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 1w5e_1_I DATA FIRST_RESID 23 DATA SEQUENCE SPEDKELLEY LQQTKAKITV VGCGGAGNNT ITRLKMEGIE GAKTVAINTD DATA SEQUENCE AQQLIRTKAD KKILIGKKLT RGLGAGGNPK IGEEAAKESA EEIKAAIQDS DATA SEQUENCE DMVFITCGLG GGTGTGSAPV VAEISKKIGA LTVAVVTLPF VMEGKVRMKN DATA SEQUENCE AMEGLERLKQ HTDTLVVIPN EKLFEIVPNM PLKLAFKVAD EVLINAVKGL DATA SEQUENCE VELITKDGLI NVDFADVKAV MNNGGLAMIG IGESDSEKRA KEAVSMALNS DATA SEQUENCE PLLDVDIDGA TGALIHVMGP EDLTLEEARE VVATVSSRLD PNATIIYGAT DATA SEQUENCE IDENLENTVR VLLVITGVQS RIEFTDTGLK RK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.601 174.600 0.001 0.000 1.055 23 S CA 0.000 58.200 58.200 0.000 0.000 1.107 23 S CB 0.000 63.200 63.200 0.001 0.000 0.593 24 P HA -0.094 nan 4.420 nan 0.000 0.213 24 P C 1.404 178.705 177.300 0.001 0.000 1.170 24 P CA 1.225 64.327 63.100 0.002 0.000 0.898 24 P CB -0.068 31.633 31.700 0.001 0.000 0.787 25 E N -0.074 120.123 120.200 -0.006 0.000 2.333 25 E HA -0.229 4.121 4.350 0.000 0.000 0.200 25 E C 1.085 177.679 176.600 -0.010 0.000 1.010 25 E CA 1.237 57.629 56.400 -0.013 0.000 0.841 25 E CB -0.515 29.174 29.700 -0.019 0.000 0.757 25 E HN 0.305 nan 8.360 nan 0.000 0.508 26 D N 0.198 120.596 120.400 -0.003 0.000 2.149 26 D HA -0.121 4.519 4.640 0.000 0.000 0.206 26 D C 1.908 178.214 176.300 0.010 0.000 0.967 26 D CA 1.170 55.171 54.000 0.001 0.000 0.848 26 D CB -0.120 40.681 40.800 0.001 0.000 0.998 26 D HN 0.384 nan 8.370 nan 0.000 0.474 27 K N 1.301 121.709 120.400 0.013 0.000 2.418 27 K HA -0.014 4.306 4.320 0.000 0.000 0.195 27 K C 1.733 178.353 176.600 0.034 0.000 1.035 27 K CA 0.496 56.796 56.287 0.021 0.000 1.003 27 K CB 0.182 32.692 32.500 0.017 0.000 0.793 27 K HN -0.148 nan 8.250 nan 0.000 0.494 28 E N 1.459 121.678 120.200 0.032 0.000 2.267 28 E HA -0.165 4.186 4.350 0.000 0.000 0.197 28 E C 1.425 178.083 176.600 0.097 0.000 0.998 28 E CA 0.904 57.336 56.400 0.053 0.000 0.830 28 E CB 0.139 29.852 29.700 0.021 0.000 0.751 28 E HN 0.374 nan 8.360 nan 0.000 0.491 29 L N 0.415 121.680 121.223 0.070 0.000 2.354 29 L HA 0.043 4.383 4.340 0.000 0.000 0.212 29 L C 1.879 178.804 176.870 0.092 0.000 1.091 29 L CA 0.272 55.173 54.840 0.102 0.000 0.828 29 L CB -0.853 41.234 42.059 0.047 0.000 0.973 29 L HN 0.202 nan 8.230 nan 0.000 0.461 30 L N 1.357 122.614 121.223 0.057 0.000 2.994 30 L HA -0.002 4.338 4.340 0.000 0.000 0.256 30 L C 1.212 178.105 176.870 0.040 0.000 1.315 30 L CA 1.129 55.993 54.840 0.040 0.000 1.143 30 L CB -0.655 41.420 42.059 0.026 0.000 1.530 30 L HN 0.495 nan 8.230 nan 0.000 0.422 31 E N -1.224 119.011 120.200 0.058 0.000 1.920 31 E HA -0.167 4.183 4.350 0.000 0.000 0.250 31 E C 1.108 177.728 176.600 0.033 0.000 1.075 31 E CA -0.142 56.280 56.400 0.037 0.000 1.683 31 E CB -0.581 29.142 29.700 0.039 0.000 3.768 31 E HN 0.204 nan 8.360 nan 0.000 0.959 32 Y N 2.985 123.280 120.300 -0.007 0.000 2.425 32 Y HA -0.062 4.488 4.550 0.000 0.000 0.285 32 Y C 2.026 177.920 175.900 -0.010 0.000 1.170 32 Y CA 1.807 59.901 58.100 -0.009 0.000 1.304 32 Y CB -0.235 38.220 38.460 -0.008 0.000 0.972 32 Y HN 0.128 nan 8.280 nan 0.000 0.558 33 L N 0.607 121.844 121.223 0.022 0.000 2.721 33 L HA -0.185 4.155 4.340 0.000 0.000 0.241 33 L C 1.106 177.912 176.870 -0.107 0.000 1.168 33 L CA 0.366 55.200 54.840 -0.011 0.000 0.866 33 L CB -0.558 41.511 42.059 0.016 0.000 0.996 33 L HN 0.196 nan 8.230 nan 0.000 0.451 34 Q N 0.895 120.575 119.800 -0.201 0.000 2.271 34 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 34 Q C 0.791 176.645 176.000 -0.244 0.000 0.860 34 Q CA 0.290 55.969 55.803 -0.207 0.000 0.991 34 Q CB -0.370 28.236 28.738 -0.221 0.000 1.232 34 Q HN 0.317 nan 8.270 nan 0.000 0.410 35 Q N 0.365 120.050 119.800 -0.193 0.000 2.600 35 Q HA -0.013 4.327 4.340 0.000 0.000 0.276 35 Q C 1.146 177.069 176.000 -0.128 0.000 1.006 35 Q CA 0.259 55.962 55.803 -0.166 0.000 0.942 35 Q CB -0.411 28.266 28.738 -0.102 0.000 1.383 35 Q HN 0.231 nan 8.270 nan 0.000 0.414 36 T N -0.903 113.572 114.554 -0.132 0.000 2.897 36 T HA -0.128 4.222 4.350 0.000 0.000 0.271 36 T C 0.229 174.871 174.700 -0.097 0.000 1.084 36 T CA 1.220 63.261 62.100 -0.098 0.000 1.123 36 T CB 0.040 68.851 68.868 -0.094 0.000 0.865 36 T HN 0.400 nan 8.240 nan 0.000 0.496 37 K N -0.435 119.889 120.400 -0.127 0.000 2.527 37 K HA 0.639 4.959 4.320 0.000 0.000 0.260 37 K C -1.338 175.133 176.600 -0.215 0.000 0.937 37 K CA -0.749 55.451 56.287 -0.145 0.000 0.826 37 K CB 1.880 34.313 32.500 -0.111 0.000 1.359 37 K HN 0.057 nan 8.250 nan 0.000 0.434 38 A N 2.668 125.288 122.820 -0.333 0.000 2.322 38 A HA 0.382 4.702 4.320 0.000 0.000 0.269 38 A C -0.775 176.629 177.584 -0.301 0.000 1.094 38 A CA -0.377 51.361 52.037 -0.498 0.000 0.807 38 A CB 0.405 18.697 19.000 -1.181 0.000 1.047 38 A HN 0.675 nan 8.150 nan 0.000 0.487 39 K N 1.507 121.766 120.400 -0.235 0.000 2.250 39 K HA 0.367 4.687 4.320 0.000 0.000 0.280 39 K C -1.322 175.237 176.600 -0.068 0.000 1.098 39 K CA 0.044 56.262 56.287 -0.116 0.000 0.916 39 K CB 0.404 32.861 32.500 -0.073 0.000 1.209 39 K HN 0.507 nan 8.250 nan 0.000 0.461 40 I N 1.939 122.497 120.570 -0.020 0.000 2.385 40 I HA 0.152 4.322 4.170 0.000 0.000 0.294 40 I C 0.081 176.254 176.117 0.094 0.000 0.988 40 I CA 0.020 61.366 61.300 0.077 0.000 1.265 40 I CB 1.939 40.035 38.000 0.160 0.000 1.388 40 I HN 0.388 nan 8.210 nan 0.000 0.480 41 T N 5.179 119.812 114.554 0.130 0.000 2.949 41 T HA 0.413 4.763 4.350 0.000 0.000 0.300 41 T C -0.548 174.251 174.700 0.166 0.000 0.988 41 T CA -0.506 61.659 62.100 0.109 0.000 0.993 41 T CB 1.220 70.124 68.868 0.060 0.000 0.984 41 T HN 0.133 nan 8.240 nan 0.000 0.442 42 V N 4.075 124.075 119.914 0.143 0.000 2.406 42 V HA 0.384 4.504 4.120 0.000 0.000 0.272 42 V C 0.014 176.161 176.094 0.088 0.000 1.043 42 V CA -0.553 61.834 62.300 0.144 0.000 0.915 42 V CB 1.207 33.062 31.823 0.053 0.000 0.988 42 V HN 0.706 nan 8.190 nan 0.000 0.466 43 V N 4.516 124.488 119.914 0.097 0.000 2.350 43 V HA 0.613 4.733 4.120 0.000 0.000 0.285 43 V C 0.687 176.810 176.094 0.047 0.000 1.014 43 V CA -0.411 61.925 62.300 0.059 0.000 0.831 43 V CB 1.579 33.434 31.823 0.053 0.000 1.000 43 V HN 0.924 nan 8.190 nan 0.000 0.433 44 G N 3.277 112.093 108.800 0.027 0.000 2.319 44 G HA2 0.466 4.426 3.960 0.000 0.000 0.308 44 G HA3 0.466 4.426 3.960 0.000 0.000 0.308 44 G C -0.367 174.537 174.900 0.007 0.000 1.117 44 G CA -0.237 44.871 45.100 0.014 0.000 0.903 44 G HN 0.740 nan 8.290 nan 0.000 0.436 45 C N 1.891 121.194 119.300 0.005 0.000 2.319 45 C HA 0.941 5.402 4.460 0.000 0.000 0.335 45 C C 0.976 175.960 174.990 -0.010 0.000 1.274 45 C CA 0.425 59.444 59.018 0.001 0.000 1.806 45 C CB 0.008 27.752 27.740 0.007 0.000 2.329 45 C HN 1.495 nan 8.230 nan 0.000 0.524 46 G N 2.686 111.479 108.800 -0.012 0.000 2.746 46 G HA2 0.195 4.155 3.960 0.000 0.000 0.685 46 G HA3 0.195 4.155 3.960 0.000 0.000 0.685 46 G C 0.728 175.610 174.900 -0.031 0.000 1.350 46 G CA -0.131 44.957 45.100 -0.020 0.000 0.837 46 G HN 1.347 nan 8.290 nan 0.000 0.564 47 G N -0.060 108.718 108.800 -0.038 0.000 2.505 47 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 47 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 47 G C 2.142 177.000 174.900 -0.071 0.000 1.145 47 G CA 3.214 48.284 45.100 -0.049 0.000 0.761 47 G HN 2.084 nan 8.290 nan 0.000 0.571 48 A N 0.811 123.574 122.820 -0.094 0.000 1.858 48 A HA 0.179 4.499 4.320 0.000 0.000 0.216 48 A C 2.778 180.318 177.584 -0.074 0.000 1.190 48 A CA 2.192 54.159 52.037 -0.117 0.000 0.617 48 A CB -1.235 17.684 19.000 -0.135 0.000 0.827 48 A HN 0.600 nan 8.150 nan 0.000 0.443 49 G N -0.131 108.639 108.800 -0.050 0.000 2.446 49 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 49 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 49 G C 1.386 176.271 174.900 -0.025 0.000 1.168 49 G CA 1.312 46.394 45.100 -0.029 0.000 0.771 49 G HN 0.551 nan 8.290 nan 0.000 0.551 50 N N 0.835 119.519 118.700 -0.025 0.000 2.104 50 N HA -0.136 4.604 4.740 0.000 0.000 0.190 50 N C 1.988 177.484 175.510 -0.024 0.000 1.024 50 N CA 1.456 54.494 53.050 -0.020 0.000 0.853 50 N CB -0.460 38.015 38.487 -0.019 0.000 1.008 50 N HN 0.405 nan 8.380 nan 0.000 0.424 51 N N -0.237 118.442 118.700 -0.035 0.000 2.069 51 N HA -0.105 4.635 4.740 0.000 0.000 0.191 51 N C 1.329 176.820 175.510 -0.031 0.000 1.031 51 N CA 1.778 54.806 53.050 -0.036 0.000 0.852 51 N CB -0.444 38.010 38.487 -0.055 0.000 1.018 51 N HN 0.141 nan 8.380 nan 0.000 0.423 52 T N 1.082 115.615 114.554 -0.035 0.000 2.737 52 T HA -0.040 4.310 4.350 0.000 0.000 0.265 52 T C 1.796 176.480 174.700 -0.026 0.000 1.038 52 T CA 0.953 63.034 62.100 -0.031 0.000 1.144 52 T CB -0.177 68.671 68.868 -0.034 0.000 0.866 52 T HN 0.149 nan 8.240 nan 0.000 0.434 53 I N 1.930 122.488 120.570 -0.021 0.000 2.151 53 I HA -0.198 3.972 4.170 0.000 0.000 0.243 53 I C 2.659 178.767 176.117 -0.015 0.000 1.080 53 I CA 1.626 62.917 61.300 -0.015 0.000 1.339 53 I CB -1.896 36.100 38.000 -0.007 0.000 1.039 53 I HN 0.273 nan 8.210 nan 0.000 0.409 54 T N 0.645 115.191 114.554 -0.014 0.000 2.653 54 T HA -0.238 4.112 4.350 0.000 0.000 0.268 54 T C 2.132 176.824 174.700 -0.013 0.000 1.035 54 T CA 1.402 63.495 62.100 -0.012 0.000 1.154 54 T CB -0.208 68.653 68.868 -0.011 0.000 0.862 54 T HN 0.263 nan 8.240 nan 0.000 0.441 55 R N 0.319 120.810 120.500 -0.016 0.000 2.073 55 R HA 0.028 4.368 4.340 0.000 0.000 0.234 55 R C 2.550 178.839 176.300 -0.019 0.000 1.134 55 R CA 1.087 57.178 56.100 -0.016 0.000 0.952 55 R CB -0.661 29.628 30.300 -0.018 0.000 0.850 55 R HN 0.410 nan 8.270 nan 0.000 0.433 56 L N 0.663 121.872 121.223 -0.024 0.000 2.079 56 L HA -0.229 4.111 4.340 0.000 0.000 0.210 56 L C 2.555 179.412 176.870 -0.020 0.000 1.081 56 L CA 1.408 56.231 54.840 -0.028 0.000 0.752 56 L CB -0.435 41.602 42.059 -0.037 0.000 0.896 56 L HN 0.094 nan 8.230 nan 0.000 0.433 57 K N 0.523 120.913 120.400 -0.016 0.000 2.001 57 K HA -0.137 4.183 4.320 0.000 0.000 0.208 57 K C 2.082 178.676 176.600 -0.010 0.000 1.048 57 K CA 1.668 57.948 56.287 -0.011 0.000 0.932 57 K CB -0.185 32.310 32.500 -0.008 0.000 0.715 57 K HN 0.088 nan 8.250 nan 0.000 0.437 58 M N 0.176 119.770 119.600 -0.009 0.000 2.086 58 M HA -0.137 4.343 4.480 0.000 0.000 0.261 58 M C 1.977 178.272 176.300 -0.009 0.000 1.067 58 M CA 1.826 57.121 55.300 -0.008 0.000 1.116 58 M CB -0.352 32.244 32.600 -0.007 0.000 1.348 58 M HN 0.200 nan 8.290 nan 0.000 0.407 59 E N 0.156 120.349 120.200 -0.011 0.000 2.418 59 E HA 0.072 4.422 4.350 0.000 0.000 0.197 59 E C 0.351 176.944 176.600 -0.011 0.000 1.026 59 E CA 0.183 56.576 56.400 -0.011 0.000 0.862 59 E CB -0.030 29.662 29.700 -0.014 0.000 0.799 59 E HN 0.606 nan 8.360 nan 0.000 0.518 60 G N 1.736 110.529 108.800 -0.012 0.000 3.295 60 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 60 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 60 G C -0.818 174.074 174.900 -0.014 0.000 0.958 60 G CA -0.373 44.721 45.100 -0.011 0.000 0.787 60 G HN 0.141 nan 8.290 nan 0.000 0.523 61 I N 1.814 122.375 120.570 -0.015 0.000 2.420 61 I HA 0.530 4.700 4.170 0.000 0.000 0.282 61 I C 0.391 176.499 176.117 -0.014 0.000 1.019 61 I CA -1.199 60.089 61.300 -0.021 0.000 1.130 61 I CB 1.292 39.273 38.000 -0.031 0.000 1.262 61 I HN 0.643 nan 8.210 nan 0.000 0.454 62 E N 5.636 125.829 120.200 -0.010 0.000 2.465 62 E HA 0.286 4.636 4.350 0.000 0.000 0.260 62 E C 1.210 177.805 176.600 -0.007 0.000 0.980 62 E CA 1.084 57.480 56.400 -0.007 0.000 0.927 62 E CB 0.296 29.996 29.700 -0.001 0.000 0.934 62 E HN 0.984 nan 8.360 nan 0.000 0.459 63 G N 2.732 111.526 108.800 -0.010 0.000 2.269 63 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 63 