nan 0.000 0.460 42 Q N 2.170 122.020 119.800 0.084 0.000 2.083 42 Q HA 0.280 4.621 4.340 0.001 0.000 0.198 42 Q C -0.174 175.815 176.000 -0.019 0.000 0.969 42 Q CA 1.425 57.221 55.803 -0.011 0.000 0.838 42 Q CB 0.105 28.834 28.738 -0.014 0.000 0.900 42 Q HN 0.875 nan 8.270 nan 0.000 0.436 43 A N -0.452 122.425 122.820 0.094 0.000 2.539 43 A HA 0.314 4.634 4.320 0.001 0.000 0.296 43 A C -0.223 177.496 177.584 0.225 0.000 1.073 43 A CA -0.488 51.599 52.037 0.084 0.000 0.700 43 A CB 1.447 20.473 19.000 0.043 0.000 1.296 43 A HN 0.166 nan 8.150 nan 0.000 0.405 44 E N 0.684 120.988 120.200 0.174 0.000 2.209 44 E HA -0.196 4.155 4.350 0.001 0.000 0.196 44 E C 1.845 178.516 176.600 0.118 0.000 0.993 44 E CA 1.997 58.532 56.400 0.224 0.000 0.819 44 E CB -0.144 29.630 29.700 0.124 0.000 0.745 44 E HN 0.653 nan 8.360 nan 0.000 0.477 45 R N -0.177 120.367 120.500 0.074 0.000 2.280 45 R HA -0.010 4.331 4.340 0.001 0.000 0.207 45 R C 1.420 177.728 176.300 0.013 0.000 1.043 45 R CA 0.931 57.049 56.100 0.030 0.000 1.006 45 R CB -0.293 30.019 30.300 0.020 0.000 0.885 45 R HN 0.212 nan 8.270 nan 0.000 0.467 46 L N 0.549 121.796 121.223 0.040 0.000 2.667 46 L HA 0.241 4.581 4.340 0.001 0.000 0.232 46 L C 2.130 178.913 176.870 -0.145 0.000 1.138 46 L CA -0.300 54.537 54.840 -0.004 0.000 0.921 46 L CB 0.011 42.108 42.059 0.063 0.000 1.180 46 L HN 0.078 nan 8.230 nan 0.000 0.487 47 R N 2.055 122.423 120.500 -0.220 0.000 2.096 47 R HA -0.148 4.193 4.340 0.001 0.000 0.240 47 R C -0.556 175.553 176.300 -0.318 0.000 1.139 47 R CA 2.075 57.889 56.100 -0.478 0.000 0.952 47 R CB -1.426 28.708 30.300 -0.277 0.000 0.854 47 R HN 0.181 nan 8.270 nan 0.000 0.436 48 P HA -0.126 nan 4.420 nan 0.000 0.215 48 P C 0.529 177.759 177.300 -0.116 0.000 1.153 48 P CA 1.476 64.501 63.100 -0.125 0.000 0.853 48 P CB 0.026 31.678 31.700 -0.081 0.000 0.788 49 E N 0.363 120.499 120.200 -0.107 0.000 2.077 49 E HA -0.097 4.254 4.350 0.001 0.000 0.193 49 E C 2.344 178.891 176.600 -0.089 0.000 0.989 49 E CA 1.549 57.901 56.400 -0.079 0.000 0.800 49 E CB -1.177 28.490 29.700 -0.054 0.000 0.746 49 E HN 0.192 nan 8.360 nan 0.000 0.452 50 A N 1.064 123.791 122.820 -0.156 0.000 1.902 50 A HA -0.262 4.059 4.320 0.001 0.000 0.217 50 A C 1.962 179.468 177.584 -0.130 0.000 1.181 50 A CA 1.742 53.679 52.037 -0.167 0.000 0.623 50 A CB -0.508 18.238 19.000 -0.424 0.000 0.818 50 A HN 0.227 nan 8.150 nan 0.000 0.443 51 E N -0.328 119.773 120.200 -0.165 0.000 2.153 51 E HA -0.170 4.181 4.350 0.001 0.000 0.194 51 E C 1.902 178.471 176.600 -0.052 0.000 0.988 51 E CA 0.994 57.328 56.400 -0.110 0.000 0.811 51 E CB -0.081 29.548 29.700 -0.118 0.000 0.746 51 E HN 0.361 nan 8.360 nan 0.000 0.466 52 K N 0.733 121.105 120.400 -0.048 0.000 2.057 52 K HA -0.091 4.230 4.320 0.001 0.000 0.206 52 K C 2.231 178.842 176.600 0.019 0.000 1.050 52 K CA 0.785 57.059 56.287 -0.023 0.000 0.935 52 K CB -0.331 32.146 32.500 -0.038 0.000 0.715 52 K HN 0.206 nan 8.250 nan 0.000 0.439 53 L N 0.455 121.701 121.223 0.040 0.000 2.017 53 L HA -0.159 4.182 4.340 0.001 0.000 0.208 53 L C 2.609 179.599 176.870 0.199 0.000 1.073 53 L CA 1.301 56.238 54.840 0.161 0.000 0.745 53 L CB -0.718 41.446 42.059 0.174 0.000 0.894 53 L HN 0.087 nan 8.230 nan 0.000 0.432 54 A N 0.001 122.874 122.820 0.089 0.000 1.908 54 A HA -0.282 4.039 4.320 0.001 0.000 0.218 54 A C 2.288 179.909 177.584 0.061 0.000 1.181 54 A CA 2.040 54.112 52.037 0.058 0.000 0.627 54 A CB -0.594 18.410 19.000 0.007 0.000 0.818 54 A HN 0.511 nan 8.150 nan 0.000 0.445 55 E N -0.176 120.053 120.200 0.048 0.000 2.110 55 E HA -0.093 4.258 4.350 0.001 0.000 0.193 55 E C 1.969 178.614 176.600 0.075 0.000 0.988 55 E CA 0.951 57.376 56.400 0.042 0.000 0.804 55 E CB -0.249 29.462 29.700 0.018 0.000 0.745 55 E HN 0.533 nan 8.360 nan 0.000 0.458 56 A N 0.582 123.478 122.820 0.127 0.000 2.067 56 A HA -0.033 4.288 4.320 0.001 0.000 0.219 56 A C 1.975 179.713 177.584 0.257 0.000 1.158 56 A CA 0.591 52.743 52.037 0.192 0.000 0.661 56 A CB -0.237 18.891 19.000 0.212 0.000 0.801 56 A HN 0.318 nan 8.150 nan 0.000 0.452 57 L N -1.546 119.784 121.223 0.178 0.000 2.567 57 L HA 0.205 4.546 4.340 0.001 0.000 0.225 57 L C 1.551 178.433 176.870 0.020 0.000 1.119 57 L CA 0.583 55.441 54.840 0.030 0.000 0.871 57 L CB 0.059 42.069 42.059 -0.083 0.000 1.036 57 L HN 0.555 nan 8.230 nan 0.000 0.459 58 G N 0.016 108.842 108.800 0.043 0.000 2.132 58 G HA2 -0.051 3.910 3.960 0.001 0.000 0.228 58 G HA3 -0.051 3.910 3.960 0.001 0.000 0.228 58 G C 0.480 175.392 174.900 0.021 0.000 1.000 58 G CA -0.087 45.029 45.100 0.028 0.000 0.693 58 G HN 0.789 nan 8.290 nan 0.000 0.515 59 G N -1.732 107.083 108.800 0.024 0.000 3.226 59 G HA2 0.591 4.552 3.960 0.001 0.000 0.685 59 G HA3 0.591 4.552 3.960 0.001 0.000 0.685 59 G C -0.290 174.629 174.900 0.030 0.000 1.207 59 G CA 0.878 45.991 45.100 0.022 0.000 0.877 59 G HN 2.553 nan 8.290 nan 0.000 0.585 60 A N 2.452 125.292 122.820 0.033 0.000 2.577 60 A HA 0.799 5.120 4.320 0.001 0.000 0.297 60 A C -0.180 177.421 177.584 0.028 0.000 1.060 60 A CA -0.684 51.387 52.037 0.057 0.000 0.697 60 A CB 1.036 20.067 19.000 0.052 0.000 1.281 60 A HN 1.492 nan 8.150 nan 0.000 0.402 61 L N 1.472 122.727 121.223 0.052 0.000 2.452 61 L HA 0.457 4.798 4.340 0.001 0.000 0.267 61 L C -0.479 176.289 176.870 -0.169 0.000 1.188 61 L CA -0.123 54.653 54.840 -0.106 0.000 0.821 61 L CB 0.502 42.496 42.059 -0.109 0.000 1.102 61 L HN 0.613 nan 8.230 nan 0.000 0.470 62 L N 1.968 122.963 121.223 -0.379 0.000 2.386 62 L HA 0.545 4.886 4.340 0.001 0.000 0.271 62 L C -1.228 175.364 176.870 -0.463 0.000 0.993 62 L CA -0.373 54.364 54.840 -0.170 0.000 0.819 62 L CB 1.955 44.003 42.059 -0.019 0.000 1.294 62 L HN 0.316 nan 8.230 nan 0.000 0.414 63 F N 1.210 121.212 119.950 0.087 0.000 2.557 63 F HA 0.454 4.982 4.527 0.001 0.000 0.316 63 F C 0.066 175.568 175.800 -0.497 0.000 1.141 63 F CA -0.586 57.327 58.000 -0.145 0.000 0.922 63 F CB 1.879 40.757 39.000 -0.203 0.000 1.194 63 F HN 0.358 nan 8.300 nan 0.000 0.443 64 R N 2.620 122.746 120.500 -0.623 0.000 2.340 64 R HA 0.813 5.154 4.340 0.001 0.000 0.300 64 R C -1.191 174.877 176.300 -0.387 0.000 1.069 64 R CA -0.145 55.370 56.100 -0.975 0.000 0.984 64 R CB 0.726 30.551 30.300 -0.791 0.000 1.003 64 R HN 0.849 nan 8.270 nan 0.000 0.459 65 A N 3.972 126.607 122.820 -0.310 0.000 2.560 65 A HA 0.161 4.482 4.320 0.001 0.000 0.300 65 A C -1.890 175.634 177.584 -0.100 0.000 1.062 65 A CA -0.874 51.074 52.037 -0.148 0.000 0.767 65 A CB 1.383 20.320 19.000 -0.105 0.000 1.288 65 A HN 0.765 nan 8.150 nan 0.000 0.396 66 D N 2.580 122.942 120.400 -0.064 0.000 2.280 66 D HA 0.329 