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 63 G C -0.043 174.855 174.900 -0.003 0.000 1.008 63 G CA 0.451 45.543 45.100 -0.013 0.000 0.774 63 G HN 0.718 nan 8.290 nan 0.000 0.511 64 A N -0.644 122.177 122.820 0.002 0.000 2.393 64 A HA 0.771 5.091 4.320 0.000 0.000 0.306 64 A C -0.027 177.565 177.584 0.013 0.000 1.050 64 A CA -0.187 51.860 52.037 0.017 0.000 0.724 64 A CB 1.307 20.316 19.000 0.015 0.000 1.248 64 A HN 0.522 nan 8.150 nan 0.000 0.424 65 K N 1.750 122.165 120.400 0.024 0.000 2.201 65 K HA 0.475 4.795 4.320 0.000 0.000 0.278 65 K C -0.338 176.278 176.600 0.026 0.000 1.027 65 K CA -0.015 56.283 56.287 0.019 0.000 0.909 65 K CB 0.662 33.173 32.500 0.018 0.000 1.062 65 K HN 0.776 nan 8.250 nan 0.000 0.465 66 T N 0.304 114.867 114.554 0.016 0.000 2.771 66 T HA 0.444 4.794 4.350 0.000 0.000 0.281 66 T C -0.397 174.313 174.700 0.015 0.000 0.982 66 T CA -0.817 61.292 62.100 0.016 0.000 0.978 66 T CB 1.281 70.152 68.868 0.004 0.000 0.930 66 T HN 0.196 nan 8.240 nan 0.000 0.447 67 V N 2.367 122.293 119.914 0.021 0.000 2.540 67 V HA 0.799 4.919 4.120 0.000 0.000 0.302 67 V C -0.066 176.036 176.094 0.014 0.000 1.035 67 V CA -1.005 61.304 62.300 0.017 0.000 0.873 67 V CB 1.635 33.470 31.823 0.020 0.000 0.992 67 V HN 1.263 nan 8.190 nan 0.000 0.428 68 A N 6.598 129.423 122.820 0.008 0.000 2.310 68 A HA 0.865 5.185 4.320 0.000 0.000 0.304 68 A C -0.637 176.949 177.584 0.004 0.000 1.231 68 A CA -0.487 51.553 52.037 0.005 0.000 0.799 68 A CB 0.723 19.724 19.000 0.000 0.000 1.162 68 A HN 1.009 nan 8.150 nan 0.000 0.486 69 I N 0.514 121.087 120.570 0.004 0.000 2.404 69 I HA 0.696 4.866 4.170 0.000 0.000 0.293 69 I C -0.593 175.524 176.117 0.000 0.000 0.992 69 I CA -0.588 60.714 61.300 0.003 0.000 1.149 69 I CB 1.844 39.847 38.000 0.005 0.000 1.315 69 I HN 0.670 nan 8.210 nan 0.000 0.446 70 N N 2.687 121.386 118.700 -0.001 0.000 2.831 70 N HA 0.412 5.152 4.740 0.000 0.000 0.276 70 N C -0.247 175.263 175.510 -0.001 0.000 1.416 70 N CA -0.646 52.403 53.050 -0.003 0.000 0.799 70 N CB 2.648 41.132 38.487 -0.005 0.000 1.554 70 N HN 0.681 nan 8.380 nan 0.000 0.541 71 T N -1.066 113.487 114.554 -0.001 0.000 3.043 71 T HA 0.149 4.499 4.350 0.000 0.000 0.272 71 T C -1.326 173.375 174.700 0.001 0.000 0.990 71 T CA -0.009 62.091 62.100 0.001 0.000 0.897 71 T CB -0.103 68.766 68.868 0.002 0.000 1.111 71 T HN 0.414 nan 8.240 nan 0.000 0.529 72 D N 1.092 121.491 120.400 -0.000 0.000 2.461 72 D HA 0.518 5.158 4.640 0.000 0.000 0.240 72 D C 1.216 177.516 176.300 -0.000 0.000 1.094 72 D CA -0.127 53.873 54.000 0.000 0.000 0.868 72 D CB 1.643 42.443 40.800 -0.001 0.000 1.062 72 D HN 0.187 nan 8.370 nan 0.000 0.530 73 A N 4.083 126.904 122.820 0.001 0.000 1.859 73 A HA -0.269 4.051 4.320 0.000 0.000 0.217 73 A C 1.945 179.529 177.584 0.000 0.000 1.198 73 A CA 1.869 53.906 52.037 0.001 0.000 0.629 73 A CB -0.653 18.348 19.000 0.001 0.000 0.830 73 A HN 0.729 nan 8.150 nan 0.000 0.446 74 Q N -1.061 118.740 119.800 0.001 0.000 2.133 74 Q HA -0.321 4.019 4.340 0.000 0.000 0.208 74 Q C 2.311 178.311 176.000 0.000 0.000 0.991 74 Q CA 2.260 58.064 55.803 0.002 0.000 0.867 74 Q CB -0.162 28.578 28.738 0.003 0.000 0.911 74 Q HN 0.830 nan 8.270 nan 0.000 0.417 75 Q N -0.384 119.416 119.800 -0.001 0.000 2.016 75 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 75 Q C 2.115 178.113 176.000 -0.004 0.000 0.978 75 Q CA 1.191 56.992 55.803 -0.004 0.000 0.833 75 Q CB -0.078 28.656 28.738 -0.006 0.000 0.895 75 Q HN 0.354 nan 8.270 nan 0.000 0.427 76 L N 0.745 121.966 121.223 -0.003 0.000 2.187 76 L HA -0.197 4.143 4.340 0.000 0.000 0.213 76 L C 1.821 178.690 176.870 -0.002 0.000 1.100 76 L CA 1.266 56.104 54.840 -0.003 0.000 0.765 76 L CB -0.349 41.709 42.059 -0.002 0.000 0.904 76 L HN 0.292 nan 8.230 nan 0.000 0.437 77 I N 0.432 121.001 120.570 -0.001 0.000 2.113 77 I HA -0.252 3.918 4.170 0.000 0.000 0.238 77 I C 2.266 178.382 176.117 -0.001 0.000 1.070 77 I CA 1.555 62.855 61.300 -0.001 0.000 1.332 77 I CB -1.068 36.932 38.000 0.000 0.000 1.044 77 I HN 0.451 nan 8.210 nan 0.000 0.402 78 R N 0.605 121.105 120.500 -0.001 0.000 2.328 78 R HA 0.067 4.407 4.340 0.000 0.000 0.206 78 R C -0.015 176.283 176.300 -0.003 0.000 0.990 78 R CA 0.266 56.365 56.100 -0.001 0.000 1.085 78 R CB -0.841 29.459 30.300 -0.001 0.000 0.998 78 R HN 0.134 nan 8.270 nan 0.000 0.484 79 T N 1.394 115.945 114.554 -0.004 0.000 2.829 79 T HA 0.267 4.617 4.350 0.000 0.000 0.282 79 T C -0.493 174.204 174.700 -0.004 0.000 0.990 79 T CA -0.601 61.496 62.100 -0.005 0.000 1.028 79 T CB 1.839 70.703 68.868 -0.006 0.000 0.951 79 T HN 0.124 nan 8.240 nan 0.000 0.460 80 K N 1.986 122.384 120.400 -0.005 0.000 2.265 80 K HA 0.744 5.064 4.320 0.000 0.000 0.267 80 K C -0.590 176.008 176.600 -0.004 0.000 0.994 80 K CA -0.586 55.698 56.287 -0.004 0.000 0.860 80 K CB 1.632 34.129 32.500 -0.005 0.000 1.099 80 K HN 0.706 nan 8.250 nan 0.000 0.448 81 A N 2.083 124.902 122.820 -0.002 0.000 2.599 81 A HA 0.294 4.614 4.320 0.000 0.000 0.290 81 A C -0.395 177.189 177.584 0.000 0.000 1.101 81 A CA -0.706 51.330 52.037 -0.001 0.000 0.674 81 A CB 0.988 19.988 19.000 0.000 0.000 1.277 81 A HN 0.626 nan 8.150 nan 0.000 0.419 82 D N -0.212 120.189 120.400 0.002 0.000 2.123 82 D HA 0.053 4.693 4.640 0.000 0.000 0.200 82 D C 0.244 176.545 176.300 0.003 0.000 0.976 82 D CA 1.613 55.614 54.000 0.002 0.000 0.831 82 D CB 0.247 41.049 40.800 0.003 0.000 0.974 82 D HN 0.349 nan 8.370 nan 0.000 0.469 83 K N 0.538 120.940 120.400 0.004 0.000 2.507 83 K HA 0.294 4.614 4.320 0.000 0.000 0.251 83 K C -1.184 175.418 176.600 0.004 0.000 0.943 83 K CA -0.517 55.772 56.287 0.004 0.000 0.794 83 K CB 1.954 34.457 32.500 0.005 0.000 1.188 83 K HN -0.304 nan 8.250 nan 0.000 0.428 84 K N 3.589 123.990 120.400 0.003 0.000 2.185 84 K HA 0.641 4.961 4.320 0.000 0.000 0.240 84 K C -0.538 176.064 176.600 0.002 0.000 0.983 84 K CA -0.983 55.305 56.287 0.002 0.000 0.873 84 K CB 1.473 33.974 32.500 0.001 0.000 1.118 84 K HN 0.514 nan 8.250 nan 0.000 0.441 85 I N 2.233 122.804 120.570 0.002 0.000 2.649 85 I HA 0.132 4.302 4.170 0.000 0.000 0.289 85 I C -1.507 174.611 176.117 0.001 0.000 1.222 85 I CA -0.841 60.460 61.300 0.002 0.000 1.046 85 I CB 1.965 39.967 38.000 0.003 0.000 1.272 85 I HN 0.316 nan 8.210 nan 0.000 0.425 86 L N 8.037 129.261 121.223 0.001 0.000 2.287 86 L HA 0.546 4.886 4.340 0.000 0.000 0.280 86 L C -0.068 176.802 176.870 0.001 0.000 1.055 86 L CA -0.188 54.653 54.840 0.001 0.000 0.863 86 L CB 0.479 42.538 42.059 0.001 0.000 1.245 86 L HN 0.454 nan 8.230 nan 0.000 0.432 87 I N 1.553 122.124 120.570 0.001 0.000 2.713 87 I HA 0.708 4.878 4.170 0.000 0.000 0.300 87 I C 1.085 177.203 176.117 0.002 0.000 1.009 87 I CA -0.348 60.953 61.300 0.001 0.000 1.305 87 I CB 1.078 39.079 38.000 0.001 0.000 1.430 87 I HN 0.769 nan 8.210 nan 0.000 0.546 88 G N 3.708 112.509 108.800 0.002 0.000 2.350 88 G HA2 -0.222 3.738 3.960 0.000 0.000 0.298 88 G HA3 -0.222 3.738 3.960 0.000 0.000 0.298 88 G C 0.679 175.580 174.900 0.002 0.000 1.037 88 G CA 0.216 45.317 45.100 0.002 0.000 1.074 88 G HN 0.778 nan 8.290 nan 0.000 0.511 89 K N -0.143 120.258 120.400 0.002 0.000 2.032 89 K HA -0.095 4.225 4.320 0.000 0.000 0.209 89 K C 2.537 179.139 176.600 0.002 0.000 1.048 89 K CA 1.811 58.099 56.287 0.002 0.000 0.927 89 K CB -0.244 32.257 32.500 0.001 0.000 0.712 89 K HN 0.457 nan 8.250 nan 0.000 0.441 90 K N 0.993 121.394 120.400 0.002 0.000 1.968 90 K HA -0.125 4.195 4.320 0.000 0.000 0.222 90 K C 2.208 178.810 176.600 0.003 0.000 1.043 90 K CA 1.038 57.326 56.287 0.003 0.000 0.991 90 K CB -1.003 31.498 32.500 0.002 0.000 0.744 90 K HN -0.101 nan 8.250 nan 0.000 0.445 91 L N 0.286 121.511 121.223 0.003 0.000 2.012 91 L HA -0.254 4.086 4.340 0.000 0.000 0.236 91 L C 1.002 177.875 176.870 0.004 0.000 1.099 91 L CA 1.900 56.742 54.840 0.004 0.000 0.821 91 L CB -1.729 40.333 42.059 0.005 0.000 0.918 91 L HN 0.216 nan 8.230 nan 0.000 0.445 92 T N 1.256 115.813 114.554 0.004 0.000 2.780 92 T HA 0.202 4.552 4.350 0.000 0.000 0.294 92 T C 0.653 175.355 174.700 0.004 0.000 0.949 92 T CA -0.619 61.484 62.100 0.004 0.000 1.074 92 T CB 0.751 69.621 68.868 0.004 0.000 0.910 92 T HN 0.097 nan 8.240 nan 0.000 0.501 93 R N 2.498 123.000 120.500 0.004 0.000 4.464 93 R HA 0.235 4.575 4.340 0.000 0.000 0.229 93 R C 1.464 177.766 176.300 0.003 0.000 1.916 93 R CA -0.242 55.860 56.100 0.003 0.000 1.601 93 R CB -1.137 29.165 30.300 0.004 0.000 1.315 93 R HN 1.082 nan 8.270 nan 0.000 0.725 94 G N 0.403 109.205 108.800 0.003 0.000 2.179 94 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 94 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 94 G C 0.565 175.467 174.900 0.003 0.000 1.010 94 G CA 0.205 45.306 45.100 0.003 0.000 0.736 94 G HN 0.490 nan 8.290 nan 0.000 0.513 95 L N -0.229 120.996 121.223 0.004 0.000 2.664 95 L HA 0.503 4.843 4.340 0.000 0.000 0.233 95 L C 1.427 178.301 176.870 0.005 0.000 1.113 95 L CA 0.461 55.304 54.840 0.005 0.000 0.896 95 L CB 0.109 42.172 42.059 0.006 0.000 1.163 95 L HN 1.074 nan 8.230 nan 0.000 0.497 96 G N -0.370 108.433 108.800 0.005 0.000 2.587 96 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 96 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 96 G C 0.163 175.067 174.900 0.006 0.000 1.236 96 G CA -0.390 44.713 45.100 0.005 0.000 0.820 96 G HN 0.037 nan 8.290 nan 0.000 0.645 97 A N 0.123 122.947 122.820 0.006 0.000 2.238 97 A HA 0.584 4.904 4.320 0.000 0.000 0.208 97 A C 2.390 179.980 177.584 0.010 0.000 1.177 97 A CA 1.667 53.709 52.037 0.008 0.000 0.804 97 A CB -0.695 18.309 19.000 0.007 0.000 0.823 97 A HN 2.966 nan 8.150 nan 0.000 0.482 98 G N -1.102 107.704 108.800 0.011 0.000 2.323 98 G HA2 0.113 4.073 3.960 0.000 0.000 0.292 98 G HA3 0.113 4.073 3.960 0.000 0.000 0.292 98 G C 1.381 176.291 174.900 0.016 0.000 1.040 98 G CA 0.739 45.847 45.100 0.014 0.000 0.942 98 G HN 2.042 nan 8.290 nan 0.000 0.506 99 G N -1.018 107.792 108.800 0.016 0.000 2.168 99 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 99 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 99 G C 0.253 175.163 174.900 0.016 0.000 0.997 99 G CA 0.752 45.863 45.100 0.018 0.000 0.708 99 G HN 1.488 nan 8.290 nan 0.000 0.520 100 N N 0.460 119.168 118.700 0.013 0.000 2.527 100 N HA 0.408 5.148 4.740 0.000 0.000 0.236 100 N C -0.947 174.570 175.510 0.012 0.000 0.999 100 N CA -2.074 50.984 53.050 0.013 0.000 0.935 100 N CB 1.622 40.116 38.487 0.012 0.000 1.132 100 N HN -0.015 nan 8.380 nan 0.000 0.511 101 P HA -0.145 nan 4.420 nan 0.000 0.216 101 P C 0.878 178.186 177.300 0.014 0.000 1.150 101 P CA 1.591 64.699 63.100 0.012 0.000 0.843 101 P CB 0.435 32.142 31.700 0.013 0.000 0.787 102 K N -0.807 119.602 120.400 0.014 0.000 2.044 102 K HA -0.148 4.172 4.320 0.000 0.000 0.210 102 K C 1.941 178.549 176.600 0.012 0.000 1.049 102 K CA 1.315 57.610 56.287 0.014 0.000 0.927 102 K CB -0.729 31.779 32.500 0.013 0.000 0.713 102 K HN 0.086 nan 8.250 nan 0.000 0.443 103 I N 0.947 121.523 120.570 0.011 0.000 2.208 103 I HA -0.174 3.997 4.170 0.000 0.000 0.245 103 I C 2.506 178.628 176.117 0.009 0.000 1.097 103 I CA 1.642 62.947 61.300 0.009 0.000 1.363 103 I CB -1.818 36.187 38.000 0.008 0.000 1.051 103 I HN 0.289 nan 8.210 nan 0.000 0.413 104 G N 0.275 109.081 108.800 0.009 0.000 2.418 104 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 104 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 104 G C 1.609 176.515 174.900 0.010 0.000 1.158 104 G CA 0.832 45.938 45.100 0.009 0.000 0.771 104 G HN 0.508 nan 8.290 nan 0.000 0.545 105 E N 0.357 120.565 120.200 0.013 0.000 2.031 105 E HA -0.185 4.165 4.350 0.000 0.000 0.193 105 E C 2.232 178.838 176.600 0.010 