4.969 4.640 0.001 0.000 0.236 66 D C 1.431 177.724 176.300 -0.010 0.000 1.082 66 D CA 0.192 54.165 54.000 -0.046 0.000 0.834 66 D CB 1.936 42.708 40.800 -0.048 0.000 1.100 66 D HN 0.848 nan 8.370 nan 0.000 0.486 67 V N 2.188 122.104 119.914 0.003 0.000 3.186 67 V HA -0.130 3.990 4.120 0.001 0.000 0.270 67 V C 1.665 177.803 176.094 0.074 0.000 1.149 67 V CA 1.976 64.304 62.300 0.047 0.000 1.160 67 V CB -1.436 30.424 31.823 0.062 0.000 0.758 67 V HN 0.671 nan 8.190 nan 0.000 0.516 68 T N -3.430 111.153 114.554 0.048 0.000 3.100 68 T HA 0.134 4.485 4.350 0.001 0.000 0.253 68 T C 0.823 175.560 174.700 0.061 0.000 1.118 68 T CA 0.076 62.216 62.100 0.067 0.000 1.058 68 T CB -0.112 68.776 68.868 0.033 0.000 0.953 68 T HN 0.515 nan 8.240 nan 0.000 0.515 69 Q N 1.891 121.718 119.800 0.045 0.000 2.400 69 Q HA 0.299 4.640 4.340 0.001 0.000 0.255 69 Q C -0.088 175.942 176.000 0.049 0.000 1.008 69 Q CA -0.386 55.439 55.803 0.037 0.000 0.841 69 Q CB 1.608 30.354 28.738 0.014 0.000 1.220 69 Q HN 0.311 nan 8.270 nan 0.000 0.474 70 D N 1.838 122.273 120.400 0.059 0.000 2.149 70 D HA -0.233 4.408 4.640 0.001 0.000 0.198 70 D C 1.507 177.833 176.300 0.042 0.000 0.990 70 D CA 1.570 55.607 54.000 0.061 0.000 0.839 70 D CB 0.412 41.250 40.800 0.063 0.000 0.948 70 D HN 0.717 nan 8.370 nan 0.000 0.460 71 E N 1.180 121.398 120.200 0.030 0.000 2.106 71 E HA -0.170 4.181 4.350 0.001 0.000 0.192 71 E C 1.688 178.300 176.600 0.020 0.000 0.984 71 E CA 0.873 57.286 56.400 0.021 0.000 0.806 71 E CB -0.322 29.386 29.700 0.013 0.000 0.750 71 E HN 0.290 nan 8.360 nan 0.000 0.458 72 E N 0.912 121.122 120.200 0.016 0.000 2.106 72 E HA -0.102 4.249 4.350 0.001 0.000 0.192 72 E C 2.290 178.902 176.600 0.021 0.000 0.984 72 E CA 0.925 57.327 56.400 0.003 0.000 0.806 72 E CB -0.069 29.623 29.700 -0.013 0.000 0.750 72 E HN 0.338 nan 8.360 nan 0.000 0.458 73 L N 1.197 122.454 121.223 0.057 0.000 2.093 73 L HA -0.192 4.148 4.340 0.001 0.000 0.208 73 L C 1.944 178.921 176.870 0.179 0.000 1.085 73 L CA 0.824 55.744 54.840 0.133 0.000 0.755 73 L CB -0.324 41.815 42.059 0.134 0.000 0.904 73 L HN 0.067 nan 8.230 nan 0.000 0.435 74 D N 0.307 120.763 120.400 0.092 0.000 2.117 74 D HA -0.149 4.492 4.640 0.001 0.000 0.197 74 D C 2.233 178.571 176.300 0.063 0.000 0.987 74 D CA 1.527 55.572 54.000 0.075 0.000 0.829 74 D CB 0.003 40.823 40.800 0.033 0.000 0.961 74 D HN 0.299 nan 8.370 nan 0.000 0.460 75 A N 0.744 123.580 122.820 0.028 0.000 1.930 75 A HA -0.115 4.206 4.320 0.001 0.000 0.217 75 A C 2.156 179.704 177.584 -0.059 0.000 1.175 75 A CA 0.947 52.981 52.037 -0.006 0.000 0.627 75 A CB -0.661 18.335 19.000 -0.006 0.000 0.815 75 A HN 0.252 nan 8.150 nan 0.000 0.443 76 L N -1.331 119.845 121.223 -0.078 0.000 1.989 76 L HA -0.100 4.241 4.340 0.001 0.000 0.211 76 L C 2.101 178.683 176.870 -0.479 0.000 1.071 76 L CA 2.164 56.841 54.840 -0.271 0.000 0.749 76 L CB -0.797 41.107 42.059 -0.259 0.000 0.890 76 L HN 0.319 nan 8.230 nan 0.000 0.431 77 F N -0.234 119.584 119.950 -0.221 0.000 2.407 77 F HA 0.022 4.550 4.527 0.002 0.000 0.299 77 F C 2.402 178.077 175.800 -0.209 0.000 1.097 77 F CA 0.893 58.761 58.000 -0.221 0.000 1.422 77 F CB -0.838 38.081 39.000 -0.135 0.000 1.067 77 F HN 0.226 nan 8.300 nan 0.000 0.539 78 A N 0.086 122.883 122.820 -0.037 0.000 1.897 78 A HA 0.009 4.330 4.320 0.001 0.000 0.215 78 A C 2.559 180.066 177.584 -0.127 0.000 1.181 78 A CA 1.572 53.580 52.037 -0.048 0.000 0.620 78 A CB -1.451 17.537 19.000 -0.020 0.000 0.821 78 A HN 0.368 nan 8.150 nan 0.000 0.443 79 G N -0.672 107.990 108.800 -0.229 0.000 2.422 79 G HA2 -0.035 3.926 3.960 0.001 0.000 0.218 79 G HA3 -0.035 3.926 3.960 0.001 0.000 0.218 79 G C 1.443 176.012 174.900 -0.551 0.000 1.140 79 G CA 1.175 46.118 45.100 -0.262 0.000 0.775 79 G HN 0.298 nan 8.290 nan 0.000 0.545 80 V N 0.720 120.126 119.914 -0.846 0.000 2.379 80 V HA -0.099 4.022 4.120 0.001 0.000 0.245 80 V C 2.629 178.519 176.094 -0.340 0.000 1.044 80 V CA 2.108 63.915 62.300 -0.822 0.000 1.036 80 V CB -0.319 31.034 31.823 -0.783 0.000 0.664 80 V HN 0.432 nan 8.190 nan 0.000 0.453 81 K N 0.208 120.500 120.400 -0.181 0.000 2.097 81 K HA -0.267 4.053 4.320 0.001 0.000 0.206 81 K C 2.141 178.729 176.600 -0.020 0.000 1.049 81 K CA 1.955 58.217 56.287 -0.042 0.000 0.933 81 K CB -0.034 32.460 32.500 -0.009 0.000 0.717 81 K HN 0.418 nan 8.250 nan 0.000 0.442 82 E N 0.243 120.415 120.200 -0.047 0.000 2.107 82 E HA -0.056 4.294 4.350 0.001 0.000 0.191 82 E C 1.557 178.174 176.600 0.028 0.000 0.982 82 E CA 1.390 57.789 56.400 -0.002 0.000 0.809 82 E CB -0.090 29.611 29.700 0.002 0.000 0.756 82 E HN 0.389 nan 8.360 nan 0.000 0.459 83 A N -0.642 122.177 122.820 -0.001 0.000 1.898 83 A HA 0.042 4.363 4.320 0.001 0.000 0.214 83 A C 2.020 179.751 177.584 0.245 0.000 1.183 83 A CA 0.902 52.974 52.037 0.058 0.000 0.622 83 A CB -0.520 18.474 19.000 -0.009 0.000 0.824 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 F N -1.692 118.271 119.950 0.020 0.000 2.656 84 F HA 0.260 4.788 4.527 0.001 0.000 0.291 84 F C 2.180 177.972 175.800 -0.013 0.000 1.122 84 F CA 0.254 58.254 58.000 -0.000 0.000 1.427 84 F CB 0.451 39.439 39.000 -0.020 0.000 1.125 84 F HN 0.439 nan 8.300 nan 0.000 0.583 85 G N 0.952 109.854 108.800 0.170 0.000 2.396 85 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 85 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 85 G C 0.445 175.387 174.900 0.070 0.000 1.069 85 G CA 0.017 45.169 45.100 0.088 0.000 0.633 85 G HN 0.757 nan 8.290 nan 0.000 0.517 86 G N -1.433 107.424 108.800 0.095 0.000 2.682 86 G HA2 0.727 4.688 3.960 0.001 0.000 0.303 86 G HA3 0.727 4.688 3.960 0.001 0.000 0.303 86 G C -2.081 172.868 174.900 0.082 0.000 1.341 86 G CA 0.059 45.194 45.100 0.057 0.000 0.784 86 G HN 1.263 nan 8.290 nan 0.000 0.497 87 L N -0.448 120.792 121.223 0.028 0.000 2.445 87 L HA 0.647 4.988 4.340 0.001 0.000 0.262 87 L C -0.369 176.436 176.870 -0.109 0.000 0.974 87 L CA -0.583 54.266 54.840 0.015 0.000 0.822 87 L CB 2.253 44.372 42.059 0.100 0.000 1.339 87 L HN 0.598 nan 8.230 nan 0.000 0.409 88 D N 1.973 122.210 120.400 -0.271 0.000 2.615 88 D HA 0.108 4.749 4.640 0.001 0.000 0.259 88 D C -0.752 175.260 176.300 -0.481 0.000 0.999 88 D CA 1.141 54.810 54.000 -0.552 0.000 0.938 88 D CB 0.578 40.736 40.800 -1.071 0.000 1.121 88 D HN 0.315 nan 8.370 nan 0.000 0.487 89 Y N 0.204 120.518 120.300 0.023 0.000 2.499 89 Y HA 0.551 5.102 4.550 0.001 0.000 0.347 89 Y C -0.584 175.354 175.900 0.063 0.000 0.987 89 Y CA -1.286 56.832 58.100 0.030 0.000 1.044 89 Y CB 1.739 40.205 38.460 0.010 0.000 1.245 89 Y HN -0.249 nan 8.280 nan 0.000 0.461 90 L N 2.935 124.299 121.223 0.236 0.000 2.372 90 L HA 0.742 5.083 4.340 0.001 0.000 0.274 90 L C -1.575 175.393 176.870 0.164 0.000 0.988 90 L CA -0.756 54.197 54.840 0.188 0.000 0.833 90 L CB 1.575 43.746 42.059 0.187 0.000 1.236 90 L HN 0.455 nan 8.230 nan 0.000 0.410 91 V N 5.060 125.061 119.914 0.146 0.000 2.328 91 V HA 0.310 4.431 4.120 0.001 0.000 0.278 91 V C -0.228 175.952 176.094 0.143 0.000 1.021 91 V CA -0.571 61.802 62.300 0.122 0.000 0.838 91 V CB 0.911 32.783 31.823 0.080 0.000 0.999 91 V HN 0.720 nan 8.190 nan 0.000 0.447 92 H N 5.428 124.533 119.070 0.058 0.000 2.787 92 H HA 0.519 5.076 4.556 0.001 0.000 0.275 92 H C 0.164 175.524 175.328 0.054 0.000 1.183 92 H CA -0.132 55.949 56.048 0.056 0.000 1.290 92 H CB 1.421 31.211 29.762 0.047 0.000 1.438 92 H HN 0.681 nan 8.280 nan 0.000 0.487 93 A N 7.265 129.998 122.820 -0.145 0.000 2.701 93 A HA 0.265 4.586 4.320 0.001 0.000 0.297 93 A C 0.351 177.835 177.584 -0.166 0.000 1.197 93 A CA -0.455 51.533 52.037 -0.082 0.000 0.963 93 A CB -0.231 18.770 19.000 0.001 0.000 1.175 93 A HN 0.600 nan 8.150 nan 0.000 0.531 94 I N 1.364 121.665 120.570 -0.449 0.000 2.371 94 I HA 0.490 4.661 4.170 0.001 0.000 0.290 94 I C 0.410 176.466 176.117 -0.102 0.000 1.028 94 I CA 0.023 61.143 61.300 -0.300 0.000 1.345 94 I CB 1.471 39.221 38.000 -0.416 0.000 1.407 94 I HN 0.312 nan 8.210 nan 0.000 0.501 95 A N 7.161 129.994 122.820 0.021 0.000 2.513 95 A HA 0.787 5.108 4.320 0.001 0.000 0.296 95 A C -1.433 176.250 177.584 0.165 0.000 1.052 95 A CA -0.359 51.727 52.037 0.081 0.000 0.714 95 A CB 1.307 20.343 19.000 0.060 0.000 1.279 95 A HN 0.585 nan 8.150 nan 0.000 0.397 96 F N 1.366 121.293 119.950 -0.039 0.000 2.672 96 F HA 0.715 5.242 4.527 0.001 0.000 0.311 96 F C -0.907 174.855 175.800 -0.063 0.000 1.113 96 F CA 0.326 58.299 58.000 -0.045 0.000 0.996 96 F CB 1.607 40.592 39.000 -0.025 0.000 1.286 96 F HN 1.335 nan 8.300 nan 0.000 0.441 97 A N 5.225 127.334 122.820 -1.184 0.000 2.488 97 A HA 0.767 5.088 4.320 0.001 0.000 0.295 97 A C -3.113 173.772 177.584 -1.164 0.000 1.045 97 A CA -1.696 49.808 52.037 -0.888 0.000 0.703 97 A CB 1.368 20.084 19.000 -0.473 0.000 1.271 97 A HN 0.434 nan 8.150 nan 0.000 0.400 98 P HA 0.103 nan 4.420 nan 0.000 0.266 98 P C 0.791 177.942 177.300 -0.249 0.000 1.193 98 P CA -0.065 62.825 63.100 -0.351 0.000 0.770 98 P CB 0.521 32.182 31.700 -0.065 0.000 0.836 99 R N 1.721 122.143 120.500 -0.131 0.000 2.103 99 R HA -0.230 4.111 4.340 0.001 0.000 0.242 99 R C 1.839 178.104 176.300 -0.058 0.000 1.142 99 R CA 1.553 57.602 56.100 -0.084 0.000 0.960 99 R CB -0.430 29.856 30.300 -0.024 0.000 0.858 99 R HN 0.517 nan 8.270 nan 0.000 0.439 100 E N 1.194 121.374 120.200 -0.033 0.000 2.160 100 E HA -0.079 4.272 4.350 0.001 0.000 0.195 100 E C 0.428 177.018 176.600 -0.017 0.000 0.991 100 E CA 1.129 57.521 56.400 -0.015 0.000 0.810 100 E CB -0.117 29.584 29.700 0.002 0.000 0.742 100 E HN 0.361 nan 8.360 nan 0.000 0.466 104 G N 2.459 111.276 108.800 0.027 0.000 2.484 104 G HA2 -0.239 3.721 3.960 0.001 0.000 0.225 104 G HA3 -0.239 3.721 3.960 0.001 0.000 0.225 104 G C -0.708 174.225 174.900 0.055 0.000 1.250 104 G CA -0.493 44.627 45.100 0.034 0.000 0.926 104 G HN 0.443 nan 8.290 nan 0.000 0.581 105 R N -0.842 119.693 120.500 0.058 0.000 2.598 105 R HA 0.530 4.871 4.340 0.001 0.000 0.279 105 R C 0.896 177.269 176.300 0.121 0.000 0.984 105 R CA -0.315 55.839 56.100 0.091 0.000 0.999 105 R CB 1.052 31.393 30.300 0.070 0.000 1.114 105 R HN 0.594 nan 8.270 nan 0.000 0.493 106 Y N 1.749 122.081 120.300 0.054 0.000 2.181 106 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 106 Y C 1.790 177.737 175.900 0.079 0.000 1.146 106 Y CA 1.525 59.672 58.100 0.078 0.000 1.164 106 Y CB -0.080 38.435 38.460 0.091 0.000 0.982 106 Y HN 0.630 nan 8.280 nan 0.000 0.515 107 I N 0.642 121.181 120.570 -0.052 0.000 2.700 107 I HA -0.229 3.942 4.170 0.001 0.000 0.261 107 I C 1.073 177.099 176.117 -0.151 0.000 1.219 107 I CA 1.586 62.798 61.300 -0.147 0.000 1.463 107 I CB -0.562 37.428 38.000 -0.017 0.000 1.092 107 I HN 0.187 nan 8.210 nan 0.000 0.452 108 D N -0.022 120.323 120.400 -0.092 0.000 2.340 108 D HA 0.074 4.715 4.640 0.001 0.000 0.217 108 D C 0.432 176.690 176.300 -0.069 0.000 1.081 108 D CA 0.204 54.164 54.000 -0.066 0.000 0.842 108 D CB -0.115 40.671 40.800 -0.023 0.000 0.934 108 D HN 0.248 nan 8.370 nan 0.000 0.511 109 T N 1.753 116.242 114.554 -0.109 0.000 2.902 109 T HA 0.084 4.435 4.350 0.001 0.000 0.301 109 T C 0.885 175.565 174.700 -0.033 0.000 1.012 109 T CA -0.046 62.032 62.100 -0.037 0.000 1.151 109 T CB 0.995 69.877 68.868 0.023 0.000 0.946 109 T HN -0.037 nan 8.240 nan 0.000 0.542 110 R N 1.945 122.452 120.500 0.012 0.000 2.539 110 R HA 0.215 4.556 4.340 0.001 0.000 0.275 110 R C 1.849 178.177 176.300 0.047 0.000 1.077 110 R CA -0.670 55.435 56.100 0.009 0.000 1.097 110 R CB 0.730 31.041 30.300 0.018 0.000 1.018 110 R HN 0.644 nan 8.270 nan 0.000 0.483 111 R N 1.525 122.028 120.500 0.005 0.000 2.115 111 R HA -0.261 4.079 4.340 0.001 0.000 0.239 111 R C 1.628 177.997 176.300 0.116 0.000 1.133 111 R CA 1.948 58.060 56.100 0.019 0.000 0.935 111 R CB 0.030 30.315 30.300 -0.026 0.000 0.853 111 R HN 0.583 nan 8.270 nan 0.000 0.433 112 Q N 0.389 120.241 119.800 0.086 0.000 2.096 112 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 112 Q C 1.752 177.831 176.000 0.131 0.000 0.982 112 Q CA 1.599 57.461 55.803 0.100 0.000 0.850 112 Q CB -0.326 28.453 28.738 0.067 0.000 0.901 112 Q HN 0.499 nan 8.270 nan 0.000 0.422 113 D N -0.398 120.077 120.400 0.124 0.000 2.117 113 D HA -0.141 4.500 4.640 0.001 0.000 0.198 113 D C 1.591 177.980 176.300 0.149 0.000 0.982 113 D CA 0.613 54.680 54.000 0.111 0.000 0.828 113 D CB -0.475 40.367 40.800 0.071 0.000 0.967 113 D HN 0.325 nan 8.370 nan 0.000 0.464 114 W N 1.472 122.772 121.300 -0.001 0.000 2.335 114 W HA -0.133 4.528 4.660 0.001 0.000 0.311 114 W C 2.058 178.599 176.519 0.036 0.000 1.213 114 W CA 1.189 58.543 57.345 0.014 0.000 1.274 114 W CB -0.272 29.183 29.460 -0.008 0.000 1.148 114 W HN -0.089 nan 8.180 nan 0.000 0.498 115 L N -0.103 121.378 121.223 0.430 0.000 2.093 115 L HA -0.195 4.146 4.340 0.001 0.000 0.208 115 L C 2.394 179.329 176.870 0.109 0.000 1.085 115 L CA 0.792 55.803 54.840 0.286 0.000 0.755 115 L CB -1.101 41.115 42.059 0.262 0.000 0.904 115 L HN 0.099 nan 8.230 nan 0.000 0.435 116 L N 0.179 121.472 121.223 0.117 0.000 2.093 116 L HA -0.117 4.224 4.340 0.001 0.000 0.208 116 L C 2.620 179.561 176.870 0.118 0.000 1.085 116 L CA 1.914 56.833 54.840 0.132 0.000 0.755 116 L CB -0.666 41.505 42.059 0.186 0.000 0.904 116 L HN 0.138 nan 8.230 nan 0.000 0.435 117 A N -0.619 122.206 122.820 0.009 0.000 1.877 117 A HA -0.153 4.168 4.320 0.001 0.000 0.216 117 A C 2.172 179.698 177.584 -0.098 0.000 1.186 117 A CA 1.783 53.773 52.037 -0.080 0.000 0.620 117 A CB -0.817 18.050 19.000 -0.221 0.000 0.822 117 A HN 0.409 nan 8.150 nan 0.000 0.443 118 L N -0.350 120.746 121.223 -0.213 0.000 2.093 118 L HA -0.156 4.184 4.340 0.001 0.000 0.208 118 L C 2.506 179.378 176.870 0.003 0.000 1.085 118 L CA 2.239 56.962 54.840 -0.194 0.000 0.755 118 L CB -1.214 40.622 42.059 -0.372 0.000 0.904 118 L HN 0.692 nan 8.230 nan 0.000 0.435 119 E N -0.224 120.009 120.200 0.055 0.000 2.031 119 E HA -0.174 4.177 4.350 0.001 0.000 0.193 119 E C 2.199 178.913 176.600 0.191 0.000 0.994 119 E CA 1.490 57.978 56.400 0.146 0.000 0.800 119 E CB 0.229 29.994 29.700 0.109 0.000 0.752 119 E HN 0.219 nan 8.360 nan 0.000 0.447 120 V N 0.438 120.448 119.914 0.160 0.000 2.379 120 V HA -0.159 3.962 4.120 0.001 0.000 0.245 120 V C 2.291 178.487 176.094 0.170 0.000 1.044 120 V CA 1.847 64.247 62.300 0.166 0.000 1.036 120 V CB -0.128 31.817 31.823 0.205 0.000 0.664 120 V HN 0.223 nan 8.190 nan 0.000 0.453 121 S N -0.511 115.274 115.700 0.141 0.000 2.446 121 S HA 0.178 4.648 4.470 0.001 0.000 0.225 121 S C 1.812 176.504 174.600 0.152 0.000 1.016 121 S CA 1.057 59.339 58.200 0.137 0.000 0.943 121 S CB 0.204 63.439 63.200 0.058 0.000 0.786 121 S HN 0.627 nan 8.310 nan 0.000 0.508 122 A N -0.149 122.733 122.820 0.103 0.000 2.016 122 A HA 0.311 4.631 4.320 0.001 0.000 0.202 122 A C 1.680 179.302 177.584 0.063 0.000 1.632 122 A CA 0.036 52.112 52.037 0.065 0.000 0.891 122 A CB -1.027 17.994 19.000 0.034 0.000 1.103 122 A HN 0.371 nan 8.150 nan 0.000 0.547 123 Y N 2.772 123.080 120.300 0.013 0.000 2.256 123 Y HA -0.253 4.298 4.550 0.001 0.000 0.288 123 Y C 2.730 178.647 175.900 0.028 0.000 1.155 123 Y CA 1.868 59.975 58.100 0.012 0.000 1.203 123 Y CB -0.308 38.164 38.460 0.020 0.000 0.980 123 Y HN 0.415 nan 8.280 nan 0.000 0.530 124 S N -0.260 115.426 115.700 -0.023 0.000 2.402 124 S HA -0.254 4.217 4.470 0.001 0.000 0.233 124 S C 1.981 176.517 174.600 -0.106 0.000 1.030 124 S CA 1.408 59.599 58.200 -0.015 0.000 1.003 124 S CB -1.148 62.186 63.200 0.225 0.000 0.813 124 S HN 0.466 nan 8.310 nan 0.000 0.477 125 L N 1.827 122.897 121.223 -0.255 0.000 2.046 125 L HA 0.036 4.377 4.340 0.001 0.000 0.208 125 L C 2.458 179.147 176.870 -0.302 0.000 1.077 125 L CA 1.404 55.963 54.840 -0.468 0.000 0.747 125 L CB -0.771 40.935 42.059 -0.588 0.000 0.896 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 V N 0.088 119.788 119.914 -0.358 0.000 2.295 126 V HA -0.280 3.841 4.120 0.001 0.000 0.246 126 V C 2.818 178.663 176.094 -0.414 0.000 1.049 126 V CA 1.647 63.732 62.300 -0.359 0.000 1.024 126 V CB -1.446 30.141 31.823 -0.392 0.000 0.648 126 V HN 0.600 nan 8.190 nan 0.000 0.447 127 A N 0.580 123.017 122.820 -0.638 0.000 1.883 127 A HA -0.185 4.136 4.320 0.001 0.000 0.217 127 A C 2.389 179.823 177.584 -0.250 0.000 1.186 127 A CA 2.592 54.377 52.037 -0.419 0.000 0.624 127 A CB -0.803 17.982 19.000 -0.358 0.000 0.822 127 A HN 0.673 nan 8.150 nan 0.000 0.444 128 V N -2.903 116.910 119.914 -0.168 0.000 2.591 128 V HA 0.138 4.259 4.120 0.001 0.000 0.249 128 V C 2.494 178.449 176.094 -0.233 0.000 1.053 128 V CA 1.473 63.706 62.300 -0.112 0.000 1.068 128 V CB -1.275 30.664 31.823 0.192 0.000 0.689 128 V HN 0.505 nan 8.190 nan 0.000 0.462 129 A N 0.690 123.408 122.820 -0.171 0.000 1.902 129 A HA -0.175 4.145 4.320 0.001 0.000 0.217 129 A C 2.513 179.979 177.584 -0.197 0.000 1.181 129 A CA 2.013 53.963 52.037 -0.146 0.000 0.623 129 A CB -0.692 18.238 19.000 -0.117 0.000 0.818 129 A HN 0.552 nan 8.150 nan 0.000 0.443 130 R N -0.453 119.914 120.500 -0.222 0.000 2.081 130 R HA -0.087 4.254 4.340 0.001 0.000 0.235 130 R C 2.292 178.418 176.300 -0.289 0.000 1.131 130 R CA 1.499 57.477 56.100 -0.203 0.000 0.960 130 R CB -0.180 30.023 30.300 -0.160 0.000 0.856 130 R HN 0.528 nan 8.270 nan 0.000 0.436 131 R N -0.609 119.595 120.500 -0.493 0.000 2.153 131 R HA 0.038 4.378 4.340 0.001 0.000 0.218 131 R C 2.100 177.921 176.300 -0.798 0.000 1.072 131 R CA 0.961 56.616 56.100 -0.742 0.000 0.990 131 R CB -0.012 29.567 30.300 -1.202 0.000 0.889 131 R HN 0.190 nan 8.270 nan 0.000 0.452 132 A N 1.049 123.467 122.820 -0.671 0.000 2.016 132 A HA -0.130 4.191 4.320 0.001 0.000 0.217 132 A C 1.949 179.474 177.584 -0.098 0.000 1.162 132 A CA 0.791 52.704 52.037 -0.207 0.000 0.662 132 A CB -0.220 18.796 19.000 0.027 0.000 0.812 132 A HN 0.354 nan 8.150 nan 0.000 0.450 133 E N 0.364 120.483 120.200 -0.135 0.000 2.086 133 E HA -0.224 4.126 4.350 0.001 0.000 0.205 133 E C -0.763 175.801 176.600 -0.061 0.000 1.027 133 E CA 2.082 58.432 56.400 -0.084 0.000 0.830 133 E CB -0.731 28.913 29.700 -0.093 0.000 0.751 133 E HN 0.457 nan 8.360 nan 0.000 0.456 134 P HA -0.119 nan 4.420 nan 0.000 0.218 134 P C 1.161 178.450 177.300 -0.018 0.000 1.149 134 P CA 1.120 64.194 63.100 -0.043 0.000 0.817 134 P CB -0.001 31.669 31.700 -0.049 0.000 0.785 135 L N -1.948 119.275 121.223 0.000 0.000 2.209 135 L HA 0.034 4.374 4.340 0.001 0.000 0.207 135 L C 1.099 177.980 176.870 0.019 0.000 1.094 135 L CA 0.071 54.930 54.840 0.033 0.000 0.790 135 L CB -0.708 41.410 42.059 0.099 0.000 0.932 135 L HN -0.053 nan 8.230 nan 0.000 0.447 136 L N 1.346 122.575 121.223 0.010 0.000 2.513 136 L HA 0.015 4.356 4.340 0.001 0.000 0.272 136 L C 0.517 177.371 176.870 -0.026 0.000 1.187 136 L CA 0.245 55.080 54.840 -0.007 0.000 0.895 136 L CB 0.165 42.223 42.059 -0.001 0.000 1.147 136 L HN 0.176 nan 8.230 nan 0.000 0.483 137 R N 1.944 122.415 120.500 -0.048 0.000 2.546 137 R HA 0.220 4.561 4.340 0.001 0.000 0.266 137 R C -0.154 176.120 176.300 -0.043 0.000 1.086 137 R CA -0.824 55.246 56.100 -0.050 0.000 1.160 137 R CB 0.557 30.814 30.300 -0.072 0.000 1.138 137 R HN 0.601 nan 8.270 nan 0.000 0.567 138 E N 0.069 120.248 120.200 -0.034 0.000 2.413 138 E HA 0.145 4.496 4.350 0.001 0.000 0.263 138 E C 0.365 176.953 176.600 -0.020 0.000 1.015 138 E CA 0.253 56.638 56.400 -0.024 0.000 0.916 138 E CB 0.373 30.060 29.700 -0.021 0.000 0.947 138 E HN 0.750 nan 8.360 nan 0.000 0.440 139 G N 2.159 110.956 108.800 -0.004 0.000 2.176 139 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 139 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 139 G C 0.554 175.486 174.900 0.053 0.000 0.979 139 G CA -0.182 44.929 45.100 0.018 0.000 0.641 139 G HN 0.973 nan 8.290 nan 0.000 0.530 140 G N -0.273 108.540 108.800 0.020 0.000 2.636 140 G HA2 0.680 4.641 3.960 0.001 0.000 0.246 140 G HA3 0.680 4.641 3.960 0.001 0.000 0.246 140 G C 0.426 175.390 174.900 0.107 0.000 