0.000 0.994 105 E CA 1.421 57.830 56.400 0.015 0.000 0.800 105 E CB -0.285 29.427 29.700 0.021 0.000 0.752 105 E HN 0.589 nan 8.360 nan 0.000 0.447 106 E N 0.061 120.267 120.200 0.010 0.000 2.023 106 E HA -0.255 4.095 4.350 0.000 0.000 0.196 106 E C 2.025 178.628 176.600 0.005 0.000 1.003 106 E CA 1.312 57.716 56.400 0.007 0.000 0.809 106 E CB -0.296 29.408 29.700 0.007 0.000 0.755 106 E HN 0.364 nan 8.360 nan 0.000 0.449 107 A N 1.039 123.862 122.820 0.005 0.000 1.997 107 A HA -0.247 4.073 4.320 0.000 0.000 0.221 107 A C 2.331 179.916 177.584 0.002 0.000 1.172 107 A CA 2.247 54.286 52.037 0.004 0.000 0.645 107 A CB -0.866 18.137 19.000 0.004 0.000 0.813 107 A HN 0.467 nan 8.150 nan 0.000 0.454 108 A N -0.155 122.666 122.820 0.003 0.000 1.841 108 A HA -0.128 4.192 4.320 0.000 0.000 0.214 108 A C 2.091 179.673 177.584 -0.003 0.000 1.195 108 A CA 1.679 53.716 52.037 0.000 0.000 0.611 108 A CB -0.498 18.503 19.000 0.002 0.000 0.835 108 A HN 0.540 nan 8.150 nan 0.000 0.443 109 K N -0.299 120.099 120.400 -0.004 0.000 2.044 109 K HA -0.235 4.085 4.320 0.000 0.000 0.210 109 K C 2.091 178.688 176.600 -0.006 0.000 1.049 109 K CA 1.564 57.847 56.287 -0.008 0.000 0.927 109 K CB -0.281 32.215 32.500 -0.006 0.000 0.713 109 K HN 0.710 nan 8.250 nan 0.000 0.443 110 E N 0.960 121.159 120.200 -0.003 0.000 2.114 110 E HA -0.190 4.160 4.350 0.000 0.000 0.199 110 E C 0.570 177.169 176.600 -0.003 0.000 1.008 110 E CA 1.518 57.917 56.400 -0.002 0.000 0.810 110 E CB 0.081 29.781 29.700 -0.000 0.000 0.739 110 E HN 0.128 nan 8.360 nan 0.000 0.456 111 S N -0.279 115.420 115.700 -0.003 0.000 2.561 111 S HA 0.347 4.817 4.470 0.000 0.000 0.245 111 S C 0.870 175.467 174.600 -0.005 0.000 1.001 111 S CA 0.169 58.367 58.200 -0.003 0.000 1.002 111 S CB 1.159 64.358 63.200 -0.001 0.000 0.805 111 S HN 0.405 nan 8.310 nan 0.000 0.458 112 A N 1.158 123.973 122.820 -0.007 0.000 2.125 112 A HA -0.105 4.215 4.320 0.000 0.000 0.219 112 A C 2.057 179.634 177.584 -0.011 0.000 1.156 112 A CA 1.412 53.443 52.037 -0.012 0.000 0.671 112 A CB -0.220 18.770 19.000 -0.016 0.000 0.794 112 A HN 0.410 nan 8.150 nan 0.000 0.459 113 E N 0.044 120.239 120.200 -0.008 0.000 2.075 113 E HA -0.019 4.331 4.350 0.000 0.000 0.190 113 E C 1.748 178.345 176.600 -0.005 0.000 0.969 113 E CA 1.094 57.490 56.400 -0.007 0.000 0.815 113 E CB -0.206 29.490 29.700 -0.006 0.000 0.776 113 E HN 0.505 nan 8.360 nan 0.000 0.457 114 E N 0.152 120.350 120.200 -0.003 0.000 2.209 114 E HA -0.113 4.238 4.350 0.000 0.000 0.196 114 E C 1.901 178.501 176.600 -0.001 0.000 0.993 114 E CA 0.987 57.386 56.400 -0.002 0.000 0.819 114 E CB -0.123 29.577 29.700 -0.001 0.000 0.745 114 E HN 0.381 nan 8.360 nan 0.000 0.477 115 I N 0.340 120.909 120.570 -0.002 0.000 2.333 115 I HA -0.189 3.981 4.170 0.000 0.000 0.246 115 I C 2.347 178.463 176.117 -0.002 0.000 1.106 115 I CA 0.798 62.098 61.300 -0.001 0.000 1.411 115 I CB -0.176 37.822 38.000 -0.003 0.000 1.082 115 I HN 0.025 nan 8.210 nan 0.000 0.420 116 K N 1.634 122.031 120.400 -0.005 0.000 2.209 116 K HA -0.169 4.151 4.320 0.000 0.000 0.204 116 K C 2.024 178.622 176.600 -0.002 0.000 1.048 116 K CA 1.453 57.737 56.287 -0.006 0.000 0.940 116 K CB 0.003 32.498 32.500 -0.009 0.000 0.729 116 K HN 0.307 nan 8.250 nan 0.000 0.451 117 A N 0.530 123.349 122.820 -0.001 0.000 2.016 117 A HA 0.108 4.428 4.320 0.000 0.000 0.217 117 A C 2.139 179.724 177.584 0.002 0.000 1.162 117 A CA 1.117 53.155 52.037 0.000 0.000 0.662 117 A CB -0.323 18.677 19.000 -0.000 0.000 0.812 117 A HN 0.409 nan 8.150 nan 0.000 0.450 118 A N 0.128 122.950 122.820 0.003 0.000 2.119 118 A HA 0.170 4.490 4.320 0.000 0.000 0.217 118 A C 1.642 179.231 177.584 0.009 0.000 1.153 118 A CA 1.293 53.333 52.037 0.006 0.000 0.692 118 A CB -0.586 18.419 19.000 0.007 0.000 0.799 118 A HN 0.987 nan 8.150 nan 0.000 0.458 119 I N -5.060 115.514 120.570 0.008 0.000 4.160 119 I HA 0.267 4.437 4.170 0.000 0.000 0.325 119 I C 1.432 177.552 176.117 0.005 0.000 1.455 119 I CA 0.097 61.402 61.300 0.009 0.000 1.142 119 I CB 0.119 38.126 38.000 0.011 0.000 1.262 119 I HN 0.042 nan 8.210 nan 0.000 0.483 120 Q N 2.919 122.722 119.800 0.004 0.000 2.250 120 Q HA -0.222 4.118 4.340 0.000 0.000 0.215 120 Q C 0.298 176.301 176.000 0.004 0.000 1.002 120 Q CA 2.211 58.015 55.803 0.003 0.000 0.910 120 Q CB -0.212 28.527 28.738 0.002 0.000 0.939 120 Q HN 0.630 nan 8.270 nan 0.000 0.416 121 D N 0.129 120.532 120.400 0.005 0.000 2.943 121 D HA 0.214 4.854 4.640 0.000 0.000 0.347 121 D C -0.993 175.306 176.300 -0.001 0.000 1.305 121 D CA -0.016 53.987 54.000 0.006 0.000 0.870 121 D CB 0.619 41.425 40.800 0.010 0.000 1.081 121 D HN -0.035 nan 8.370 nan 0.000 0.492 122 S N 0.382 116.082 115.700 -0.000 0.000 2.472 122 S HA 0.197 4.667 4.470 0.000 0.000 0.303 122 S C 0.881 175.480 174.600 -0.001 0.000 1.099 122 S CA -0.735 57.462 58.200 -0.005 0.000 1.077 122 S CB 2.435 65.638 63.200 0.005 0.000 1.031 122 S HN 0.118 nan 8.310 nan 0.000 0.487 123 D N 1.414 121.803 120.400 -0.019 0.000 2.249 123 D HA 0.066 4.706 4.640 0.000 0.000 0.205 123 D C 0.362 176.730 176.300 0.114 0.000 0.962 123 D CA 0.876 54.894 54.000 0.030 0.000 0.860 123 D CB 0.309 41.051 40.800 -0.096 0.000 0.955 123 D HN 0.408 nan 8.370 nan 0.000 0.505 124 M N 0.867 120.501 119.600 0.058 0.000 2.322 124 M HA 0.312 4.792 4.480 0.000 0.000 0.286 124 M C -2.302 173.968 176.300 -0.050 0.000 1.111 124 M CA -0.464 54.851 55.300 0.026 0.000 0.941 124 M CB 2.760 35.442 32.600 0.136 0.000 1.671 124 M HN -0.410 nan 8.290 nan 0.000 0.470 125 V N 5.212 125.040 119.914 -0.143 0.000 2.483 125 V HA 0.500 4.620 4.120 0.000 0.000 0.297 125 V C -1.104 174.880 176.094 -0.183 0.000 1.027 125 V CA -0.445 61.802 62.300 -0.087 0.000 0.855 125 V CB 1.677 33.484 31.823 -0.026 0.000 0.995 125 V HN 0.745 nan 8.190 nan 0.000 0.424 126 F N 4.931 124.902 119.950 0.034 0.000 2.404 126 F HA 0.570 5.097 4.527 -0.000 0.000 0.345 126 F C 0.422 176.235 175.800 0.022 0.000 1.110 126 F CA -0.386 57.632 58.000 0.030 0.000 1.130 126 F CB 1.180 40.197 39.000 0.028 0.000 1.129 126 F HN 0.260 nan 8.300 nan 0.000 0.500 127 I N 3.008 123.687 120.570 0.182 0.000 2.390 127 I HA 0.243 4.413 4.170 0.000 0.000 0.283 127 I C -0.170 176.011 176.117 0.107 0.000 1.016 127 I CA -0.241 61.127 61.300 0.113 0.000 1.151 127 I CB 1.566 39.607 38.000 0.069 0.000 1.293 127 I HN 0.489 nan 8.210 nan 0.000 0.458 128 T N 5.687 120.291 114.554 0.085 0.000 2.863 128 T HA 0.765 5.115 4.350 0.000 0.000 0.285 128 T C -0.624 174.088 174.700 0.020 0.000 1.009 128 T CA -0.306 61.825 62.100 0.052 0.000 0.989 128 T CB 1.150 70.042 68.868 0.039 0.000 1.004 128 T HN 0.906 nan 8.240 nan 0.000 0.455 129 C N 1.570 120.871 119.300 0.002 0.000 3.209 129 C HA 0.877 5.337 4.460 0.000 0.000 0.353 129 C C -0.096 174.874 174.990 -0.034 0.000 1.436 129 C CA -0.520 58.487 59.018 -0.018 0.000 1.186 129 C CB 0.531 28.265 27.740 -0.010 0.000 1.550 129 C HN 1.139 nan 8.230 nan 0.000 0.435 130 G N 1.231 110.000 108.800 -0.051 0.000 2.437 130 G HA2 0.604 4.564 3.960 0.000 0.000 0.315 130 G HA3 0.604 4.564 3.960 0.000 0.000 0.315 130 G C -0.727 174.145 174.900 -0.046 0.000 1.210 130 G CA -0.555 44.508 45.100 -0.063 0.000 0.943 130 G HN 0.924 nan 8.290 nan 0.000 0.471 131 L N 1.514 122.712 121.223 -0.042 0.000 2.452 131 L HA 0.465 4.805 4.340 0.000 0.000 0.267 131 L C 1.550 178.407 176.870 -0.022 0.000 1.188 131 L CA 1.140 55.960 54.840 -0.034 0.000 0.821 131 L CB 1.133 43.163 42.059 -0.047 0.000 1.102 131 L HN 0.871 nan 8.230 nan 0.000 0.470 132 G N 0.905 109.698 108.800 -0.012 0.000 2.336 132 G HA2 -0.145 3.815 3.960 0.000 0.000 0.194 132 G HA3 -0.145 3.815 3.960 0.000 0.000 0.194 132 G C 0.312 175.222 174.900 0.015 0.000 0.999 132 G CA -0.271 44.833 45.100 0.007 0.000 0.669 132 G HN 1.008 nan 8.290 nan 0.000 0.482 133 G N -0.631 108.172 108.800 0.006 0.000 2.641 133 G HA2 0.605 4.565 3.960 0.000 0.000 0.239 133 G HA3 0.605 4.565 3.960 0.000 0.000 0.239 133 G C 1.117 176.021 174.900 0.007 0.000 1.402 133 G CA 0.443 45.548 45.100 0.008 0.000 1.046 133 G HN 1.117 nan 8.290 nan 0.000 0.565 134 G N -1.842 106.962 108.800 0.007 0.000 2.641 134 G HA2 0.127 4.087 3.960 0.000 0.000 0.207 134 G HA3 0.127 4.087 3.960 0.000 0.000 0.207 134 G C 1.578 176.482 174.900 0.006 0.000 1.137 134 G CA 1.397 46.502 45.100 0.008 0.000 0.824 134 G HN 0.541 nan 8.290 nan 0.000 0.547 135 T N 1.140 115.696 114.554 0.003 0.000 2.698 135 T HA 0.029 4.379 4.350 0.000 0.000 0.260 135 T C 2.467 177.168 174.700 0.002 0.000 1.044 135 T CA 1.514 63.615 62.100 0.002 0.000 1.149 135 T CB -0.677 68.190 68.868 -0.002 0.000 0.864 135 T HN 0.279 nan 8.240 nan 0.000 0.419 136 G N 1.354 110.152 108.800 -0.003 0.000 2.453 136 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 136 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 136 G C 1.750 176.651 174.900 0.003 0.000 1.201 136 G CA 1.571 46.669 45.100 -0.003 0.000 0.784 136 G HN 0.453 nan 8.290 nan 0.000 0.545 137 T N 0.987 115.541 114.554 0.000 0.000 2.685 137 T HA -0.124 4.226 4.350 0.000 0.000 0.268 137 T C 2.416 177.124 174.700 0.014 0.000 1.034 137 T CA 1.772 63.874 62.100 0.004 0.000 1.149 137 T CB -0.632 68.236 68.868 0.001 0.000 0.860 137 T HN 0.388 nan 8.240 nan 0.000 0.449 138 G N 0.916 109.724 108.800 0.014 0.000 2.394 138 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 138 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 138 G C 1.938 176.851 174.900 0.022 0.000 1.165 138 G CA 1.185 46.296 45.100 0.019 0.000 0.784 138 G HN 0.634 nan 8.290 nan 0.000 0.535 139 S N 1.088 116.798 115.700 0.017 0.000 2.388 139 S HA 0.288 4.758 4.470 0.000 0.000 0.223 139 S C 2.663 177.277 174.600 0.023 0.000 1.034 139 S CA 1.310 59.519 58.200 0.016 0.000 0.963 139 S CB -0.558 62.648 63.200 0.010 0.000 0.827 139 S HN 0.607 nan 8.310 nan 0.000 0.481 140 A N 3.511 126.346 122.820 0.025 0.000 1.909 140 A HA -0.121 4.199 4.320 0.000 0.000 0.221 140 A C 0.174 177.788 177.584 0.050 0.000 1.223 140 A CA 2.290 54.347 52.037 0.034 0.000 0.658 140 A CB -2.116 16.903 19.000 0.031 0.000 0.831 140 A HN 0.555 nan 8.150 nan 0.000 0.462 141 P HA -0.086 nan 4.420 nan 0.000 0.215 141 P C 1.703 179.050 177.300 0.078 0.000 1.157 141 P CA 1.432 64.605 63.100 0.122 0.000 0.863 141 P CB -0.162 31.624 31.700 0.144 0.000 0.787 142 V N -0.274 119.658 119.914 0.030 0.000 2.282 142 V HA -0.238 3.882 4.120 0.000 0.000 0.249 142 V C 2.458 178.531 176.094 -0.035 0.000 1.057 142 V CA 1.951 64.237 62.300 -0.023 0.000 1.032 142 V CB -1.375 30.442 31.823 -0.011 0.000 0.645 142 V HN -0.039 nan 8.190 nan 0.000 0.447 143 V N 0.269 120.179 119.914 -0.006 0.000 2.287 143 V HA -0.313 3.807 4.120 0.000 0.000 0.248 143 V C 2.743 178.833 176.094 -0.007 0.000 1.053 143 V CA 2.188 64.486 62.300 -0.004 0.000 1.027 143 V CB -1.318 30.512 31.823 0.012 0.000 0.646 143 V HN 0.579 nan 8.190 nan 0.000 0.447 144 A N -0.430 122.400 122.820 0.015 0.000 1.892 144 A HA -0.345 3.975 4.320 0.000 0.000 0.218 144 A C 2.299 179.882 177.584 -0.002 0.000 1.188 144 A CA 2.397 54.453 52.037 0.032 0.000 0.631 144 A CB -0.652 18.404 19.000 0.093 0.000 0.822 144 A HN 0.660 nan 8.150 nan 0.000 0.447 145 E N -0.340 119.803 120.200 -0.095 0.000 2.058 145 E HA -0.190 4.160 4.350 0.000 0.000 0.194 145 E C 1.928 178.454 176.600 -0.123 0.000 0.997 145 E CA 1.411 57.666 56.400 -0.243 0.000 0.801 145 E CB -0.250 29.094 29.700 -0.594 0.000 0.746 145 E HN 0.677 nan 8.360 nan 0.000 0.450 146 I N 0.452 120.967 120.570 -0.091 0.000 2.163 146 I HA -0.292 3.878 4.170 0.000 0.000 0.243 146 I C 2.747 178.845 176.117 -0.033 0.000 1.085 146 I CA 1.178 62.446 61.300 -0.054 0.000 1.347 146 I CB -0.462 37.515 38.000 -0.038 0.000 1.044 146 I HN 0.168 nan 8.210 nan 0.000 0.408 147 S N 0.724 116.410 115.700 -0.024 0.000 2.359 147 S HA -0.270 4.200 4.470 0.000 0.000 0.223 147 S C 2.136 176.728 174.600 -0.012 0.000 1.039 147 S CA 1.715 59.907 58.200 -0.013 0.000 1.042 147 S CB -0.184 63.010 63.200 -0.011 0.000 0.915 147 S HN 0.290 nan 8.310 nan 0.000 0.439 148 K N 0.426 120.818 120.400 -0.012 0.000 2.063 148 K HA -0.081 4.239 4.320 0.000 0.000 0.208 148 K C 2.326 178.922 176.600 -0.007 0.000 1.048 148 K CA 1.348 57.633 56.287 -0.004 0.000 0.928 148 K CB -0.162 32.346 32.500 0.013 0.000 0.713 148 K HN 0.348 nan 8.250 nan 0.000 0.442 149 K N 0.799 121.188 120.400 -0.018 0.000 2.103 149 K HA -0.142 4.178 4.320 0.000 0.000 0.207 149 K C 1.885 178.480 176.600 -0.009 0.000 1.048 149 K CA 1.438 57.715 56.287 -0.017 0.000 0.930 149 K CB -0.226 32.257 32.500 -0.028 0.000 0.716 149 K HN 0.363 nan 8.250 nan 0.000 0.444 150 I N -2.592 117.974 120.570 -0.008 0.000 3.680 150 I HA 0.180 4.350 4.170 0.000 0.000 0.306 150 I C 0.767 176.887 176.117 0.004 0.000 1.260 150 I CA 0.518 61.816 61.300 -0.002 0.000 1.201 150 I CB -0.295 37.704 38.000 -0.002 0.000 1.009 150 I HN 0.214 nan 8.210 nan 0.000 0.467 151 G N 1.295 110.098 108.800 0.004 0.000 2.189 151 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 151 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 151 G C 0.480 175.390 174.900 0.016 0.000 0.975 151 G CA 0.157 45.264 45.100 0.010 0.000 0.644 151 G HN 0.990 nan 8.290 nan 0.000 0.537 152 A N -0.154 122.673 122.820 0.012 0.000 2.386 152 A HA 0.641 4.961 4.320 0.000 0.000 0.248 152 A C 0.759 178.346 177.584 0.004 0.000 1.082 152 A CA 0.081 52.128 52.037 0.017 0.000 0.789 152 A CB 0.549 19.551 19.000 0.004 0.000 1.025 152 A HN 1.323 nan 8.150 nan 0.000 0.490 153 L N 2.361 123.592 121.223 0.013 0.000 2.407 153 L HA 0.204 4.544 4.340 0.000 0.000 0.282 153 L C -0.197 176.614 176.870 -0.099 0.000 1.110 153 L CA -0.086 54.734 54.840 -0.033 0.000 0.863 153 L CB -0.013 42.032 42.059 -0.023 0.000 1.207 153 L HN 0.746 nan 8.230 nan 0.000 0.454 154 T N 4.458 118.960 114.554 -0.086 0.000 2.794 154 T HA 0.363 4.713 4.350 0.000 0.000 0.296 154 T C -0.199 174.418 174.700 -0.139 0.000 0.949 154 T CA -0.234 61.805 62.100 -0.102 0.000 1.101 154 T CB 1.319 70.166 68.868 -0.034 0.000 0.905 154 T HN 0.381 nan 8.240 nan 0.000 0.516 155 V N 2.856 122.644 119.914 -0.211 0.000 2.509 155 V HA 0.621 4.741 4.120 0.000 0.000 0.289 155 V C 0.042 176.125 176.094 -0.017 0.000 1.026 155 V CA -1.081 61.113 62.300 -0.177 0.000 0.872 155 V CB 1.419 32.989 31.823 -0.422 0.000 1.017 155 V HN 1.075 nan 8.190 nan 0.000 0.436 156 A N 4.244 127.093 122.820 0.047 0.000 2.304 156 A HA 0.855 5.175 4.320 0.000 0.000 0.301 156 A C -0.358 177.297 177.584 0.118 0.000 1.132 156 A CA -0.458 51.633 52.037 0.090 0.000 0.819 156 A CB 1.448 20.486 19.000 0.064 0.000 1.094 156 A HN 0.873 nan 8.150 nan 0.000 0.492 157 V N 3.397 123.380 119.914 0.116 0.000 2.462 157 V HA 0.316 4.437 4.120 0.000 0.000 0.257 157 V C -0.139 175.980 176.094 0.042 0.000 0.944 157 V CA -0.297 62.057 62.300 0.089 0.000 0.903 157 V CB 0.296 32.184 31.823 0.109 0.000 1.128 157 V HN 0.953 nan 8.190 nan 0.000 0.486 158 V N 0.598 120.526 119.914 0.024 0.000 2.850 158 V HA 0.960 5.080 4.120 0.000 0.000 0.315 158 V C 0.307 176.383 176.094 -0.031 0.000 1.064 158 V CA -0.227 62.069 62.300 -0.006 0.000 0.979 158 V CB 1.941 33.759 31.823 -0.008 0.000 1.039 158 V HN 0.673 nan 8.190 nan 0.000 0.452 159 T N 1.173 115.696 114.554 -0.052 0.000 2.952 159 T HA 0.791 5.141 4.350 0.000 0.000 0.286 159 T C -0.756 173.888 174.700 -0.094 0.000 1.024 159 T CA -0.728 61.322 62.100 -0.082 0.000 1.029 159 T CB 1.543 70.350 68.868 -0.102 0.000 1.094 159 T HN 0.608 nan 8.240 nan 0.000 0.515 160 L N 2.409 123.558 121.223 -0.122 0.000 2.334 160 L HA 0.595 4.935 4.340 0.000 0.000 0.273 160 L C -2.127 174.662 176.870 -0.136 0.000 1.013 160 L CA -2.395 52.375 54.840 -0.116 0.000 0.816 160 L CB 1.445 43.432 42.059 -0.119 0.000 1.278 160 L HN 0.575 nan 8.230 nan 0.000 0.431 161 P HA 0.050 nan 4.420 nan 0.000 0.269 161 P C -0.456 176.854 177.300 0.017 0.000 1.215 161 P CA -0.137 62.971 63.100 0.012 0.000 0.780 161 P CB 0.357 32.106 31.700 0.080 0.000 0.898 162 F N 0.433 120.455 119.950 0.119 0.000 2.490 162 F HA -0.050 4.477 4.527 0.000 0.000 0.336 162 F C 2.124 177.980 175.800 0.093 0.000 1.178 162 F CA 0.016 58.090 58.000 0.124 0.000 1.301 162 F CB -0.071 39.011 39.000 0.136 0.000 1.175 162 F HN 0.056 nan 8.300 nan 0.000 0.593 163 V N 2.053 122.160 119.914 0.321 0.000 2.515 163 V HA -0.321 3.799 4.120 0.000 0.000 0.250 163 V C 2.149 178.318 176.094 0.125 0.000 1.058 163 V CA 1.781 64.181 62.300 0.168 0.000 1.064 163 V CB -0.738 31.158 31.823 0.121 0.000 0.675 163 V HN 0.790 nan 8.190 nan 0.000 0.461 164 M N -0.228 119.449 119.600 0.127 0.000 2.195 164 M HA -0.246 4.234 4.480 0.000 0.000 0.260 164 M C 2.034 178.366 176.300 0.054 0.000 1.066 164 M CA 1.841 57.164 55.300 0.038 0.000 1.089 164 M CB -0.608 31.967 32.600 -0.041 0.000 1.377 164 M HN 0.415 nan 8.290 nan 0.000 0.411 165 E N 0.309 120.578 120.200 0.115 0.000 2.409 165 E HA 0.121 4.471 4.350 0.000 0.000 0.198 165 E C 0.951 177.600 176.600 0.081 0.000 1.024 165 E CA 0.271 56.740 56.400 0.114 0.000 0.861 165 E CB -0.058 29.751 29.700 0.183 0.000 0.788 165 E HN 0.600 nan 8.360 nan 0.000 0.521 166 G N 1.136 109.978 108.800 0.070 0.000 2.661 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.685 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.685 166 G C 0.039 174.965 174.900 0.044 0.000 1.298 166 G CA -0.105 45.024 45.100 0.048 0.000 0.855 166 G HN 0.082 nan 8.290 nan 0.000 0.560 167 K N -0.738 119.681 120.400 0.031 0.000 1.984 167 K HA 0.072 4.392 4.320 0.000 0.000 0.209 167 K C 2.771 179.385 176.600 0.023 0.000 1.046 167 K CA 2.027 58.329 56.287 0.025 0.000 0.934 167 K CB -0.453 32.058 32.500 0.019 0.000 0.717 167 K HN 0.451 nan 8.250 nan 0.000 0.438 168 V N 1.404 121.332 119.914 0.023 0.000 2.278 168 V HA -0.319 3.801 4.120 0.000 0.000 0.251 168 V C 2.464 178.573 176.094 0.024 0.000 1.062 168 V CA 2.111 64.424 62.300 0.022 0.000 1.038 168 V CB -0.552 31.285 31.823 0.022 0.000 0.646 168 V HN 0.320 nan 8.190 nan 0.000 0.447 169 R N -0.584 119.936 120.500 0.034 0.000 2.080 169 R HA -0.164 4.176 4.340 0.000 0.000 0.236 169 R C 2.181 178.496 176.300 0.025 0.000 1.137 169 R CA 2.292 58.416 56.100 0.039 0.000 0.943 169 R CB -0.802 29.538 30.300 0.066 0.000 0.846 169 R HN 0.504 nan 8.270 nan 0.000 0.431 170 M N 0.468 120.083 119.600 0.024 0.000 2.108 170 M HA -0.143 4.337 4.480 0.000 0.000 0.261 170 M C 1.860 178.151 176.300 -0.015 0.000 1.066 170 M CA 1.858 57.160 55.300 0.002 0.000 1.107 170 M CB -0.312 32.292 32.600 0.008 0.000 1.356 170 M HN -0.016 nan 8.290 nan 0.000 0.406 171 K N 0.266 120.664 120.400 -0.003 0.000 2.020 171 K HA -0.173 4.147 4.320 0.000 0.000 0.212 171 K C 1.528 178.121 176.600 -0.012 0.000 1.050 171 K CA 2.597 58.880 56.287 -0.006 0.000 0.929 171 K CB -0.713 31.790 32.500 0.005 0.000 0.714 171 K HN 0.691 nan 8.250 nan 0.000 0.443 172 N N -0.375 118.323 118.700 -0.004 0.000 2.120 172 N HA -0.159 4.581 4.740 0.000 0.000 0.188 172 N C 1.750 177.249 175.510 -0.019 0.000 1.024 172 N CA 0.891 53.939 53.050 -0.004 0.000 0.852 172 N CB -0.251 38.239 38.487 0.005 0.000 1.003 172 N HN 0.348 nan 8.380 nan 0.000 0.424 173 A N 1.355 124.159 122.820 -0.028 0.000 1.908 173 A HA -0.176 4.144 4.320 0.000 0.000 0.218 173 A C 2.148 179.677 177.584 -0.093 0.000 1.181 173 A CA 1.327 53.333 52.037 -0.051 0.000 0.627 173 A CB -0.309 18.659 19.000 -0.053 0.000 0.818 173 A HN 0.138 nan 8.150 nan 0.000 0.445 174 M N -0.409 119.127 119.600 -0.106 0.000 2.064 174 M HA -0.118 4.362 4.480 0.000 0.000 0.260 174 M C 1.965 178.202 176.300 -0.106 0.000 1.073 174 M CA 1.672 56.869 55.300 -0.172 0.000 1.124 174 M CB -1.787 30.729 32.600 -0.140 0.000 1.326 174 M HN 0.537 nan 8.290 nan 0.000 0.410 175 E N -0.133 120.045 120.200 -0.036 0.000 2.114 175 E HA -0.189 4.161 4.350 0.000 0.000 0.199 175 E C 2.027 178.632 176.600 0.008 0.000 1.008 175 E CA 1.312 57.715 56.400 0.006 0.000 0.810 175 E CB -0.495 29.213 29.700 0.013 0.000 0.739 175 E HN 0.665 nan 8.360 nan 0.000 0.456 176 G N 1.472 110.266 108.800 -0.009 0.000 2.446 176 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 176 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 176 G C 1.547 176.449 174.900 0.003 0.000 1.168 176 G CA 0.720 45.821 45.100 0.002 0.000 0.771 176 G HN 0.156 nan 8.290 nan 0.000 0.551 177 L N 0.847 122.042 121.223 -0.047 0.000 2.043 177 L HA -0.097 4.243 4.340 0.000 0.000 0.212 177 L C 2.614 179.542 176.870 0.096 0.000 1.075 177 L CA 2.654 57.459 54.840 -0.059 0.000 0.752 177 L CB -0.635 41.242 42.059 -0.303 0.000 0.891 177 L HN 0.361 nan 8.230 nan 0.000 0.432 178 E N -0.046 120.232 120.200 0.131 0.000 2.005 178 E HA -0.251 4.099 4.350 0.000 0.000 0.198 178 E C 2.319 178.981 176.600 0.102 0.000 1.010 178 E CA 1.862 58.409 56.400 0.244 0.000 0.825 178 E CB -0.312 29.494 29.700 0.178 0.000 0.769 178 E HN 0.378 nan 8.360 nan 0.000 0.456 179 R N -0.428 120.102 120.500 0.049 0.000 2.162 179 R HA -0.246 4.094 4.340 0.000 0.000 0.245 179 R C 2.499 178.780 176.300 -0.032 0.000 1.129 179 R CA 1.831 57.933 56.100 0.003 0.000 0.940 179 R CB -1.033 29.298 30.300 0.052 0.000 0.875 179 R HN 0.256 nan 8.270 nan 0.000 0.437 180 L N 1.608 122.854 121.223 0.038 0.000 2.021 180 L HA -0.263 4.077 4.340 0.000 0.000 0.215 180 L C 2.386 179.266 176.870 0.016 0.000 1.074 180 L CA 1.926 56.799 54.840 0.054 0.000 0.760 180 L CB -0.509 41.587 42.059 0.062 0.000 0.889 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 K N -0.941 119.481 120.400 0.036 0.000 2.074 181 K HA -0.275 4.045 4.320 0.000 0.000 0.209 181 K C 2.021 178.570 176.600 -0.085 0.000 1.048 181 K CA 2.056 58.351 56.287 0.014 0.000 0.926 181 K CB -0.152 32.378 32.500 0.050 0.000 0.713 181 K HN 0.518 nan 8.250 nan 0.000 0.444 182 Q N -0.915 118.759 119.800 -0.210 0.000 2.291 182 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 182 Q C 0.421 176.191 176.000 -0.384 0.000 0.976 182 Q CA 0.964 56.552 55.803 -0.358 0.000 0.875 182 Q CB 0.113 28.524 28.738 -0.545 0.000 0.927 182 Q HN 0.463 nan 8.270 nan 0.000 0.450 183 H N -0.846 118.232 119.070 0.014 0.000 2.492 183 H HA 0.343 4.899 4.556 0.000 0.000 0.264 183 H C -0.377 174.951 175.328 0.001 0.000 1.150 183 H CA 0.028 56.080 56.048 0.006 0.000 0.962 183 H CB 0.433 30.200 29.762 0.008 0.000 1.766 183 H HN -0.017 nan 8.280 nan 0.000 0.589 184 T N -0.590 114.002 114.554 0.063 0.000 2.901 184 T HA 0.209 4.559 4.350 0.000 0.000 0.293 184 T C 0.641 175.346 174.700 0.009 0.000 1.084 184 T CA -0.645 61.476 62.100 0.035 0.000 1.008 184 T CB 2.643 71.530 68.868 0.032 0.000 1.170 184 T HN 0.057 nan 8.240 nan 0.000 0.509 185 D N 0.617 121.010 120.400 -0.011 0.000 2.380 185 D HA 0.116 4.756 4.640 0.000 0.000 0.212 185 D C 0.563 176.849 176.300 -0.023 0.000 1.021 185 D CA 0.772 54.758 54.000 -0.023 0.000 0.884 185 D CB 0.872 41.646 40.800 -0.042 0.000 1.001 185 D HN 0.601 nan 8.370 nan 0.000 0.506 186 T N 0.789 115.333 114.554 -0.016 0.000 3.755 186 T HA 0.235 4.585 4.350 0.000 0.000 0.327 186 T C -1.685 173.029 174.700 0.023 0.000 0.801 186 T CA -0.718 61.383 62.100 0.001 0.000 1.026 186 T CB 0.117 68.982 68.868 -0.005 0.000 1.040 186 T HN -0.151 nan 8.240 nan 0.000 0.470 187 L N 6.069 127.316 121.223 0.039 0.000 2.281 187 L HA 0.725 5.065 4.340 0.000 0.000 0.285 187 L C -0.747 176.164 176.870 0.068 0.000 1.074 187 L CA -0.102 54.774 54.840 0.060 0.000 0.817 187 L CB 0.960 43.066 42.059 0.078 0.000 1.168 187 L HN 0.527 nan 8.230 nan 0.000 0.434 188 V N 6.436 126.392 119.914 