1.216 140 G CA 0.362 45.486 45.100 0.041 0.000 0.854 140 G HN 1.517 nan 8.290 nan 0.000 0.572 141 G N -1.270 107.640 108.800 0.183 0.000 2.646 141 G HA2 0.539 4.500 3.960 0.001 0.000 0.291 141 G HA3 0.539 4.500 3.960 0.001 0.000 0.291 141 G C -1.430 173.551 174.900 0.136 0.000 1.445 141 G CA -0.797 44.383 45.100 0.134 0.000 0.814 141 G HN 0.663 nan 8.290 nan 0.000 0.495 142 I N 0.535 121.151 120.570 0.077 0.000 2.498 142 I HA 0.575 4.746 4.170 0.001 0.000 0.290 142 I C -0.742 175.404 176.117 0.049 0.000 1.032 142 I CA -1.209 60.135 61.300 0.074 0.000 1.073 142 I CB 2.123 40.151 38.000 0.047 0.000 1.251 142 I HN 0.348 nan 8.210 nan 0.000 0.426 143 V N 5.280 125.231 119.914 0.063 0.000 2.735 143 V HA 0.680 4.800 4.120 0.001 0.000 0.310 143 V C -0.598 175.548 176.094 0.087 0.000 1.061 143 V CA 0.031 62.360 62.300 0.047 0.000 0.913 143 V CB 2.383 34.218 31.823 0.020 0.000 1.005 143 V HN 0.859 nan 8.190 nan 0.000 0.428 144 T N 5.723 120.325 114.554 0.080 0.000 2.907 144 T HA 0.696 5.047 4.350 0.001 0.000 0.290 144 T C -1.181 173.583 174.700 0.106 0.000 1.066 144 T CA -0.553 61.633 62.100 0.143 0.000 1.012 144 T CB 1.453 70.394 68.868 0.122 0.000 1.184 144 T HN 0.604 nan 8.240 nan 0.000 0.522 145 L N 2.019 123.324 121.223 0.137 0.000 2.325 145 L HA 0.725 5.066 4.340 0.001 0.000 0.278 145 L C 0.360 177.293 176.870 0.105 0.000 1.023 145 L CA -0.634 54.263 54.840 0.095 0.000 0.811 145 L CB 2.015 44.129 42.059 0.092 0.000 1.249 145 L HN 0.679 nan 8.230 nan 0.000 0.431 146 T N 0.357 114.956 114.554 0.076 0.000 2.696 146 T HA 0.584 4.935 4.350 0.001 0.000 0.291 146 T C -2.029 172.764 174.700 0.155 0.000 1.095 146 T CA -0.330 61.831 62.100 0.102 0.000 1.026 146 T CB 1.549 70.436 68.868 0.031 0.000 1.390 146 T HN 0.396 nan 8.240 nan 0.000 0.513 147 Y N 0.645 120.940 120.300 -0.008 0.000 2.562 147 Y HA 0.414 4.965 4.550 0.001 0.000 0.345 147 Y C 0.407 176.333 175.900 0.043 0.000 1.045 147 Y CA -1.674 56.416 58.100 -0.015 0.000 1.028 147 Y CB 1.235 39.623 38.460 -0.120 0.000 1.297 147 Y HN 0.774 nan 8.280 nan 0.000 0.463 148 Y N 2.389 122.293 120.300 -0.661 0.000 2.639 148 Y HA 0.152 4.703 4.550 0.002 0.000 0.297 148 Y C 1.469 177.167 175.900 -0.337 0.000 1.151 148 Y CA 0.877 58.781 58.100 -0.326 0.000 1.335 148 Y CB -0.285 38.126 38.460 -0.082 0.000 0.994 148 Y HN 0.568 nan 8.280 nan 0.000 0.548 149 A N 0.998 123.327 122.820 -0.819 0.000 2.125 149 A HA -0.175 4.146 4.320 0.001 0.000 0.219 149 A C 2.392 179.841 177.584 -0.226 0.000 1.156 149 A CA 1.436 53.127 52.037 -0.577 0.000 0.671 149 A CB -1.019 17.745 19.000 -0.394 0.000 0.794 149 A HN 0.690 nan 8.150 nan 0.000 0.459 150 S N -0.193 115.439 115.700 -0.115 0.000 2.423 150 S HA -0.148 4.323 4.470 0.001 0.000 0.231 150 S C 1.430 176.006 174.600 -0.040 0.000 1.014 150 S CA 1.392 59.580 58.200 -0.020 0.000 0.965 150 S CB -0.245 62.972 63.200 0.028 0.000 0.785 150 S HN 0.730 nan 8.310 nan 0.000 0.495 151 E N 0.042 120.200 120.200 -0.070 0.000 2.372 151 E HA 0.223 4.574 4.350 0.001 0.000 0.201 151 E C -0.180 176.366 176.600 -0.090 0.000 0.938 151 E CA 0.181 56.559 56.400 -0.036 0.000 0.944 151 E CB 0.379 30.104 29.700 0.042 0.000 0.937 151 E HN 0.233 nan 8.360 nan 0.000 0.495 152 K N 1.299 121.566 120.400 -0.222 0.000 2.318 152 K HA 0.371 4.692 4.320 0.001 0.000 0.249 152 K C -0.575 175.862 176.600 -0.272 0.000 0.942 152 K CA -0.900 55.247 56.287 -0.233 0.000 0.808 152 K CB 2.703 35.043 32.500 -0.267 0.000 1.189 152 K HN -0.178 nan 8.250 nan 0.000 0.428 153 V N 2.406 122.232 119.914 -0.147 0.000 2.446 153 V HA 0.079 4.199 4.120 0.001 0.000 0.276 153 V C 0.019 176.061 176.094 -0.088 0.000 1.030 153 V CA -0.414 61.827 62.300 -0.098 0.000 1.033 153 V CB 0.674 32.476 31.823 -0.034 0.000 0.993 153 V HN 0.329 nan 8.190 nan 0.000 0.477 154 V N 8.377 128.248 119.914 -0.072 0.000 2.304 154 V HA 0.307 4.428 4.120 0.001 0.000 0.278 154 V C -2.132 174.024 176.094 0.103 0.000 1.018 154 V CA -1.864 60.447 62.300 0.018 0.000 0.814 154 V CB 1.443 33.274 31.823 0.013 0.000 1.021 154 V HN 0.749 nan 8.190 nan 0.000 0.440 155 P HA 0.122 nan 4.420 nan 0.000 0.265 155 P C 0.495 177.876 177.300 0.135 0.000 1.187 155 P CA 0.232 63.396 63.100 0.106 0.000 0.766 155 P CB 0.242 31.996 31.700 0.090 0.000 0.820 156 K N -0.271 120.205 120.400 0.127 0.000 3.609 156 K HA -0.291 4.029 4.320 0.001 0.000 0.277 156 K C 0.995 177.679 176.600 0.139 0.000 1.196 156 K CA 0.925 57.282 56.287 0.117 0.000 1.022 156 K CB -1.936 30.625 32.500 0.101 0.000 1.292 156 K HN 0.393 nan 8.250 nan 0.000 0.484 157 Y N 1.992 122.316 120.300 0.039 0.000 2.395 157 Y HA -0.100 4.450 4.550 0.001 0.000 0.293 157 Y C 1.274 177.180 175.900 0.010 0.000 1.123 157 Y CA 1.417 59.533 58.100 0.027 0.000 1.227 157 Y CB 0.131 38.633 38.460 0.071 0.000 1.012 157 Y HN 0.184 nan 8.280 nan 0.000 0.552 158 N N -0.534 118.220 118.700 0.089 0.000 1.111 158 N HA -0.349 4.392 4.740 0.001 0.000 0.131 158 N C 0.499 175.997 175.510 -0.020 0.000 0.608 158 N CA 1.323 54.419 53.050 0.076 0.000 0.899 158 N CB -1.560 37.029 38.487 0.170 0.000 1.303 158 N HN 0.224 nan 8.380 nan 0.000 0.543 162 I N 1.794 122.327 120.570 -0.062 0.000 2.315 162 I HA -0.054 4.117 4.170 0.001 0.000 0.248 162 I C 2.802 178.883 176.117 -0.060 0.000 1.117 162 I CA 1.797 63.060 61.300 -0.061 0.000 1.404 162 I CB -0.485 37.491 38.000 -0.041 0.000 1.071 162 I HN 0.438 nan 8.210 nan 0.000 0.419 163 A N 0.107 122.864 122.820 -0.105 0.000 1.902 163 A HA -0.182 4.138 4.320 0.001 0.000 0.217 163 A C 2.266 179.852 177.584 0.004 0.000 1.181 163 A CA 1.440 53.421 52.037 -0.093 0.000 0.623 163 A CB -0.388 18.545 19.000 -0.112 0.000 0.818 163 A HN 0.194 nan 8.150 nan 0.000 0.443 164 K N 0.027 120.465 120.400 0.063 0.000 2.148 164 K HA 0.020 4.341 4.320 0.001 0.000 0.204 164 K C 2.179 178.818 176.600 0.064 0.000 1.050 164 K CA 1.231 57.577 56.287 0.099 0.000 0.942 164 K CB -0.821 31.789 32.500 0.183 0.000 0.724 164 K HN 0.462 nan 8.250 nan 0.000 0.446 165 A N 1.440 124.289 122.820 0.049 0.000 1.902 165 A HA -0.064 4.257 4.320 0.001 0.000 0.217 165 A C 2.405 180.016 177.584 0.044 0.000 1.181 165 A CA 1.978 54.041 52.037 0.043 0.000 0.623 165 A CB -0.548 18.473 19.000 0.036 0.000 0.818 165 A HN 0.280 nan 8.150 nan 0.000 0.443 166 A N -0.686 122.153 122.820 0.032 0.000 1.930 166 A HA 0.032 4.353 4.320 0.001 0.000 0.217 166 A C 2.115 179.717 177.584 0.030 0.000 1.175 166 A CA 1.610 53.664 52.037 0.030 0.000 0.627 166 A CB -0.534 18.473 19.000 0.013 0.000 0.815 166 A HN 0.615 nan 8.150 nan 0.000 0.443 167 L N 0.069 121.310 121.223 0.029 0.000 2.005 167 L HA -0.131 4.210 4.340 0.001 0.000 0.207 167 L C 2.194 179.080 176.870 0.026 0.000 1.072 