0.070 0.000 2.357 188 V HA 0.519 4.639 4.120 0.000 0.000 0.284 188 V C -0.298 175.822 176.094 0.045 0.000 1.018 188 V CA -0.647 61.691 62.300 0.063 0.000 0.841 188 V CB 1.628 33.497 31.823 0.077 0.000 0.991 188 V HN 0.612 nan 8.190 nan 0.000 0.437 189 V N 3.515 123.448 119.914 0.032 0.000 2.628 189 V HA 0.768 4.888 4.120 0.000 0.000 0.306 189 V C -0.708 175.378 176.094 -0.014 0.000 1.045 189 V CA -0.875 61.425 62.300 0.001 0.000 0.905 189 V CB 1.800 33.614 31.823 -0.015 0.000 0.997 189 V HN 0.581 nan 8.190 nan 0.000 0.436 190 I N 4.644 125.190 120.570 -0.039 0.000 2.406 190 I HA 0.582 4.752 4.170 0.000 0.000 0.290 190 I C -2.619 173.443 176.117 -0.091 0.000 0.999 190 I CA -2.193 59.074 61.300 -0.056 0.000 1.124 190 I CB 2.085 40.047 38.000 -0.064 0.000 1.289 190 I HN 0.456 nan 8.210 nan 0.000 0.441 191 P HA 0.343 nan 4.420 nan 0.000 0.234 191 P C 0.222 177.410 177.300 -0.186 0.000 1.799 191 P CA -0.384 62.646 63.100 -0.117 0.000 1.118 191 P CB 0.200 31.860 31.700 -0.067 0.000 1.827 192 N N 1.549 120.061 118.700 -0.312 0.000 2.165 192 N HA -0.322 4.418 4.740 0.000 0.000 0.198 192 N C 1.612 176.746 175.510 -0.628 0.000 0.999 192 N CA 1.256 53.951 53.050 -0.592 0.000 0.893 192 N CB -0.052 37.839 38.487 -0.994 0.000 1.025 192 N HN 0.396 nan 8.380 nan 0.000 0.456 193 E N 1.482 121.464 120.200 -0.363 0.000 2.085 193 E HA -0.160 4.190 4.350 0.000 0.000 0.194 193 E C 1.328 178.002 176.600 0.123 0.000 0.994 193 E CA 1.295 57.722 56.400 0.044 0.000 0.801 193 E CB 0.074 29.835 29.700 0.103 0.000 0.743 193 E HN 0.103 nan 8.360 nan 0.000 0.453 194 K N 0.017 120.428 120.400 0.019 0.000 2.442 194 K HA -0.118 4.202 4.320 0.000 0.000 0.199 194 K C 1.717 178.335 176.600 0.030 0.000 1.044 194 K CA 0.327 56.638 56.287 0.041 0.000 0.941 194 K CB -0.246 32.256 32.500 0.004 0.000 0.759 194 K HN 0.210 nan 8.250 nan 0.000 0.472 195 L N -0.238 120.960 121.223 -0.041 0.000 2.131 195 L HA -0.099 4.241 4.340 0.000 0.000 0.210 195 L C 1.775 178.617 176.870 -0.046 0.000 1.092 195 L CA 1.450 56.236 54.840 -0.090 0.000 0.759 195 L CB -0.745 41.203 42.059 -0.184 0.000 0.903 195 L HN 0.039 nan 8.230 nan 0.000 0.435 196 F N -0.318 119.709 119.950 0.127 0.000 2.604 196 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 196 F C 2.325 178.157 175.800 0.053 0.000 1.131 196 F CA 0.571 58.625 58.000 0.090 0.000 1.457 196 F CB -0.498 38.559 39.000 0.096 0.000 1.095 196 F HN 0.227 nan 8.300 nan 0.000 0.574 197 E N -0.327 119.994 120.200 0.202 0.000 2.435 197 E HA -0.028 4.322 4.350 0.000 0.000 0.195 197 E C 1.925 178.578 176.600 0.087 0.000 1.029 197 E CA 0.406 56.880 56.400 0.123 0.000 0.865 197 E CB 0.156 29.909 29.700 0.088 0.000 0.833 197 E HN 0.427 nan 8.360 nan 0.000 0.510 198 I N -0.714 119.904 120.570 0.080 0.000 3.341 198 I HA 0.019 4.189 4.170 0.000 0.000 0.243 198 I C 0.954 177.108 176.117 0.060 0.000 1.094 198 I CA -0.011 61.319 61.300 0.050 0.000 1.507 198 I CB 0.343 38.356 38.000 0.022 0.000 1.441 198 I HN -0.131 nan 8.210 nan 0.000 0.465 199 V N 2.031 121.982 119.914 0.061 0.000 2.953 199 V HA 0.241 4.362 4.120 0.000 0.000 0.304 199 V C -2.104 174.087 176.094 0.162 0.000 1.073 199 V CA -1.597 60.746 62.300 0.072 0.000 1.064 199 V CB 1.401 33.234 31.823 0.017 0.000 1.047 199 V HN -0.011 nan 8.190 nan 0.000 0.478 200 P HA 0.142 nan 4.420 nan 0.000 0.274 200 P C -0.849 176.583 177.300 0.221 0.000 1.256 200 P CA -0.436 62.750 63.100 0.143 0.000 0.795 200 P CB 0.308 32.054 31.700 0.076 0.000 1.038 201 N N 1.569 120.328 118.700 0.098 0.000 2.411 201 N HA 0.108 4.848 4.740 0.000 0.000 0.261 201 N C -0.023 175.515 175.510 0.046 0.000 1.248 201 N CA 0.898 53.939 53.050 -0.014 0.000 0.885 201 N CB -0.133 38.293 38.487 -0.102 0.000 1.062 201 N HN 0.414 nan 8.380 nan 0.000 0.471 202 M N -0.343 119.309 119.600 0.087 0.000 2.644 202 M HA 0.562 5.042 4.480 0.000 0.000 0.273 202 M C -3.058 173.229 176.300 -0.022 0.000 1.253 202 M CA -1.887 53.444 55.300 0.051 0.000 0.852 202 M CB 1.585 34.236 32.600 0.085 0.000 1.708 202 M HN -0.013 nan 8.290 nan 0.000 0.471 203 P HA 0.061 nan 4.420 nan 0.000 0.269 203 P C 0.629 177.803 177.300 -0.210 0.000 1.209 203 P CA -0.595 62.433 63.100 -0.119 0.000 0.776 203 P CB 0.589 32.236 31.700 -0.088 0.000 0.876 204 L N 2.475 123.516 121.223 -0.302 0.000 2.349 204 L HA -0.188 4.152 4.340 0.000 0.000 0.220 204 L C 1.752 178.221 176.870 -0.668 0.000 1.130 204 L CA 1.965 56.459 54.840 -0.576 0.000 0.791 204 L CB -0.469 41.282 42.059 -0.512 0.000 0.918 204 L HN 0.495 nan 8.230 nan 0.000 0.444 205 K N -0.373 119.838 120.400 -0.314 0.000 2.031 205 K HA -0.181 4.139 4.320 0.000 0.000 0.205 205 K C 2.003 178.567 176.600 -0.060 0.000 1.049 205 K CA 1.034 57.242 56.287 -0.131 0.000 0.939 205 K CB 0.066 32.543 32.500 -0.039 0.000 0.717 205 K HN 0.247 nan 8.250 nan 0.000 0.438 206 L N 1.083 122.258 121.223 -0.081 0.000 2.240 206 L HA 0.052 4.392 4.340 0.000 0.000 0.211 206 L C 2.429 179.274 176.870 -0.042 0.000 1.106 206 L CA 1.512 56.336 54.840 -0.027 0.000 0.793 206 L CB -1.040 41.006 42.059 -0.021 0.000 0.927 206 L HN 0.230 nan 8.230 nan 0.000 0.446 207 A N -0.730 121.983 122.820 -0.178 0.000 1.908 207 A HA -0.213 4.107 4.320 0.000 0.000 0.218 207 A C 2.128 179.748 177.584 0.060 0.000 1.181 207 A CA 1.425 53.306 52.037 -0.261 0.000 0.627 207 A CB -0.789 17.713 19.000 -0.830 0.000 0.818 207 A HN 0.292 nan 8.150 nan 0.000 0.445 208 F N 0.565 120.527 119.950 0.020 0.000 2.161 208 F HA -0.136 4.391 4.527 0.000 0.000 0.300 208 F C 2.235 178.073 175.800 0.063 0.000 1.089 208 F CA 1.292 59.361 58.000 0.115 0.000 1.282 208 F CB -0.429 38.616 39.000 0.076 0.000 1.010 208 F HN 0.136 nan 8.300 nan 0.000 0.485 209 K N 0.221 120.757 120.400 0.225 0.000 2.057 209 K HA -0.090 4.230 4.320 0.000 0.000 0.207 209 K C 2.348 179.001 176.600 0.088 0.000 1.049 209 K CA 1.008 57.366 56.287 0.120 0.000 0.931 209 K CB -1.213 31.332 32.500 0.075 0.000 0.714 209 K HN 0.159 nan 8.250 nan 0.000 0.440 210 V N 1.834 121.797 119.914 0.081 0.000 2.255 210 V HA -0.276 3.844 4.120 0.000 0.000 0.247 210 V C 2.514 178.640 176.094 0.054 0.000 1.051 210 V CA 2.125 64.452 62.300 0.046 0.000 1.018 210 V CB -0.953 30.879 31.823 0.014 0.000 0.641 210 V HN 0.316 nan 8.190 nan 0.000 0.445 211 A N -0.243 122.645 122.820 0.112 0.000 1.883 211 A HA -0.303 4.017 4.320 0.000 0.000 0.217 211 A C 2.021 179.626 177.584 0.036 0.000 1.186 211 A CA 2.126 54.206 52.037 0.072 0.000 0.624 211 A CB -0.791 18.295 19.000 0.144 0.000 0.822 211 A HN 0.585 nan 8.150 nan 0.000 0.444 212 D N -0.538 119.895 120.400 0.055 0.000 2.154 212 D HA -0.217 4.423 4.640 0.000 0.000 0.190 212 D C 1.857 178.158 176.300 0.001 0.000 1.003 212 D CA 1.955 55.964 54.000 0.016 0.000 0.849 212 D CB -0.336 40.480 40.800 0.026 0.000 0.942 212 D HN 0.531 nan 8.370 nan 0.000 0.446 213 E N 0.539 120.743 120.200 0.007 0.000 2.013 213 E HA -0.153 4.197 4.350 0.000 0.000 0.202 213 E C 2.315 178.905 176.600 -0.016 0.000 1.018 213 E CA 0.784 57.181 56.400 -0.005 0.000 0.834 213 E CB -0.536 29.163 29.700 -0.001 0.000 0.770 213 E HN 0.020 nan 8.360 nan 0.000 0.459 214 V N 0.831 120.736 119.914 -0.015 0.000 2.252 214 V HA -0.359 3.761 4.120 0.000 0.000 0.255 214 V C 2.539 178.616 176.094 -0.029 0.000 1.071 214 V CA 2.254 64.540 62.300 -0.024 0.000 1.050 214 V CB -0.704 31.102 31.823 -0.028 0.000 0.654 214 V HN 0.320 nan 8.190 nan 0.000 0.448 215 L N -1.079 120.127 121.223 -0.029 0.000 1.990 215 L HA -0.242 4.098 4.340 0.000 0.000 0.213 215 L C 2.451 179.297 176.870 -0.040 0.000 1.072 215 L CA 1.602 56.422 54.840 -0.034 0.000 0.755 215 L CB -0.503 41.535 42.059 -0.035 0.000 0.889 215 L HN 0.278 nan 8.230 nan 0.000 0.432 216 I N -0.293 120.254 120.570 -0.038 0.000 2.069 216 I HA -0.346 3.824 4.170 0.000 0.000 0.237 216 I C 2.397 178.484 176.117 -0.051 0.000 1.053 216 I CA 1.429 62.703 61.300 -0.044 0.000 1.311 216 I CB -1.677 36.303 38.000 -0.034 0.000 1.030 216 I HN 0.400 nan 8.210 nan 0.000 0.398 217 N N 0.984 119.657 118.700 -0.045 0.000 2.005 217 N HA -0.229 4.511 4.740 0.000 0.000 0.199 217 N C 1.833 177.313 175.510 -0.050 0.000 1.054 217 N CA 2.332 55.352 53.050 -0.050 0.000 0.864 217 N CB -0.250 38.210 38.487 -0.044 0.000 1.063 217 N HN 0.387 nan 8.380 nan 0.000 0.428 218 A N 0.911 123.708 122.820 -0.039 0.000 1.859 218 A HA -0.186 4.134 4.320 0.000 0.000 0.218 218 A C 2.682 180.234 177.584 -0.054 0.000 1.209 218 A CA 2.573 54.594 52.037 -0.028 0.000 0.639 218 A CB -1.232 17.759 19.000 -0.015 0.000 0.835 218 A HN 0.211 nan 8.150 nan 0.000 0.450 219 V N 0.233 120.095 119.914 -0.087 0.000 2.261 219 V HA -0.292 3.828 4.120 0.000 0.000 0.246 219 V C 2.604 178.549 176.094 -0.249 0.000 1.047 219 V CA 2.565 64.750 62.300 -0.192 0.000 1.015 219 V CB -0.727 30.998 31.823 -0.163 0.000 0.642 219 V HN 0.721 nan 8.190 nan 0.000 0.446 220 K N 0.091 120.400 120.400 -0.151 0.000 2.009 220 K HA -0.172 4.148 4.320 0.000 0.000 0.210 220 K C 2.207 178.767 176.600 -0.067 0.000 1.049 220 K CA 1.809 58.026 56.287 -0.118 0.000 0.929 220 K CB -0.806 31.651 32.500 -0.070 0.000 0.714 220 K HN 0.470 nan 8.250 nan 0.000 0.440 221 G N 1.792 110.573 108.800 -0.031 0.000 2.529 221 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 221 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 221 G C 1.544 176.547 174.900 0.171 0.000 1.177 221 G CA 1.136 46.278 45.100 0.070 0.000 0.773 221 G HN 0.267 nan 8.290 nan 0.000 0.573 222 L N -0.202 121.040 121.223 0.032 0.000 1.989 222 L HA -0.125 4.215 4.340 0.000 0.000 0.211 222 L C 3.092 179.969 176.870 0.011 0.000 1.071 222 L CA 0.954 55.821 54.840 0.044 0.000 0.749 222 L CB -0.524 41.553 42.059 0.030 0.000 0.890 222 L HN 0.148 nan 8.230 nan 0.000 0.431 223 V N -0.030 119.769 119.914 -0.192 0.000 2.233 223 V HA -0.317 3.803 4.120 0.000 0.000 0.247 223 V C 2.301 178.391 176.094 -0.008 0.000 1.050 223 V CA 2.021 64.241 62.300 -0.133 0.000 1.010 223 V CB -0.510 31.136 31.823 -0.296 0.000 0.637 223 V HN 0.488 nan 8.190 nan 0.000 0.444 224 E N -0.267 119.934 120.200 0.002 0.000 2.333 224 E HA -0.213 4.137 4.350 0.000 0.000 0.198 224 E C 2.001 178.572 176.600 -0.048 0.000 1.007 224 E CA 0.861 57.282 56.400 0.034 0.000 0.845 224 E CB -0.190 29.574 29.700 0.106 0.000 0.766 224 E HN 0.447 nan 8.360 nan 0.000 0.507 225 L N 0.648 121.799 121.223 -0.119 0.000 2.141 225 L HA -0.113 4.227 4.340 0.000 0.000 0.209 225 L C 1.830 178.588 176.870 -0.187 0.000 1.094 225 L CA 1.535 56.124 54.840 -0.418 0.000 0.763 225 L CB -0.032 41.896 42.059 -0.218 0.000 0.908 225 L HN 0.051 nan 8.230 nan 0.000 0.437 226 I N -1.236 119.311 120.570 -0.038 0.000 2.867 226 I HA -0.088 4.082 4.170 0.000 0.000 0.265 226 I C 1.886 178.017 176.117 0.023 0.000 1.162 226 I CA 1.185 62.507 61.300 0.037 0.000 1.471 226 I CB -0.315 37.781 38.000 0.160 0.000 1.123 226 I HN 0.411 nan 8.210 nan 0.000 0.440 227 T N -2.415 112.143 114.554 0.008 0.000 3.023 227 T HA 0.114 4.464 4.350 0.000 0.000 0.253 227 T C 0.700 175.392 174.700 -0.013 0.000 1.038 227 T CA -0.250 61.849 62.100 -0.002 0.000 0.962 227 T CB 0.130 69.001 68.868 0.004 0.000 1.018 227 T HN 0.006 nan 8.240 nan 0.000 0.521 228 K N 1.793 122.181 120.400 -0.020 0.000 2.185 228 K HA 0.257 4.577 4.320 0.000 0.000 0.269 228 K C -1.107 175.481 176.600 -0.020 0.000 0.987 228 K CA -0.671 55.611 56.287 -0.008 0.000 0.865 228 K CB 0.764 33.278 32.500 0.023 0.000 1.090 228 K HN 0.092 nan 8.250 nan 0.000 0.450 229 D N 2.634 123.028 120.400 -0.010 0.000 2.383 229 D HA 0.175 4.815 4.640 0.000 0.000 0.252 229 D C 0.145 176.444 176.300 -0.002 0.000 1.166 229 D CA 0.349 54.341 54.000 -0.012 0.000 0.879 229 D CB 1.684 42.478 40.800 -0.009 0.000 1.164 229 D HN 0.765 nan 8.370 nan 0.000 0.462 230 G N 0.547 109.342 108.800 -0.009 0.000 3.243 230 G HA2 0.359 4.319 3.960 0.000 0.000 0.248 230 G HA3 0.359 4.319 3.960 0.000 0.000 0.248 230 G C 0.729 175.633 174.900 0.007 0.000 1.267 230 G CA -0.624 44.481 45.100 0.008 0.000 0.906 230 G HN 0.411 nan 8.290 nan 0.000 0.592 231 L N -0.273 120.962 121.223 0.020 0.000 2.552 231 L HA 0.366 4.706 4.340 0.000 0.000 0.227 231 L C 0.297 177.177 176.870 0.016 0.000 1.146 231 L CA 0.717 55.570 54.840 0.022 0.000 0.858 231 L CB -0.435 41.645 42.059 0.035 0.000 0.969 231 L HN 0.112 nan 8.230 nan 0.000 0.451 232 I N -0.979 119.590 120.570 -0.002 0.000 2.828 232 I HA 0.189 4.359 4.170 0.000 0.000 0.302 232 I C -0.504 175.572 176.117 -0.069 0.000 1.101 232 I CA -0.646 60.638 61.300 -0.027 0.000 1.031 232 I CB 2.358 40.340 38.000 -0.031 0.000 1.231 232 I HN -0.046 nan 8.210 nan 0.000 0.427 233 N N 2.689 121.340 118.700 -0.083 0.000 2.499 233 N HA 0.381 5.121 4.740 0.000 0.000 0.281 233 N C -1.041 174.385 175.510 -0.140 0.000 1.098 233 N CA -0.252 52.747 53.050 -0.086 0.000 0.979 233 N CB 2.028 40.479 38.487 -0.060 0.000 1.121 233 N HN 0.216 nan 8.380 nan 0.000 0.466 234 V N 2.264 122.111 119.914 -0.112 0.000 2.380 234 V HA 0.217 4.337 4.120 0.000 0.000 0.286 234 V C -1.136 174.928 176.094 -0.050 0.000 1.015 234 V CA -0.745 61.482 62.300 -0.122 0.000 0.834 234 V CB 1.137 32.885 31.823 -0.125 0.000 1.009 234 V HN 0.672 nan 8.190 nan 0.000 0.428 235 D N 4.385 124.755 120.400 -0.049 0.000 2.317 235 D HA 0.139 4.779 4.640 0.000 0.000 0.252 235 D C 0.765 177.085 176.300 0.034 0.000 1.174 235 D CA -0.166 53.835 54.000 0.002 0.000 0.866 235 D CB 0.976 41.764 40.800 -0.020 0.000 1.127 235 D HN 0.500 nan 8.370 nan 0.000 0.467 236 F N 4.210 124.136 119.950 -0.039 0.000 2.307 236 F HA -0.140 4.387 4.527 0.000 0.000 0.301 236 F C 1.926 177.711 175.800 -0.026 0.000 1.076 236 F CA 1.462 59.445 58.000 -0.028 0.000 1.383 236 F CB -0.030 38.957 39.000 -0.022 0.000 1.055 236 F HN 0.501 nan 8.300 nan 0.000 0.526 237 A N -0.304 122.488 122.820 -0.047 0.000 1.969 237 A HA -0.146 4.174 4.320 0.000 0.000 0.218 237 A C 1.992 179.470 177.584 -0.177 0.000 1.169 237 A CA 1.843 53.812 52.037 -0.114 0.000 0.635 237 A CB -0.698 18.290 19.000 -0.020 0.000 0.810 237 A HN 0.393 nan 8.150 nan 0.000 0.445 238 D N -0.283 120.030 120.400 -0.144 0.000 2.120 238 D HA -0.061 4.579 4.640 0.000 0.000 0.202 238 D C 2.136 178.334 176.300 -0.170 0.000 0.972 238 D CA 1.344 55.269 54.000 -0.126 0.000 0.837 238 D CB -0.558 40.189 40.800 -0.089 0.000 0.989 238 D HN 0.172 nan 8.370 nan 0.000 0.469 239 V N 1.250 121.036 119.914 -0.213 0.000 2.324 239 V HA -0.278 3.842 4.120 0.000 0.000 0.250 239 V C 2.454 178.361 176.094 -0.310 0.000 1.060 239 V CA 1.751 63.920 62.300 -0.218 0.000 1.042 239 V CB -0.438 31.268 31.823 -0.196 0.000 0.650 239 V HN 0.156 nan 8.190 nan 0.000 0.450 240 K N -0.050 120.034 120.400 -0.528 0.000 2.057 240 K HA -0.140 4.180 4.320 0.000 0.000 0.207 240 K C 2.219 178.673 176.600 -0.243 0.000 1.049 240 K CA 1.431 57.430 56.287 -0.480 0.000 0.931 240 K CB -0.356 31.758 32.500 -0.644 0.000 0.714 240 K HN 0.437 nan 8.250 nan 0.000 0.440 241 A N 0.411 123.114 122.820 -0.194 0.000 1.858 241 A HA -0.120 4.200 4.320 0.000 0.000 0.216 241 A C 2.223 179.753 177.584 -0.089 0.000 1.190 241 A CA 1.779 53.747 52.037 -0.114 0.000 0.617 241 A CB -0.746 18.202 19.000 -0.088 0.000 0.827 241 A HN 0.155 nan 8.150 nan 0.000 0.443 242 V N -0.125 119.738 119.914 -0.087 0.000 2.407 242 V HA -0.261 3.859 4.120 0.000 0.000 0.248 242 V C 2.466 178.529 176.094 -0.052 0.000 1.055 242 V CA 2.091 64.358 62.300 -0.054 0.000 1.049 242 V CB -0.695 31.105 31.823 -0.038 0.000 0.662 242 V HN 0.555 nan 8.190 nan 0.000 0.455 243 M N -0.489 119.064 119.600 -0.078 0.000 2.509 243 M HA 0.062 4.542 4.480 0.000 0.000 0.250 243 M C 1.731 177.989 176.300 -0.070 0.000 1.132 243 M CA 0.351 55.611 55.300 -0.067 0.000 1.080 243 M CB -0.402 32.150 32.600 -0.079 0.000 1.408 243 M HN 0.308 nan 8.290 nan 0.000 0.484 244 N N 2.465 121.117 118.700 -0.080 0.000 2.519 244 N HA -0.105 4.635 4.740 0.000 0.000 0.186 244 N C 0.230 175.713 175.510 -0.044 0.000 1.062 244 N CA 1.008 54.019 53.050 -0.065 0.000 0.910 244 N CB -0.050 38.396 38.487 -0.067 0.000 0.958 244 N HN 0.672 nan 8.380 nan 0.000 0.445 245 N N -2.985 115.692 118.700 -0.039 0.000 2.390 245 N HA 0.156 4.896 4.740 0.000 0.000 0.259 245 N C 1.146 176.643 175.510 -0.023 0.000 1.395 245 N CA -0.168 52.865 53.050 -0.029 0.000 0.852 245 N CB 0.126 38.597 38.487 -0.027 0.000 1.371 245 N HN -0.173 nan 8.380 nan 0.000 0.491 246 G N 0.411 109.198 108.800 -0.020 0.000 2.485 246 G HA2 0.106 4.066 3.960 0.000 0.000 0.221 246 G HA3 0.106 4.066 3.960 0.000 0.000 0.221 246 G C 1.179 176.077 174.900 -0.004 0.000 1.115 246 G CA 0.789 45.884 45.100 -0.008 0.000 0.751 246 G HN 0.731 nan 8.290 nan 0.000 0.567 247 G N -0.260 108.535 108.800 -0.010 0.000 2.602 247 G HA2 -0.321 3.639 3.960 0.000 0.000 0.310 247 G HA3 -0.321 3.639 3.960 0.000 0.000 0.310 247 G C 0.166 175.070 174.900 0.007 0.000 1.183 247 G CA 0.298 45.391 45.100 -0.012 0.000 0.979 247 G HN 0.735 nan 8.290 nan 0.000 0.545 248 L N 1.412 122.642 121.223 0.011 0.000 2.309 248 L HA 0.689 5.029 4.340 0.000 0.000 0.282 248 L C 0.517 177.412 176.870 0.042 0.000 1.036 248 L CA -0.153 54.713 54.840 0.044 0.000 0.806 248 L CB 1.372 43.464 42.059 0.055 0.000 1.220 248 L HN 1.257 nan 8.230 nan 0.000 0.429 249 A N 5.700 128.552 122.820 0.054 0.000 2.498 249 A HA 0.842 5.162 4.320 0.000 0.000 0.298 249 A C -1.099 176.514 177.584 0.048 0.000 1.075 249 A CA -0.645 51.421 52.037 0.047 0.000 0.714 249 A CB 2.106 21.135 19.000 0.048 0.000 1.299 249 A HN 0.727 nan 8.150 nan 0.000 0.407 250 M N 2.840 122.464 119.600 0.040 0.000 2.267 250 M HA 0.361 4.841 4.480 0.000 0.000 0.289 250 M C -0.291 176.026 176.300 0.028 0.000 1.043 250 M CA -0.322 54.998 55.300 0.032 0.000 0.928 250 M CB 1.905 34.523 32.600 0.029 0.000 1.613 250 M HN 0.824 nan 8.290 nan 0.000 0.450 251 I N 1.649 122.232 120.570 0.023 0.000 3.246 251 I HA 0.466 4.636 4.170 0.000 0.000 0.280 251 I C 0.116 176.241 176.117 0.014 0.000 1.239 251 I CA 0.587 61.898 61.300 0.020 0.000 1.336 251 I CB 0.837 38.843 38.000 0.010 0.000 1.383 251 I HN 0.820 nan 8.210 nan 0.000 0.617 252 G N 7.228 116.035 108.800 0.012 0.000 2.267 252 G HA2 0.474 4.434 3.960 0.000 0.000 0.285 252 G HA3 0.474 4.434 3.960 0.000 0.000 0.285 252 G C -1.239 173.664 174.900 0.005 0.000 1.323 252 G CA -0.529 44.576 45.100 0.008 0.000 1.306 252 G HN 0.539 nan 8.290 nan 0.000 0.617 253 I N 1.490 122.059 120.570 -0.002 0.000 2.562 253 I HA 0.879 5.049 4.170 0.000 0.000 0.301 253 I C 0.684 176.797 176.117 -0.006 0.000 1.003 253 I CA -0.887 60.408 61.300 -0.008 0.000 1.127 253 I CB 2.374 40.365 38.000 -0.015 0.000 1.304 253 I HN 0.602 nan 8.210 nan 0.000 0.446 254 G N 3.531 112.325 108.800 -0.009 0.000 2.660 254 G HA2 0.741 4.701 3.960 0.000 0.000 0.290 254 G HA3 0.741 4.701 3.960 0.000 0.000 0.290 254 G C -1.928 172.965 174.900 -0.011 0.000 1.432 254 G CA -0.514 44.581 45.100 -0.007 0.000 0.807 254 G HN 0.758 nan 8.290 nan 0.000 0.485 255 E N -1.402 118.793 120.200 -0.008 0.000 2.431 255 E HA 0.556 4.906 4.350 0.000 0.000 0.287 255 E C -1.436 175.160 176.600 -0.006 0.000 1.032 255 E CA -0.920 55.474 56.400 -0.010 0.000 0.839 255 E CB 1.366 31.057 29.700 -0.015 0.000 1.218 255 E HN 0.671 nan 8.360 nan 0.000 0.424 256 S N 0.164 115.861 115.700 -0.005 0.000 2.632 256 S HA 0.399 4.869 4.470 0.000 0.000 0.289 256 S C -0.900 173.699 174.600 -0.002 0.000 1.115 256 S CA -0.364 57.834 58.200 -0.002 0.000 0.889 256 S CB 1.965 65.164 63.200 -0.001 0.000 1.116 256 S HN 0.686 nan 8.310 nan 0.000 0.486 257 D N 0.595 120.994 120.400 -0.001 0.000 2.473 257 D HA 0.159 4.799 4.640 0.000 0.000 0.242 257 D C 1.018 177.319 176.300 0.000 0.000 1.106 257 D CA 0.503 54.502 54.000 -0.001 0.000 0.854 257 D CB 0.465 41.264 40.800 -0.001 0.000 1.192 257 D HN 0.591 nan 8.370 nan 0.000 0.503 258 S N 0.348 116.048 115.700 0.001 0.000 2.629 258 S HA 0.044 4.514 4.470 0.000 0.000 0.250 258 S C 1.430 176.031 174.600 0.001 0.000 1.318 258 S CA -0.138 58.062 58.200 0.001 0.000 0.970 258 S CB 0.581 63.782 63.200 0.001 0.000 0.996 258 S HN -0.044 nan 8.310 nan 0.000 0.563 259 E N 1.596 121.797 120.200 0.002 0.000 2.017 259 E HA -0.100 4.250 4.350 0.000 0.000 0.193 259 E C 1.126 177.727 176.600 0.002 0.000 0.997 259 E CA 1.205 57.606 56.400 0.002 0.000 0.804 259 E CB -0.317 29.384 29.700 0.002 0.000 0.757 259 E HN 0.747 nan 8.360 nan 0.000 0.448 260 K N 2.530 122.931 120.400 0.002 0.000 3.173 260 K HA 0.107 4.427 4.320 0.000 0.000 0.255 260 K C 1.160 177.761 176.600 0.001 0.000 1.235 260 K CA -0.104 56.184 56.287 0.001 0.000 1.250 260 K CB -0.208 32.293 32.500 0.001 0.000 1.382 260 K HN 0.122 nan 8.250 nan 0.000 0.421 261 R N 0.116 120.617 120.500 0.002 0.000 2.113 261 R HA -0.232 4.108 4.340 0.000 0.000 0.244 261 R C 1.875 178.176 176.300 0.002 0.000 1.142 261 R CA 1.768 57.868 56.100 0.001 0.000 0.953 261 R CB -1.016 29.285 30.300 0.001 0.000 0.860 261 R HN 0.237 nan 8.270 nan 0.000 0.438 262 A N 1.635 124.457 122.820 0.003 0.000 1.877 262 A HA -0.202 4.118 4.320 0.000 0.000 0.216 262 A C 2.243 179.828 177.584 0.002 0.000 1.186 262 A CA 1.814 53.853 52.037 0.004 0.000 0.620 262 A CB -0.489 18.515 19.000 0.006 0.000 0.822 262 A HN 0.396 nan 8.150 nan 0.000 0.443 263 K N -0.093 120.307 120.400 0.001 0.000 2.147 263 K HA -0.144 4.176 4.320 0.000 0.000 0.205 263 K C 1.856 178.455 176.600 -0.001 0.000 1.049 263 K CA 1.862 58.148 56.287 -0.001 0.000 0.936 263 K CB -0.130 32.369 32.500 -0.001 0.000 0.722 263 K HN 0.665 nan 8.250 nan 0.000 0.446 264 E N -0.833 119.367 120.200 0.000 0.000 2.057 264 E HA -0.016 4.334 4.350 0.000 0.000 0.190 264 E C 1.990 178.590 176.600 0.000 0.000 0.969 264 E CA 0.612 57.012 56.400 0.001 0.000 0.812 264 E CB -0.138 29.563 29.700 0.001 0.000 0.777 264 E HN 0.370 nan 8.360 nan 0.000 0.455 265 A N 1.222 124.042 122.820 0.000 0.000 1.915 265 A HA -0.245 4.075 4.320 0.000 0.000 0.220 265 A C 2.465 180.049 177.584 0.001 0.000 1.198 265 A CA 1.945 53.981 52.037 -0.001 0.000 0.647 265 A CB -1.039 17.960 19.000 -0.002 0.000 0.825 265 A HN 0.140 nan 8.150 nan 0.000 0.456 266 V N 0.800 120.715 119.914 0.002 0.000 2.223 266 V HA -0.273 3.847 4.120 0.000 0.000 0.244 266 V C 2.871 178.966 176.094 0.002 0.000 1.045 266 V CA 2.518 64.819 62.300 0.002 0.000 1.000 266 V CB -1.447 30.376 31.823 -0.000 0.000 0.635 266 V HN 0.792 nan 8.190 nan 0.000 0.445 267 S N -0.203 115.497 115.700 0.001 0.000 2.440 267 S HA -0.260 4.210 4.470 0.000 0.000 0.238 267 S C 1.915 176.516 174.600 0.003 0.000 1.010 267 S CA 2.061 60.262 58.200 0.001 0.000 0.972 267 S CB -0.672 62.529 63.200 0.001 0.000 0.774 267 S HN 0.566 nan 8.310 nan 0.000 0.501 268 M N 1.440 121.042 119.600 0.003 0.000 2.160 268 M HA 0.111 4.591 4.480 0.000 0.000 0.264 268 M C 2.317 178.619 176.300 0.004 0.000 1.073 268 M CA 1.473 56.775 55.300 0.003 0.000 1.142 268 M CB -0.395 32.206 32.600 0.002 0.000 1.358 268 M HN 0.452 nan 8.290 nan 0.000 0.422 269 A N 0.261 123.083 122.820 0.003 0.000 1.968 269 A HA -0.045 4.275 4.320 0.000 0.000 0.217 269 A C 1.931 179.520 177.584 0.007 0.000 1.169 269 A CA 0.986 53.026 52.037 0.004 0.000 0.638 269 A CB -0.840 18.163 19.000 0.005 0.000 0.812 269 A HN 0.573 nan 8.150 nan 0.000 0.446 270 L N -0.820 120.407 121.223 0.006 0.000 2.376 270 L HA -0.079 4.261 4.340 0.000 0.000 0.219 270 L C 1.346 178.221 176.870 0.007 0.000 1.133 270 L CA 0.988 55.832 54.840 0.007 0.000 0.816 270 L CB -0.262 41.800 42.059 0.005 0.000 0.933 270 L HN 0.491 nan 8.230 nan 0.000 0.449 271 N N -1.737 116.967 118.700 0.007 0.000 2.187 271 N HA 0.019 4.759 4.740 