167 L CA 2.426 57.278 54.840 0.020 0.000 0.744 167 L CB -0.638 41.445 42.059 0.039 0.000 0.895 167 L HN 0.504 nan 8.230 nan 0.000 0.433 168 E N -0.524 119.700 120.200 0.040 0.000 2.077 168 E HA -0.222 4.129 4.350 0.001 0.000 0.193 168 E C 2.149 178.792 176.600 0.072 0.000 0.989 168 E CA 1.139 57.566 56.400 0.046 0.000 0.800 168 E CB -0.312 29.415 29.700 0.044 0.000 0.746 168 E HN 0.658 nan 8.360 nan 0.000 0.452 169 A N 0.736 123.607 122.820 0.085 0.000 1.930 169 A HA -0.156 4.165 4.320 0.001 0.000 0.217 169 A C 2.304 179.998 177.584 0.184 0.000 1.175 169 A CA 1.474 53.594 52.037 0.138 0.000 0.627 169 A CB -0.320 18.741 19.000 0.103 0.000 0.815 169 A HN 0.103 nan 8.150 nan 0.000 0.443 170 S N -0.483 115.278 115.700 0.102 0.000 2.383 170 S HA -0.109 4.362 4.470 0.001 0.000 0.227 170 S C 1.865 176.528 174.600 0.105 0.000 1.026 170 S CA 1.252 59.508 58.200 0.093 0.000 0.981 170 S CB -0.379 62.832 63.200 0.018 0.000 0.818 170 S HN 0.341 nan 8.310 nan 0.000 0.472 171 V N 2.087 122.041 119.914 0.067 0.000 2.332 171 V HA -0.213 3.908 4.120 0.001 0.000 0.248 171 V C 2.483 178.622 176.094 0.074 0.000 1.055 171 V CA 1.722 64.050 62.300 0.047 0.000 1.038 171 V CB -0.562 31.278 31.823 0.028 0.000 0.651 171 V HN 0.401 nan 8.190 nan 0.000 0.450 172 R N -1.457 119.102 120.500 0.099 0.000 2.073 172 R HA -0.153 4.188 4.340 0.001 0.000 0.234 172 R C 2.313 178.637 176.300 0.040 0.000 1.134 172 R CA 1.924 58.057 56.100 0.055 0.000 0.952 172 R CB -0.470 29.852 30.300 0.036 0.000 0.850 172 R HN 0.518 nan 8.270 nan 0.000 0.433 173 Y N 0.862 121.204 120.300 0.068 0.000 2.242 173 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 173 Y C 2.208 178.196 175.900 0.147 0.000 1.137 173 Y CA 1.015 59.191 58.100 0.126 0.000 1.181 173 Y CB -0.064 38.451 38.460 0.093 0.000 0.989 173 Y HN -0.007 nan 8.280 nan 0.000 0.527 174 L N -1.235 120.106 121.223 0.197 0.000 2.156 174 L HA -0.175 4.166 4.340 0.001 0.000 0.208 174 L C 2.637 179.541 176.870 0.058 0.000 1.095 174 L CA 0.855 55.753 54.840 0.096 0.000 0.770 174 L CB -0.713 41.370 42.059 0.040 0.000 0.914 174 L HN 0.196 nan 8.230 nan 0.000 0.439 175 A N -0.355 122.504 122.820 0.065 0.000 1.933 175 A HA -0.286 4.035 4.320 0.001 0.000 0.218 175 A C 2.202 179.820 177.584 0.057 0.000 1.175 175 A CA 1.620 53.682 52.037 0.043 0.000 0.628 175 A CB -0.813 18.210 19.000 0.038 0.000 0.814 175 A HN 0.506 nan 8.150 nan 0.000 0.444 176 Y N 0.998 121.266 120.300 -0.054 0.000 2.200 176 Y HA -0.128 4.423 4.550 0.002 0.000 0.290 176 Y C 2.024 177.904 175.900 -0.033 0.000 1.137 176 Y CA 2.081 60.140 58.100 -0.068 0.000 1.163 176 Y CB -0.271 38.105 38.460 -0.142 0.000 0.988 176 Y HN 0.472 nan 8.280 nan 0.000 0.518 177 E N -0.153 119.907 120.200 -0.234 0.000 2.230 177 E HA -0.014 4.337 4.350 0.001 0.000 0.192 177 E C 1.790 178.278 176.600 -0.187 0.000 0.987 177 E CA 0.970 57.181 56.400 -0.315 0.000 0.841 177 E CB 0.045 29.675 29.700 -0.117 0.000 0.783 177 E HN 0.497 nan 8.360 nan 0.000 0.481 178 L N -0.267 120.893 121.223 -0.105 0.000 2.590 178 L HA 0.221 4.561 4.340 0.001 0.000 0.227 178 L C 2.280 179.111 176.870 -0.065 0.000 1.099 178 L CA 0.149 54.944 54.840 -0.075 0.000 0.872 178 L CB 0.080 42.112 42.059 -0.045 0.000 1.088 178 L HN 0.127 nan 8.230 nan 0.000 0.479 179 G N 1.688 110.448 108.800 -0.067 0.000 2.418 179 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 179 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 179 G C -0.588 174.282 174.900 -0.051 0.000 1.158 179 G CA 0.625 45.699 45.100 -0.044 0.000 0.771 179 G HN 0.287 nan 8.290 nan 0.000 0.545 180 P HA -0.063 nan 4.420 nan 0.000 0.217 180 P C 1.591 178.861 177.300 -0.050 0.000 1.148 180 P CA 1.017 64.078 63.100 -0.065 0.000 0.828 180 P CB 0.148 31.791 31.700 -0.094 0.000 0.783 181 K N -1.466 118.902 120.400 -0.053 0.000 2.476 181 K HA 0.240 4.560 4.320 0.001 0.000 0.196 181 K C 1.201 177.782 176.600 -0.031 0.000 1.025 181 K CA 0.632 56.894 56.287 -0.041 0.000 1.138 181 K CB -0.690 31.784 32.500 -0.044 0.000 0.860 181 K HN 0.206 nan 8.250 nan 0.000 0.515 182 G N 0.654 109.437 108.800 -0.028 0.000 2.132 182 G HA2 -0.225 3.736 3.960 0.001 0.000 0.234 182 G HA3 -0.225 3.736 3.960 0.001 0.000 0.234 182 G C -0.008 174.884 174.900 -0.013 0.000 0.989 182 G CA 0.112 45.200 45.100 -0.019 0.000 0.676 182 G HN 0.127 nan 8.290 nan 0.000 0.522 183 V N 1.146 121.050 119.914 -0.016 0.000 2.427 183 V HA 0.590 4.711 4.120 0.001 0.000 0.286 183 V C 0.814 176.906 176.094 -0.002 0.000 1.034 183 V CA -0.724 61.574 62.300 -0.004 0.000 0.893 183 V CB 1.475 33.294 31.823 -0.008 0.000 0.982 183 V HN 0.380 nan 8.190 nan 0.000 0.452 184 R N 2.908 123.413 120.500 0.007 0.000 2.540 184 R HA 0.802 5.143 4.340 0.001 0.000 0.287 184 R C -1.406 174.898 176.300 0.008 0.000 0.980 184 R CA -0.668 55.433 56.100 0.001 0.000 0.966 184 R CB 2.057 32.349 30.300 -0.013 0.000 1.106 184 R HN 0.501 nan 8.270 nan 0.000 0.480 185 V N 2.939 122.856 119.914 0.005 0.000 2.569 185 V HA 0.406 4.527 4.120 0.001 0.000 0.301 185 V C -0.622 175.477 176.094 0.008 0.000 1.044 185 V CA -0.914 61.391 62.300 0.009 0.000 0.874 185 V CB 1.729 33.558 31.823 0.010 0.000 1.002 185 V HN 0.802 nan 8.190 nan 0.000 0.424 186 N N 2.057 120.761 118.700 0.006 0.000 2.525 186 N HA 0.835 5.575 4.740 0.001 0.000 0.270 186 N C -0.862 174.653 175.510 0.008 0.000 1.321 186 N CA -0.451 52.603 53.050 0.007 0.000 0.797 186 N CB 2.829 41.316 38.487 0.001 0.000 1.529 186 N HN 0.781 nan 8.380 nan 0.000 0.491 187 A N 0.737 123.558 122.820 0.001 0.000 2.374 187 A HA 0.767 5.087 4.320 0.001 0.000 0.317 187 A C -0.717 176.846 177.584 -0.034 0.000 1.094 187 A CA -0.575 51.457 52.037 -0.008 0.000 0.765 187 A CB 0.837 19.828 19.000 -0.016 0.000 1.268 187 A HN 0.585 nan 8.150 nan 0.000 0.438 188 I N 1.530 122.080 120.570 -0.033 0.000 2.362 188 I HA 0.281 4.452 4.170 0.001 0.000 0.289 188 I C 0.336 176.385 176.117 -0.114 0.000 0.994 188 I CA -0.245 61.021 61.300 -0.057 0.000 1.158 188 I CB 1.953 39.952 38.000 -0.003 0.000 1.315 188 I HN 0.534 nan 8.210 nan 0.000 0.451 189 S N 5.869 121.400 115.700 -0.281 0.000 2.415 189 S HA 0.665 5.135 4.470 0.001 0.000 0.313 189 S C -0.103 174.385 174.600 -0.186 0.000 1.067 189 S CA -0.514 57.461 58.200 -0.374 0.000 1.099 189 S CB 0.275 62.821 63.200 -1.090 0.000 0.991 189 S HN 0.654 nan 8.310 nan 0.000 0.491 190 A N 4.018 126.840 122.820 0.004 0.000 2.303 190 A HA 0.817 5.138 4.320 0.001 0.000 0.317 190 A C 0.766 178.454 177.584 0.174 0.000 1.149 190 A CA -0.378 51.703 52.037 0.072 0.000 0.822 190 A CB 0.631 19.672 19.000 0.069 0.000 1.131 190 A HN 0.878 nan 8.150 nan 0.000 0.493 191 G N 0.485 109.361 108.800 0.126 0.000 2.563 