0.000 0.000 0.212 271 N C 0.273 175.788 175.510 0.010 0.000 1.152 271 N CA -0.252 52.803 53.050 0.009 0.000 0.872 271 N CB 0.716 39.208 38.487 0.008 0.000 1.025 271 N HN -0.032 nan 8.380 nan 0.000 0.514 272 S N 2.357 118.062 115.700 0.008 0.000 2.516 272 S HA 0.084 4.554 4.470 0.000 0.000 0.282 272 S C -1.200 173.406 174.600 0.009 0.000 1.286 272 S CA -1.427 56.778 58.200 0.007 0.000 1.066 272 S CB 0.667 63.869 63.200 0.004 0.000 0.884 272 S HN 0.183 nan 8.310 nan 0.000 0.491 273 P HA -0.113 nan 4.420 nan 0.000 0.223 273 P C 1.150 178.454 177.300 0.008 0.000 1.144 273 P CA 0.616 63.725 63.100 0.015 0.000 0.783 273 P CB 0.111 31.825 31.700 0.024 0.000 0.771 274 L N -1.041 120.182 121.223 -0.000 0.000 2.275 274 L HA -0.030 4.310 4.340 0.000 0.000 0.215 274 L C 1.958 178.827 176.870 -0.001 0.000 1.119 274 L CA 1.121 55.955 54.840 -0.009 0.000 0.790 274 L CB -1.034 41.015 42.059 -0.016 0.000 0.919 274 L HN -0.027 nan 8.230 nan 0.000 0.443 275 L N 0.437 121.663 121.223 0.006 0.000 2.583 275 L HA 0.048 4.388 4.340 0.000 0.000 0.239 275 L C 0.020 176.899 176.870 0.015 0.000 1.347 275 L CA -0.215 54.632 54.840 0.012 0.000 1.246 275 L CB -0.375 41.692 42.059 0.013 0.000 1.496 275 L HN 0.061 nan 8.230 nan 0.000 0.413 276 D N 1.481 121.890 120.400 0.015 0.000 2.608 276 D HA 0.253 4.894 4.640 0.000 0.000 0.224 276 D C -0.692 175.623 176.300 0.025 0.000 1.123 276 D CA 0.338 54.349 54.000 0.019 0.000 1.030 276 D CB 0.230 41.040 40.800 0.017 0.000 1.093 276 D HN 0.048 nan 8.370 nan 0.000 0.497 277 V N 1.825 121.752 119.914 0.023 0.000 3.106 277 V HA 0.158 4.278 4.120 0.000 0.000 0.280 277 V C -1.584 174.521 176.094 0.018 0.000 1.525 277 V CA -1.090 61.225 62.300 0.024 0.000 0.999 277 V CB 2.136 33.977 31.823 0.029 0.000 1.186 277 V HN 0.141 nan 8.190 nan 0.000 0.448 278 D N 3.511 123.921 120.400 0.016 0.000 2.389 278 D HA 0.336 4.976 4.640 0.000 0.000 0.247 278 D C 0.858 177.164 176.300 0.011 0.000 1.128 278 D CA 0.343 54.350 54.000 0.012 0.000 0.884 278 D CB 1.274 42.080 40.800 0.010 0.000 1.194 278 D HN 0.702 nan 8.370 nan 0.000 0.441 279 I N -0.279 120.296 120.570 0.009 0.000 4.009 279 I HA 0.208 4.378 4.170 0.000 0.000 0.331 279 I C 0.827 176.947 176.117 0.005 0.000 1.462 279 I CA -0.450 60.855 61.300 0.009 0.000 1.117 279 I CB 0.366 38.372 38.000 0.010 0.000 1.091 279 I HN 0.079 nan 8.210 nan 0.000 0.410 280 D N 2.168 122.570 120.400 0.004 0.000 2.182 280 D HA -0.152 4.488 4.640 0.000 0.000 0.201 280 D C 1.715 178.015 176.300 0.000 0.000 0.986 280 D CA 1.485 55.486 54.000 0.001 0.000 0.847 280 D CB -0.488 40.313 40.800 0.001 0.000 0.942 280 D HN 0.396 nan 8.370 nan 0.000 0.467 281 G N -0.582 108.218 108.800 0.001 0.000 3.959 281 G HA2 0.477 4.437 3.960 0.000 0.000 0.298 281 G HA3 0.477 4.437 3.960 0.000 0.000 0.298 281 G C 0.133 175.033 174.900 0.000 0.000 1.211 281 G CA -0.147 44.952 45.100 -0.001 0.000 1.001 281 G HN 0.504 nan 8.290 nan 0.000 0.561 282 A N -0.178 122.643 122.820 0.002 0.000 2.520 282 A HA 0.432 4.752 4.320 0.000 0.000 0.245 282 A C 1.445 179.031 177.584 0.003 0.000 1.072 282 A CA 0.711 52.751 52.037 0.005 0.000 0.761 282 A CB 0.569 19.573 19.000 0.007 0.000 1.004 282 A HN 0.226 nan 8.150 nan 0.000 0.499 283 T N 1.640 116.195 114.554 0.002 0.000 2.976 283 T HA 0.365 4.715 4.350 0.000 0.000 0.257 283 T C 0.896 175.598 174.700 0.004 0.000 1.051 283 T CA 1.520 63.621 62.100 0.000 0.000 1.141 283 T CB -0.186 68.680 68.868 -0.004 0.000 0.881 283 T HN 1.158 nan 8.240 nan 0.000 0.461 284 G N -0.548 108.257 108.800 0.008 0.000 2.708 284 G HA2 0.723 4.683 3.960 0.000 0.000 0.289 284 G HA3 0.723 4.683 3.960 0.000 0.000 0.289 284 G C -1.787 173.127 174.900 0.023 0.000 1.416 284 G CA -0.079 45.030 45.100 0.014 0.000 0.829 284 G HN 0.474 nan 8.290 nan 0.000 0.480 285 A N -0.907 121.933 122.820 0.034 0.000 2.601 285 A HA 0.796 5.116 4.320 0.000 0.000 0.291 285 A C -1.940 175.683 177.584 0.065 0.000 1.075 285 A CA -0.523 51.542 52.037 0.046 0.000 0.671 285 A CB 1.214 20.240 19.000 0.043 0.000 1.277 285 A HN 1.015 nan 8.150 nan 0.000 0.417 286 L N 1.291 122.558 121.223 0.074 0.000 2.441 286 L HA 0.598 4.938 4.340 0.000 0.000 0.270 286 L C -1.185 175.750 176.870 0.109 0.000 0.973 286 L CA -0.056 54.838 54.840 0.090 0.000 0.842 286 L CB 1.719 43.827 42.059 0.082 0.000 1.239 286 L HN 0.631 nan 8.230 nan 0.000 0.406 287 I N 2.030 122.686 120.570 0.143 0.000 2.509 287 I HA 0.388 4.558 4.170 0.000 0.000 0.293 287 I C -0.682 175.561 176.117 0.211 0.000 1.020 287 I CA -0.561 60.834 61.300 0.158 0.000 1.088 287 I CB 2.070 40.160 38.000 0.150 0.000 1.267 287 I HN 0.616 nan 8.210 nan 0.000 0.430 288 H N 5.528 124.639 119.070 0.067 0.000 3.092 288 H HA 0.448 5.004 4.556 -0.000 0.000 0.308 288 H C -1.702 173.653 175.328 0.044 0.000 1.047 288 H CA -0.678 55.403 56.048 0.055 0.000 1.466 288 H CB 1.933 31.716 29.762 0.034 0.000 1.597 288 H HN 0.433 nan 8.280 nan 0.000 0.512 289 V N 7.332 127.403 119.914 0.261 0.000 2.406 289 V HA 0.392 4.512 4.120 0.000 0.000 0.272 289 V C -0.561 175.591 176.094 0.097 0.000 1.043 289 V CA -0.147 62.223 62.300 0.116 0.000 0.915 289 V CB 0.772 32.654 31.823 0.100 0.000 0.988 289 V HN 0.767 nan 8.190 nan 0.000 0.466 290 M N 6.407 125.987 119.600 -0.032 0.000 2.578 290 M HA 0.900 5.380 4.480 0.000 0.000 0.321 290 M C 0.229 176.517 176.300 -0.020 0.000 1.182 290 M CA -0.163 55.108 55.300 -0.049 0.000 0.965 290 M CB 2.219 34.712 32.600 -0.178 0.000 1.694 290 M HN 0.830 nan 8.290 nan 0.000 0.461 291 G N 0.917 109.716 108.800 -0.002 0.000 2.488 291 G HA2 0.598 4.558 3.960 0.000 0.000 0.301 291 G HA3 0.598 4.558 3.960 0.000 0.000 0.301 291 G C -3.420 171.483 174.900 0.005 0.000 1.339 291 G CA -0.820 44.280 45.100 -0.000 0.000 0.803 291 G HN 0.393 nan 8.290 nan 0.000 0.482 292 P HA 0.192 nan 4.420 nan 0.000 0.275 292 P C 0.387 177.692 177.300 0.009 0.000 1.270 292 P CA 0.009 63.112 63.100 0.005 0.000 0.791 292 P CB 1.370 33.072 31.700 0.003 0.000 1.089 293 E N 0.839 121.044 120.200 0.008 0.000 2.171 293 E HA -0.235 4.115 4.350 0.000 0.000 0.197 293 E C 0.840 177.446 176.600 0.011 0.000 0.997 293 E CA 2.074 58.480 56.400 0.010 0.000 0.810 293 E CB -1.076 28.629 29.700 0.007 0.000 0.738 293 E HN 0.471 nan 8.360 nan 0.000 0.467 294 D N -0.332 120.074 120.400 0.009 0.000 2.323 294 D HA -0.019 4.621 4.640 0.000 0.000 0.239 294 D C 0.187 176.495 176.300 0.012 0.000 1.129 294 D CA -0.262 53.744 54.000 0.010 0.000 0.865 294 D CB -0.441 40.363 40.800 0.008 0.000 0.913 294 D HN 0.169 nan 8.370 nan 0.000 0.517 295 L N 1.775 123.007 121.223 0.016 0.000 2.453 295 L HA 0.296 4.636 4.340 0.000 0.000 0.272 295 L C 0.289 177.172 176.870 0.022 0.000 1.182 295 L CA 0.302 55.154 54.840 0.020 0.000 0.858 295 L CB 0.644 42.719 42.059 0.026 0.000 1.120 295 L HN 0.255 nan 8.230 nan 0.000 0.474 296 T N 1.747 116.315 114.554 0.023 0.000 2.942 296 T HA 0.410 4.760 4.350 0.000 0.000 0.289 296 T C 1.186 175.904 174.700 0.029 0.000 1.044 296 T CA -0.818 61.296 62.100 0.023 0.000 1.023 296 T CB 0.822 69.700 68.868 0.017 0.000 1.123 296 T HN 0.558 nan 8.240 nan 0.000 0.512 297 L N 0.426 121.666 121.223 0.030 0.000 2.201 297 L HA -0.020 4.320 4.340 0.000 0.000 0.212 297 L C 2.758 179.646 176.870 0.031 0.000 1.105 297 L CA 1.002 55.864 54.840 0.037 0.000 0.775 297 L CB -0.378 41.702 42.059 0.035 0.000 0.913 297 L HN 0.706 nan 8.230 nan 0.000 0.440 298 E N 0.347 120.560 120.200 0.022 0.000 2.028 298 E HA -0.207 4.143 4.350 0.000 0.000 0.191 298 E C 1.997 178.604 176.600 0.012 0.000 0.988 298 E CA 1.124 57.532 56.400 0.014 0.000 0.799 298 E CB -0.162 29.544 29.700 0.010 0.000 0.755 298 E HN 0.513 nan 8.360 nan 0.000 0.447 299 E N 1.116 121.325 120.200 0.015 0.000 2.049 299 E HA -0.216 4.134 4.350 0.000 0.000 0.198 299 E C 2.067 178.679 176.600 0.019 0.000 1.007 299 E CA 1.458 57.867 56.400 0.015 0.000 0.809 299 E CB -0.232 29.478 29.700 0.017 0.000 0.749 299 E HN 0.242 nan 8.360 nan 0.000 0.450 300 A N 1.244 124.084 122.820 0.034 0.000 1.884 300 A HA -0.312 4.008 4.320 0.000 0.000 0.219 300 A C 2.128 179.728 177.584 0.028 0.000 1.197 300 A CA 2.187 54.255 52.037 0.053 0.000 0.637 300 A CB -0.625 18.424 19.000 0.081 0.000 0.827 300 A HN 0.065 nan 8.150 nan 0.000 0.450 301 R N -0.234 120.276 120.500 0.016 0.000 2.096 301 R HA -0.202 4.138 4.340 0.000 0.000 0.240 301 R C 2.137 178.413 176.300 -0.041 0.000 1.139 301 R CA 2.097 58.184 56.100 -0.022 0.000 0.952 301 R CB -0.507 29.788 30.300 -0.007 0.000 0.854 301 R HN 0.630 nan 8.270 nan 0.000 0.436 302 E N -0.429 119.760 120.200 -0.019 0.000 2.049 302 E HA -0.166 4.184 4.350 0.000 0.000 0.198 302 E C 1.810 178.395 176.600 -0.025 0.000 1.007 302 E CA 2.063 58.452 56.400 -0.019 0.000 0.809 302 E CB -0.398 29.298 29.700 -0.007 0.000 0.749 302 E HN 0.180 nan 8.360 nan 0.000 0.450 303 V N -0.170 119.735 119.914 -0.015 0.000 2.255 303 V HA -0.275 3.845 4.120 0.000 0.000 0.247 303 V C 2.489 178.560 176.094 -0.038 0.000 1.051 303 V CA 1.744 64.036 62.300 -0.013 0.000 1.018 303 V CB -0.590 31.240 31.823 0.011 0.000 0.641 303 V HN 0.220 nan 8.190 nan 0.000 0.445 304 V N 0.303 120.170 119.914 -0.077 0.000 2.287 304 V HA -0.299 3.821 4.120 0.000 0.000 0.248 304 V C 2.741 178.749 176.094 -0.143 0.000 1.053 304 V CA 2.121 64.322 62.300 -0.165 0.000 1.027 304 V CB -1.341 30.253 31.823 -0.381 0.000 0.646 304 V HN 0.568 nan 8.190 nan 0.000 0.447 305 A N -0.020 122.730 122.820 -0.117 0.000 1.884 305 A HA -0.313 4.007 4.320 0.000 0.000 0.219 305 A C 2.405 179.953 177.584 -0.060 0.000 1.197 305 A CA 2.998 54.984 52.037 -0.085 0.000 0.637 305 A CB -1.299 17.665 19.000 -0.061 0.000 0.827 305 A HN 0.524 nan 8.150 nan 0.000 0.450 306 T N -0.410 114.117 114.554 -0.045 0.000 2.635 306 T HA -0.152 4.198 4.350 0.000 0.000 0.267 306 T C 1.838 176.521 174.700 -0.028 0.000 1.040 306 T CA 1.803 63.885 62.100 -0.029 0.000 1.156 306 T CB -0.583 68.273 68.868 -0.020 0.000 0.863 306 T HN 0.156 nan 8.240 nan 0.000 0.430 307 V N 1.151 121.047 119.914 -0.031 0.000 2.626 307 V HA -0.124 3.996 4.120 0.000 0.000 0.252 307 V C 2.663 178.740 176.094 -0.028 0.000 1.067 307 V CA 1.648 63.935 62.300 -0.022 0.000 1.081 307 V CB -0.646 31.169 31.823 -0.014 0.000 0.686 307 V HN 0.481 nan 8.190 nan 0.000 0.468 308 S N 0.965 116.635 115.700 -0.049 0.000 2.368 308 S HA -0.151 4.319 4.470 0.000 0.000 0.224 308 S C 2.077 176.659 174.600 -0.032 0.000 1.029 308 S CA 1.710 59.880 58.200 -0.049 0.000 0.988 308 S CB -0.301 62.852 63.200 -0.079 0.000 0.838 308 S HN 0.789 nan 8.310 nan 0.000 0.462 309 S N 0.479 116.162 115.700 -0.029 0.000 2.660 309 S HA 0.200 4.671 4.470 0.000 0.000 0.228 309 S C 1.386 175.978 174.600 -0.014 0.000 0.966 309 S CA -0.179 58.009 58.200 -0.020 0.000 0.940 309 S CB -0.151 63.037 63.200 -0.020 0.000 0.773 309 S HN 0.373 nan 8.310 nan 0.000 0.535 310 R N 0.259 120.752 120.500 -0.012 0.000 2.287 310 R HA 0.451 4.791 4.340 0.000 0.000 0.197 310 R C 0.729 177.026 176.300 -0.004 0.000 0.900 310 R CA 0.119 56.215 56.100 -0.006 0.000 1.052 310 R CB -0.419 29.878 30.300 -0.004 0.000 1.117 310 R HN 0.416 nan 8.270 nan 0.000 0.568 311 L N 0.796 122.016 121.223 -0.005 0.000 2.567 311 L HA 0.282 4.623 4.340 0.000 0.000 0.238 311 L C 0.478 177.346 176.870 -0.003 0.000 1.168 311 L CA -0.969 53.870 54.840 -0.001 0.000 0.817 311 L CB 0.032 42.092 42.059 0.001 0.000 1.409 311 L HN -0.087 nan 8.230 nan 0.000 0.502 312 D N 0.937 121.336 120.400 -0.002 0.000 2.525 312 D HA -0.023 4.617 4.640 0.000 0.000 0.235 312 D C -1.477 174.821 176.300 -0.004 0.000 1.137 312 D CA -0.877 53.121 54.000 -0.003 0.000 0.868 312 D CB 0.776 41.575 40.800 -0.002 0.000 1.180 312 D HN 0.254 nan 8.370 nan 0.000 0.465 313 P HA -0.162 nan 4.420 nan 0.000 0.226 313 P C -0.265 177.033 177.300 -0.004 0.000 1.146 313 P CA 1.167 64.263 63.100 -0.006 0.000 0.773 313 P CB 0.130 31.826 31.700 -0.006 0.000 0.772 314 N N -0.579 118.120 118.700 -0.003 0.000 2.480 314 N HA 0.315 5.055 4.740 0.000 0.000 0.281 314 N C -0.396 175.115 175.510 0.002 0.000 1.381 314 N CA -0.416 52.634 53.050 -0.000 0.000 0.903 314 N CB 0.543 39.029 38.487 -0.001 0.000 1.274 314 N HN 0.040 nan 8.380 nan 0.000 0.505 315 A N 0.989 123.810 122.820 0.003 0.000 2.328 315 A HA 0.277 4.597 4.320 0.000 0.000 0.284 315 A C 0.685 178.278 177.584 0.015 0.000 1.160 315 A CA -0.362 51.678 52.037 0.006 0.000 0.818 315 A CB 0.210 19.213 19.000 0.006 0.000 1.087 315 A HN 0.258 nan 8.150 nan 0.000 0.504 316 T N 1.063 115.627 114.554 0.017 0.000 2.752 316 T HA 0.527 4.877 4.350 0.000 0.000 0.295 316 T C -0.228 174.499 174.700 0.046 0.000 0.923 316 T CA 0.061 62.176 62.100 0.027 0.000 1.112 316 T CB -0.587 68.287 68.868 0.011 0.000 0.884 316 T HN 0.350 nan 8.240 nan 0.000 0.525 317 I N 4.652 125.273 120.570 0.085 0.000 2.389 317 I HA 0.378 4.548 4.170 0.000 0.000 0.288 317 I C -0.267 175.992 176.117 0.238 0.000 0.999 317 I CA -1.240 60.142 61.300 0.138 0.000 1.129 317 I CB 1.633 39.703 38.000 0.117 0.000 1.288 317 I HN 0.458 nan 8.210 nan 0.000 0.444 318 I N 7.401 128.070 120.570 0.164 0.000 2.336 318 I HA 0.356 4.526 4.170 0.000 0.000 0.292 318 I C -0.641 175.567 176.117 0.151 0.000 0.991 318 I CA -0.593 60.748 61.300 0.068 0.000 1.227 318 I CB 0.883 38.883 38.000 -0.001 0.000 1.366 318 I HN 0.470 nan 8.210 nan 0.000 0.466 319 Y N 3.219 123.517 120.300 -0.004 0.000 2.544 319 Y HA 0.888 5.439 4.550 0.000 0.000 0.342 319 Y C -0.329 175.564 175.900 -0.013 0.000 1.062 319 Y CA -1.362 56.740 58.100 0.004 0.000 1.023 319 Y CB 1.520 39.989 38.460 0.015 0.000 1.308 319 Y HN 0.645 nan 8.280 nan 0.000 0.457 320 G N 0.081 108.903 108.800 0.037 0.000 2.690 320 G HA2 0.754 4.714 3.960 0.000 0.000 0.291 320 G HA3 0.754 4.714 3.960 0.000 0.000 0.291 320 G C -2.041 172.915 174.900 0.092 0.000 1.403 320 G CA -0.773 44.306 45.100 -0.037 0.000 0.864 320 G HN 1.308 nan 8.290 nan 0.000 0.480 321 A N 0.637 123.507 122.820 0.083 0.000 2.522 321 A HA 0.760 5.080 4.320 0.000 0.000 0.285 321 A C 0.136 177.791 177.584 0.117 0.000 1.198 321 A CA 0.040 52.162 52.037 0.142 0.000 0.742 321 A CB 0.630 19.698 19.000 0.115 0.000 1.176 321 A HN 1.561 nan 8.150 nan 0.000 0.444 322 T N -0.399 114.269 114.554 0.191 0.000 2.936 322 T HA 0.785 5.135 4.350 0.000 0.000 0.282 322 T C -0.087 174.671 174.700 0.097 0.000 1.003 322 T CA -0.669 61.519 62.100 0.147 0.000 1.005 322 T CB 0.907 69.912 68.868 0.227 0.000 1.097 322 T HN 0.384 nan 8.240 nan 0.000 0.532 323 I N 1.534 122.142 120.570 0.063 0.000 2.339 323 I HA 0.293 4.463 4.170 0.000 0.000 0.290 323 I C -0.403 175.731 176.117 0.028 0.000 0.994 323 I CA -0.737 60.585 61.300 0.037 0.000 1.191 323 I CB 1.426 39.442 38.000 0.027 0.000 1.343 323 I HN 0.740 nan 8.210 nan 0.000 0.458 324 D N 4.933 125.340 120.400 0.013 0.000 2.316 324 D HA 0.057 4.697 4.640 0.000 0.000 0.245 324 D C 1.066 177.367 176.300 0.001 0.000 1.171 324 D CA -0.095 53.906 54.000 0.002 0.000 0.856 324 D CB 1.137 41.927 40.800 -0.017 0.000 1.090 324 D HN 0.539 nan 8.370 nan 0.000 0.476 325 E N 3.642 123.844 120.200 0.003 0.000 2.164 325 E HA -0.333 4.017 4.350 0.000 0.000 0.233 325 E C -0.299 176.301 176.600 -0.001 0.000 1.073 325 E CA 2.086 58.487 56.400 0.002 0.000 0.941 325 E CB -0.238 29.462 29.700 0.000 0.000 0.820 325 E HN 0.667 nan 8.360 nan 0.000 0.486 326 N N 0.099 118.796 118.700 -0.004 0.000 2.699 326 N HA 0.400 5.140 4.740 0.000 0.000 0.232 326 N C -1.361 174.144 175.510 -0.007 0.000 1.027 326 N CA -0.323 52.724 53.050 -0.005 0.000 0.920 326 N CB 1.391 39.874 38.487 -0.005 0.000 1.148 326 N HN 0.154 nan 8.380 nan 0.000 0.509 327 L N 1.492 122.712 121.223 -0.005 0.000 2.491 327 L HA 0.218 4.558 4.340 0.000 0.000 0.260 327 L C 0.678 177.546 176.870 -0.004 0.000 1.200 327 L CA -0.140 54.696 54.840 -0.007 0.000 0.882 327 L CB 0.810 42.862 42.059 -0.010 0.000 1.058 327 L HN 0.354 nan 8.230 nan 0.000 0.487 328 E N 1.628 121.827 120.200 -0.003 0.000 2.054 328 E HA -0.230 4.121 4.350 0.000 0.000 0.225 328 E C 0.239 176.839 176.600 -0.001 0.000 1.048 328 E CA 2.352 58.751 56.400 -0.001 0.000 0.899 328 E CB -0.016 29.684 29.700 -0.001 0.000 0.801 328 E HN 0.793 nan 8.360 nan 0.000 0.495 329 N N -0.705 117.994 118.700 -0.001 0.000 2.646 329 N HA 0.194 4.934 4.740 0.000 0.000 0.296 329 N C -1.342 174.167 175.510 -0.001 0.000 1.886 329 N CA -0.182 52.868 53.050 -0.000 0.000 0.855 329 N CB 1.054 39.541 38.487 0.001 0.000 1.336 329 N HN -0.177 nan 8.380 nan 0.000 0.496 330 T N 0.031 114.583 114.554 -0.004 0.000 2.886 330 T HA 0.567 4.917 4.350 0.000 0.000 0.292 330 T C -0.659 174.037 174.700 -0.008 0.000 1.012 330 T CA -0.776 61.320 62.100 -0.006 0.000 0.982 330 T CB 2.049 70.912 68.868 -0.008 0.000 1.018 330 T HN 0.194 nan 8.240 nan 0.000 0.451 331 V N 1.524 121.433 119.914 -0.008 0.000 2.378 331 V HA 0.715 4.835 4.120 0.000 0.000 0.288 331 V C -0.117 175.967 176.094 -0.016 0.000 1.016 331 V CA -1.103 61.192 62.300 -0.009 0.000 0.840 331 V CB 1.177 32.999 31.823 -0.000 0.000 0.994 331 V HN 0.852 nan 8.190 nan 0.000 0.431 332 R N 3.395 123.876 120.500 -0.031 0.000 2.536 332 R HA 0.870 5.210 4.340 0.000 0.000 0.279 332 R C -1.587 174.684 176.300 -0.049 0.000 1.001 332 R CA -0.513 55.561 56.100 -0.043 0.000 1.027 332 R CB 2.056 32.319 30.300 -0.062 0.000 1.096 332 R HN 0.671 nan 8.270 nan 0.000 0.502 333 V N 4.917 124.809 119.914 -0.038 0.000 2.686 333 V HA 0.349 4.469 4.120 0.000 0.000 0.306 333 V C -1.236 174.847 176.094 -0.019 0.000 1.065 333 V CA -0.931 61.356 62.300 -0.023 0.000 0.894 333 V CB 1.742 33.567 31.823 0.003 0.000 1.004 333 V HN 0.635 nan 8.190 nan 0.000 0.424 334 L N 6.010 127.228 121.223 -0.007 0.000 2.322 334 L HA 0.801 5.141 4.340 0.000 0.000 0.281 334 L C -1.351 175.548 176.870 0.048 0.000 1.014 334 L CA -0.269 54.578 54.840 0.012 0.000 0.815 334 L CB 1.469 43.532 42.059 0.005 0.000 1.247 334 L HN 0.514 nan 8.230 nan 0.000 0.421 335 L N 5.680 126.926 121.223 0.039 0.000 2.356 335 L HA 0.610 4.950 4.340 0.000 0.000 0.277 335 L C -0.774 176.123 176.870 0.046 0.000 0.996 335 L CA -0.273 54.594 54.840 0.045 0.000 0.822 335 L CB 2.179 44.256 42.059 0.031 0.000 1.256 335 L HN 0.385 nan 8.230 nan 0.000 0.413 336 V N 5.289 125.237 119.914 0.056 0.000 2.327 336 V HA 0.342 4.462 4.120 0.000 0.000 0.272 336 V C -0.202 175.922 176.094 0.049 0.000 1.019 336 V CA -0.451 61.882 62.300 0.056 0.000 0.814 336 V CB 1.161 33.028 31.823 0.073 0.000 1.040 336 V HN 0.447 nan 8.190 nan 0.000 0.440 337 I N 5.098 125.691 120.570 0.039 0.000 2.347 337 I HA 0.248 4.418 4.170 0.000 0.000 0.294 337 I C 1.209 177.345 176.117 0.031 0.000 1.090 337 I CA 0.812 62.131 61.300 0.032 0.000 1.314 337 I CB 1.233 39.248 38.000 0.026 0.000 1.423 337 I HN 0.752 nan 8.210 nan 0.000 0.503 338 T N 2.204 116.774 114.554 0.028 0.000 2.881 338 T HA 0.630 4.980 4.350 0.000 0.000 0.278 338 T C 0.792 175.500 174.700 0.014 0.000 0.982 338 T CA -0.209 61.905 62.100 0.023 0.000 0.989 338 T CB 1.356 70.236 68.868 0.019 0.000 1.058 338 T HN 1.082 nan 8.240 nan 0.000 0.529 339 G N -0.082 108.723 108.800 0.008 0.000 2.351 339 G HA2 -0.097 3.863 3.960 0.000 0.000 0.297 339 G HA3 -0.097 3.863 3.960 0.000 0.000 0.297 339 G C 0.270 175.170 174.900 0.001 0.000 1.054 339 G CA 0.281 45.380 45.100 -0.001 0.000 1.123 339 G HN 1.975 nan 8.290 nan 0.000 0.512 340 V N -2.300 117.617 119.914 0.004 0.000 3.276 340 V HA 0.301 4.421 4.120 0.000 0.000 0.319 340 V C 1.764 177.859 176.094 0.001 0.000 1.476 340 V CA 0.961 63.265 62.300 0.007 0.000 1.097 340 V CB 0.666 32.500 31.823 0.019 0.000 0.988 340 V HN 0.591 nan 8.190 nan 0.000 0.473 341 Q N 2.339 122.128 119.800 -0.017 0.000 2.439 341 Q HA -0.110 4.230 4.340 0.000 0.000 0.211 341 Q C 1.722 177.683 176.000 -0.064 0.000 0.978 341 Q CA 1.890 57.661 55.803 -0.052 0.000 0.897 341 Q CB -0.709 27.976 28.738 -0.088 0.000 0.956 341 Q HN 0.853 nan 8.270 nan 0.000 0.483 342 S N -0.217 115.460 115.700 -0.039 0.000 2.593 342 S HA 0.173 4.643 4.470 0.000 0.000 0.217 342 S C 1.301 175.888 174.600 -0.021 0.000 0.966 342 S CA -0.310 57.868 58.200 -0.036 0.000 0.914 342 S CB 0.278 63.462 63.200 -0.027 0.000 0.776 342 S HN 0.189 nan 8.310 nan 0.000 0.523 343 R N -0.151 120.343 120.500 -0.010 0.000 2.535 343 R HA 0.504 4.844 4.340 0.000 0.000 0.323 343 R C -1.001 175.310 176.300 0.018 0.000 0.979 343 R CA -0.229 55.873 56.100 0.004 0.000 1.120 343 R CB -0.059 30.246 30.300 0.008 0.000 1.306 343 R HN 0.356 nan 8.270 nan 0.000 0.540 344 I N 0.495 121.077 120.570 0.020 0.000 2.608 344 I HA 0.278 4.448 4.170 0.000 0.000 0.295 344 I C -0.440 175.709 176.117 0.053 0.000 1.049 344 I CA -1.244 60.094 61.300 0.064 0.000 1.063 344 I CB 2.452 40.525 38.000 0.122 0.000 1.248 344 I HN -0.068 nan 8.210 nan 0.000 0.424 345 E N 5.121 125.389 120.200 0.113 0.000 2.199 345 E HA 0.409 4.759 4.350 0.000 0.000 0.265 345 E C -1.493 175.287 176.600 0.299 0.000 0.882 345 E CA -0.605 55.864 56.400 0.116 0.000 0.759 345 E CB 0.960 30.701 29.700 0.069 0.000 1.148 345 E HN 0.214 nan 8.360 nan 0.000 0.412 346 F N 2.488 122.436 119.950 -0.004 0.000 2.467 346 F HA 0.269 4.796 4.527 0.000 0.000 0.362 346 F C 0.498 176.298 175.800 -0.000 0.000 1.090 346 F CA -0.211 57.787 58.000 -0.003 0.000 1.202 346 F CB 1.372 40.368 39.000 -0.006 0.000 1.113 346 F HN 0.285 nan 8.300 nan 0.000 0.541 347 T N 3.428 118.051 114.554 0.116 0.000 2.900 347 T HA 0.166 4.516 4.350 0.000 0.000 0.295 347 T C 0.646 175.353 174.700 0.012 0.000 1.044 347 T CA -0.610 61.526 62.100 0.060 0.000 0.995 347 T CB 1.874 70.769 68.868 0.044 0.000 1.072 347 T HN 0.356 nan 8.240 nan 0.000 0.473 348 D N 1.594 122.005 120.400 0.018 0.000 2.265 348 D HA -0.084 4.556 4.640 0.000 0.000 0.208 348 D C 2.004 178.301 176.300 -0.005 0.000 0.977 348 D CA 1.443 55.445 54.000 0.003 0.000 0.871 348 D CB 0.083 40.891 40.800 0.012 0.000 0.925 348 D HN 0.718 nan 8.370 nan 0.000 0.485 349 T N -3.297 111.257 114.554 -0.000 0.000 3.069 349 T HA 0.502 4.852 4.350 0.000 0.000 0.252 349 T C 0.940 175.634 174.700 -0.010 0.000 1.053 349 T CA 0.216 62.316 62.100 0.001 0.000 0.964 349 T CB 1.089 69.964 68.868 0.011 0.000 1.005 349 T HN 0.222 nan 8.240 nan 0.000 0.532 350 G N 1.235 110.017 108.800 -0.030 0.000 2.250 350 G HA2 0.159 4.119 3.960 0.000 0.000 0.252 350 G HA3 0.159 4.119 3.960 0.000 0.000 0.252 350 G C -1.775 173.097 174.900 -0.046 0.000 1.325 350 G CA -0.978 44.091 45.100 -0.053 0.000 1.091 350 G HN 0.400 nan 8.290 nan 0.000 0.476 351 L N 1.038 122.243 121.223 -0.030 0.000 2.264 351 L HA 0.532 4.872 4.340 0.000 0.000 0.289 351 L C 0.459 177.358 176.870 0.048 0.000 1.044 351 L CA -0.472 54.381 54.840 0.021 0.000 0.807 351 L CB 1.360 43.430 42.059 0.018 0.000 1.192 351 L HN 0.364 nan 8.230 nan 0.000 0.425 352 K N 3.720 124.165 120.400 0.075 0.000 2.182 352 K HA 0.526 4.846 4.320 0.000 0.000 0.262 352 K C -0.512 176.124 176.600 0.061 0.000 0.957 352 K CA -0.843 55.478 56.287 0.058 0.000 0.842 352 K CB 2.028 34.560 32.500 0.053 0.000 1.099 352 K HN 0.508 nan 8.250 nan 0.000 0.438 353 R N 1.785 122.311 120.500 0.043 0.000 2.560 353 R HA 0.292 4.632 4.340 0.000 0.000 0.270 353 R C 0.120 176.437 176.300 0.028 0.000 1.074 353 R CA -0.388 55.734 56.100 0.036 0.000 1.140 353 R CB 0.845 31.162 30.300 0.029 0.000 1.073 353 R HN 0.371 nan 8.270 nan 0.000 0.527 354 K N 0.000 120.413 120.400 0.021 0.000 2.780 354 K HA 0.000 4.320 4.320 0.000 0.000 0.191 354 K CA 0.000 56.295 56.287 0.013 0.000 0.838 354 K CB 0.000 32.504 32.500 0.006 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543