191 G HA2 0.541 4.501 3.960 0.001 0.000 0.283 191 G HA3 0.541 4.501 3.960 0.001 0.000 0.283 191 G C -2.693 172.268 174.900 0.101 0.000 1.309 191 G CA -1.334 43.845 45.100 0.132 0.000 1.022 191 G HN 0.544 nan 8.290 nan 0.000 0.501 192 P HA 0.351 nan 4.420 nan 0.000 0.270 192 P C -0.399 176.987 177.300 0.143 0.000 1.223 192 P CA -0.305 62.848 63.100 0.087 0.000 0.785 192 P CB 1.206 32.989 31.700 0.139 0.000 0.923 209 D N 0.956 121.415 120.400 0.097 0.000 2.277 209 D HA 0.017 4.657 4.640 0.001 0.000 0.208 209 D C 1.675 177.968 176.300 -0.012 0.000 0.962 209 D CA 0.703 54.716 54.000 0.021 0.000 0.865 209 D CB 0.058 40.913 40.800 0.092 0.000 0.939 209 D HN 0.400 nan 8.370 nan 0.000 0.510 210 R N 0.593 121.100 120.500 0.011 0.000 2.090 210 R HA -0.042 4.298 4.340 0.001 0.000 0.228 210 R C 2.399 178.708 176.300 0.015 0.000 1.110 210 R CA 0.442 56.561 56.100 0.032 0.000 0.973 210 R CB -0.061 30.277 30.300 0.064 0.000 0.869 210 R HN 0.019 nan 8.270 nan 0.000 0.440 211 V N 0.914 120.764 119.914 -0.106 0.000 2.295 211 V HA -0.256 3.864 4.120 0.001 0.000 0.246 211 V C 2.449 178.492 176.094 -0.084 0.000 1.049 211 V CA 2.024 64.193 62.300 -0.218 0.000 1.024 211 V CB -0.718 30.841 31.823 -0.440 0.000 0.648 211 V HN 0.396 nan 8.190 nan 0.000 0.447 212 A N -0.718 122.014 122.820 -0.147 0.000 1.908 212 A HA -0.297 4.024 4.320 0.001 0.000 0.218 212 A C 2.170 179.736 177.584 -0.030 0.000 1.181 212 A CA 2.033 54.006 52.037 -0.107 0.000 0.627 212 A CB -0.470 18.445 19.000 -0.141 0.000 0.818 212 A HN 0.660 nan 8.150 nan 0.000 0.445 213 Q N -1.347 118.449 119.800 -0.006 0.000 2.230 213 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 213 Q C 1.860 177.881 176.000 0.034 0.000 0.963 213 Q CA 1.641 57.452 55.803 0.015 0.000 0.866 213 Q CB -0.131 28.619 28.738 0.021 0.000 0.931 213 Q HN 0.649 nan 8.270 nan 0.000 0.452 214 T N 0.564 115.165 114.554 0.078 0.000 3.010 214 T HA 0.166 4.517 4.350 0.001 0.000 0.252 214 T C 0.677 175.420 174.700 0.071 0.000 1.047 214 T CA 0.362 62.516 62.100 0.090 0.000 1.140 214 T CB 0.063 69.042 68.868 0.185 0.000 0.885 214 T HN 0.261 nan 8.240 nan 0.000 0.464 215 A N 2.373 125.274 122.820 0.135 0.000 2.511 215 A HA 0.290 4.610 4.320 0.001 0.000 0.242 215 A C -1.184 176.410 177.584 0.016 0.000 1.069 215 A CA -1.001 51.093 52.037 0.094 0.000 0.763 215 A CB 0.049 19.109 19.000 0.101 0.000 1.001 215 A HN 0.113 nan 8.150 nan 0.000 0.498 216 P HA -0.175 nan 4.420 nan 0.000 0.217 216 P C 1.029 178.320 177.300 -0.014 0.000 1.151 216 P CA 1.248 64.333 63.100 -0.025 0.000 0.849 216 P CB 0.040 31.718 31.700 -0.038 0.000 0.787 217 L N -2.049 119.170 121.223 -0.006 0.000 2.599 217 L HA 0.096 4.437 4.340 0.001 0.000 0.230 217 L C 0.397 177.260 176.870 -0.011 0.000 1.141 217 L CA 0.066 54.901 54.840 -0.008 0.000 0.877 217 L CB -0.410 41.645 42.059 -0.006 0.000 1.009 217 L HN -0.056 nan 8.230 nan 0.000 0.447 218 R N 1.431 121.925 120.500 -0.009 0.000 3.416 218 R HA -0.183 4.157 4.340 0.001 0.000 0.263 218 R C -0.215 176.067 176.300 -0.029 0.000 1.053 218 R CA 0.793 56.884 56.100 -0.014 0.000 0.705 218 R CB -2.148 28.146 30.300 -0.011 0.000 1.124 218 R HN 0.700 nan 8.270 nan 0.000 0.444 219 R N -1.860 118.614 120.500 -0.043 0.000 2.728 219 R HA 0.389 4.730 4.340 0.001 0.000 0.274 219 R C -1.096 175.143 176.300 -0.103 0.000 1.032 219 R CA -1.026 55.032 56.100 -0.070 0.000 0.866 219 R CB 0.923 31.198 30.300 -0.042 0.000 1.263 219 R HN -0.100 nan 8.270 nan 0.000 0.475 220 N N 0.876 119.478 118.700 -0.163 0.000 2.493 220 N HA 0.345 5.086 4.740 0.001 0.000 0.275 220 N C 0.215 175.680 175.510 -0.076 0.000 1.186 220 N CA -0.392 52.543 53.050 -0.191 0.000 0.978 220 N CB 1.079 39.332 38.487 -0.390 0.000 1.184 220 N HN 0.521 nan 8.380 nan 0.000 0.487 221 I N -1.898 118.648 120.570 -0.040 0.000 3.021 221 I HA 0.360 4.531 4.170 0.001 0.000 0.303 221 I C 0.959 177.091 176.117 0.025 0.000 1.044 221 I CA -0.608 60.694 61.300 0.002 0.000 1.266 221 I CB 0.678 38.690 38.000 0.020 0.000 1.447 221 I HN 0.401 nan 8.210 nan 0.000 0.593 222 T N -0.147 114.428 114.554 0.034 0.000 2.949 222 T HA 0.313 4.664 4.350 0.001 0.000 0.287 222 T C 0.630 175.362 174.700 0.054 0.000 1.034 222 T CA -0.306 61.823 62.100 0.048 0.000 1.018 222 T CB 1.621 70.514 68.868 0.042 0.000 1.135 222 T HN 0.865 nan 8.240 nan 0.000 0.532 223 Q N 0.180 120.017 119.800 0.062 0.000 2.167 223 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 223 Q C 1.404 177.444 176.000 0.066 0.000 0.970 223 Q CA 1.351 57.195 55.803 0.069 0.000 0.855 223 Q CB -0.398 28.388 28.738 0.080 0.000 0.911 223 Q HN 0.725 nan 8.270 nan 0.000 0.438 224 E N 1.761 121.997 120.200 0.060 0.000 2.118 224 E HA -0.174 4.177 4.350 0.001 0.000 0.195 224 E C 1.699 178.323 176.600 0.040 0.000 0.992 224 E CA 1.617 58.048 56.400 0.052 0.000 0.804 224 E CB -0.029 29.698 29.700 0.045 0.000 0.741 224 E HN 0.551 nan 8.360 nan 0.000 0.458 225 E N -0.177 120.045 120.200 0.037 0.000 2.150 225 E HA -0.121 4.230 4.350 0.001 0.000 0.193 225 E C 1.935 178.555 176.600 0.034 0.000 0.985 225 E CA 0.967 57.384 56.400 0.029 0.000 0.814 225 E CB 0.100 29.815 29.700 0.025 0.000 0.752 225 E HN 0.092 nan 8.360 nan 0.000 0.466 226 V N 0.547 120.487 119.914 0.042 0.000 2.379 226 V HA -0.124 3.997 4.120 0.001 0.000 0.245 226 V C 2.337 178.456 176.094 0.043 0.000 1.044 226 V CA 1.817 64.144 62.300 0.045 0.000 1.036 226 V CB -0.773 31.080 31.823 0.051 0.000 0.664 226 V HN 0.382 nan 8.190 nan 0.000 0.453 227 G N 0.029 108.855 108.800 0.043 0.000 2.442 227 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 227 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 227 G C 1.397 176.313 174.900 0.028 0.000 1.141 227 G CA 1.223 46.342 45.100 0.032 0.000 0.763 227 G HN 0.609 nan 8.290 nan 0.000 0.554 228 N N -0.330 118.390 118.700 0.034 0.000 2.188 228 N HA -0.065 4.675 4.740 0.001 0.000 0.184 228 N C 2.003 177.557 175.510 0.073 0.000 1.018 228 N CA 0.694 53.767 53.050 0.039 0.000 0.858 228 N CB -0.112 38.389 38.487 0.023 0.000 0.989 228 N HN 0.231 nan 8.380 nan 0.000 0.426 229 L N 0.888 122.153 121.223 0.070 0.000 2.093 229 L HA 0.069 4.410 4.340 0.001 0.000 0.208 229 L C 2.078 179.023 176.870 0.126 0.000 1.085 229 L CA 1.515 56.428 54.840 0.120 0.000 0.755 229 L CB -1.030 41.080 42.059 0.084 0.000 0.904 229 L HN 0.084 nan 8.230 nan 0.000 0.435 230 G N -0.357 108.478 108.800 0.058 0.000 2.418 230 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 230 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 230 G C 1.558 176.434 174.900 -0.039 0.000 1.158 230 G CA 0.927 46.033 45.100 0.010 0.000 0.771 230 G HN 0.430 nan 8.290 nan 0.000 0.545 231 L N -0.194 121.018 121.223 -0.018 0.000 2.017 231 L HA 0.101 4.442 4.340 0.001 0.000 0.208 231 L C 2.434 179.277 176.870 -0.043 0.000 1.073 231 L CA 1.767 56.569 54.840 -0.063 0.000 0.745 231 L CB -0.829 41.220 42.059 -0.016 0.000 0.894 231 L HN 0.203 nan 8.230 nan 0.000 0.432 232 F N 0.082 119.986 119.950 -0.078 0.000 2.069 232 F HA -0.251 4.277 4.527 0.001 0.000 0.298 232 F C 2.099 177.859 175.800 -0.067 0.000 1.113 232 F CA 2.103 60.068 58.000 -0.059 0.000 1.214 232 F CB -0.646 38.334 39.000 -0.032 0.000 0.978 232 F HN 0.084 nan 8.300 nan 0.000 0.474 233 L N -0.196 120.869 121.223 -0.264 0.000 2.079 233 L HA -0.257 4.084 4.340 0.001 0.000 0.210 233 L C 2.500 179.177 176.870 -0.320 0.000 1.081 233 L CA 1.297 55.931 54.840 -0.342 0.000 0.752 233 L CB -0.708 41.292 42.059 -0.098 0.000 0.896 233 L HN 0.276 nan 8.230 nan 0.000 0.433 234 L N -0.908 120.128 121.223 -0.311 0.000 2.179 234 L HA -0.019 4.322 4.340 0.001 0.000 0.208 234 L C 1.687 178.304 176.870 -0.422 0.000 1.096 234 L CA 0.003 54.584 54.840 -0.431 0.000 0.779 234 L CB -0.305 41.317 42.059 -0.729 0.000 0.922 234 L HN 0.308 nan 8.230 nan 0.000 0.443 235 S N 0.207 115.700 115.700 -0.344 0.000 2.589 235 S HA 0.109 4.580 4.470 0.001 0.000 0.265 235 S C -1.452 173.057 174.600 -0.151 0.000 1.342 235 S CA -1.057 57.028 58.200 -0.192 0.000 1.005 235 S CB 0.356 63.483 63.200 -0.120 0.000 0.909 235 S HN 0.000 nan 8.310 nan 0.000 0.555 236 P HA 0.008 nan 4.420 nan 0.000 0.234 236 P C 1.281 178.538 177.300 -0.071 0.000 1.167 236 P CA 0.550 63.623 63.100 -0.044 0.000 0.763 236 P CB -0.114 31.587 31.700 0.001 0.000 0.835 237 L N -0.488 120.681 121.223 -0.090 0.000 2.201 237 L HA -0.051 4.290 4.340 0.001 0.000 0.212 237 L C 2.117 178.893 176.870 -0.156 0.000 1.105 237 L CA 1.289 56.113 54.840 -0.026 0.000 0.775 237 L CB -0.705 41.444 42.059 0.149 0.000 0.913 237 L HN -0.042 nan 8.230 nan 0.000 0.440 238 A N -0.773 121.755 122.820 -0.487 0.000 2.577 238 A HA 0.113 4.434 4.320 0.001 0.000 0.280 238 A C 1.958 179.400 177.584 -0.236 0.000 1.331 238 A CA 0.397 52.102 52.037 -0.553 0.000 0.935 238 A CB -0.314 18.056 19.000 -1.050 0.000 1.082 238 A HN 0.383 nan 8.150 nan 0.000 0.525 239 S N -1.102 114.517 115.700 -0.135 0.000 2.462 239 S HA -0.085 4.386 4.470 0.001 0.000 0.243 239 S C 1.503 176.077 174.600 -0.042 0.000 1.003 239 S CA 1.378 59.536 58.200 -0.070 0.000 0.970 239 S CB -0.384 62.794 63.200 -0.037 0.000 0.762 239 S HN 0.710 nan 8.310 nan 0.000 0.510 240 G N 0.300 109.081 108.800 -0.031 0.000 3.233 240 G HA2 0.469 4.430 3.960 0.001 0.000 0.234 240 G HA3 0.469 4.430 3.960 0.001 0.000 0.234 240 G C 0.161 175.059 174.900 -0.003 0.000 1.137 240 G CA -0.463 44.633 45.100 -0.007 0.000 0.763 240 G HN 0.533 nan 8.290 nan 0.000 0.549 241 I N 0.986 121.541 120.570 -0.025 0.000 2.362 241 I HA 0.491 4.661 4.170 0.001 0.000 0.289 241 I C -0.340 175.766 176.117 -0.019 0.000 0.994 241 I CA -0.364 60.929 61.300 -0.011 0.000 1.158 241 I CB 2.249 40.244 38.000 -0.008 0.000 1.315 241 I HN -0.111 nan 8.210 nan 0.000 0.451 242 T N 3.221 117.776 114.554 0.001 0.000 2.885 242 T HA 0.535 4.886 4.350 0.001 0.000 0.322 242 T C 0.369 175.077 174.700 0.014 0.000 1.387 242 T CA 0.320 62.422 62.100 0.003 0.000 1.041 242 T CB 1.533 70.401 68.868 0.001 0.000 1.287 242 T HN 0.979 nan 8.240 nan 0.000 0.491 243 G N 2.285 111.095 108.800 0.016 0.000 2.155 243 G HA2 -0.159 3.802 3.960 0.001 0.000 0.257 243 G HA3 -0.159 3.802 3.960 0.001 0.000 0.257 243 G C -0.075 174.840 174.900 0.026 0.000 0.983 243 G CA 0.451 45.563 45.100 0.021 0.000 0.676 243 G HN 0.712 nan 8.290 nan 0.000 0.528 244 E N -0.615 119.602 120.200 0.028 0.000 2.248 244 E HA 0.564 4.914 4.350 0.001 0.000 0.272 244 E C -0.152 176.466 176.600 0.029 0.000 1.008 244 E CA -0.619 55.805 56.400 0.039 0.000 0.856 244 E CB 2.141 31.872 29.700 0.052 0.000 1.120 244 E HN 0.137 nan 8.360 nan 0.000 0.397 245 V N 2.806 122.741 119.914 0.036 0.000 2.304 245 V HA 0.182 4.303 4.120 0.001 0.000 0.278 245 V C -0.169 175.923 176.094 -0.003 0.000 1.018 245 V CA -0.707 61.580 62.300 -0.022 0.000 0.814 245 V CB 1.420 33.226 31.823 -0.029 0.000 1.021 245 V HN 0.331 nan 8.190 nan 0.000 0.440 246 V N 5.507 125.405 119.914 -0.026 0.000 2.407 246 V HA 0.404 4.525 4.120 0.001 0.000 0.278 246 V C -0.542 175.522 176.094 -0.049 0.000 1.037 246 V CA -0.721 61.606 62.300 0.045 0.000 0.900 246 V CB 1.188 33.061 31.823 0.083 0.000 0.983 246 V HN 0.674 nan 8.190 nan 0.000 0.459 247 Y N 3.245 123.510 120.300 -0.059 0.000 2.316 247 Y HA 0.478 5.028 4.550 0.001 0.000 0.331 247 Y C 0.326 176.209 175.900 -0.027 0.000 1.083 247 Y CA -0.328 57.706 58.100 -0.110 0.000 1.206 247 Y CB 1.692 39.952 38.460 -0.332 0.000 1.195 247 Y HN 0.368 nan 8.280 nan 0.000 0.497 248 V N 5.321 125.290 119.914 0.092 0.000 2.383 248 V HA 0.372 4.493 4.120 0.001 0.000 0.264 248 V C -0.913 175.232 176.094 0.085 0.000 1.001 248 V CA -0.351 61.997 62.300 0.079 0.000 0.828 248 V CB 0.430 32.281 31.823 0.047 0.000 1.069 248 V HN 0.923 nan 8.190 nan 0.000 0.451 249 D N 4.425 124.896 120.400 0.117 0.000 2.651 249 D HA 0.282 4.922 4.640 0.001 0.000 0.280 249 D C 0.702 177.058 176.300 0.093 0.000 1.496 249 D CA 0.308 54.371 54.000 0.106 0.000 0.792 249 D CB 0.547 41.438 40.800 0.152 0.000 1.144 249 D HN 1.202 nan 8.370 nan 0.000 0.470 250 A N 0.020 122.882 122.820 0.070 0.000 2.847 250 A HA 0.056 4.377 4.320 0.001 0.000 0.263 250 A C 1.820 179.438 177.584 0.057 0.000 1.391 250 A CA 1.495 53.560 52.037 0.046 0.000 0.866 250 A CB -2.146 16.866 19.000 0.020 0.000 1.057 250 A HN 1.637 nan 8.150 nan 0.000 0.673 251 G N -3.302 105.551 108.800 0.088 0.000 2.179 251 G HA2 -0.379 3.581 3.960 0.001 0.000 0.260 251 G HA3 -0.379 3.581 3.960 0.001 0.000 0.260 251 G C 0.818 175.718 174.900 0.001 0.000 0.977 251 G CA 1.485 46.611 45.100 0.044 0.000 0.641 251 G HN 1.976 nan 8.290 nan 0.000 0.533 252 Y N 1.596 121.860 120.300 -0.060 0.000 2.069 252 Y HA -0.305 4.245 4.550 0.001 0.000 0.278 252 Y C 2.643 178.428 175.900 -0.191 0.000 1.175 252 Y CA 3.002 61.024 58.100 -0.130 0.000 1.134 252 Y CB -0.610 37.750 38.460 -0.166 0.000 0.965 252 Y HN 0.742 nan 8.280 nan 0.000 0.498 253 H N -0.319 118.553 119.070 -0.329 0.000 2.543 253 H HA 0.007 4.564 4.556 0.001 0.000 0.286 253 H C 0.994 176.109 175.328 -0.356 0.000 1.037 253 H CA 0.696 56.485 56.048 -0.432 0.000 1.250 253 H CB -0.874 28.653 29.762 -0.392 0.000 1.373 253 H HN 0.466 nan 8.280 nan 0.000 0.580 258 E N 0.000 120.194 120.200 -0.010 0.000 2.725 258 E HA 0.000 4.351 4.350 0.001 0.000 0.291 258 E CA 0.000 56.416 56.400 0.027 0.000 0.976 258 E CB 0.000 29.711 29.700 0.018 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440