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_G 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 0.000 174.603 174.600 0.005 0.000 1.055 23 S CA 0.000 58.202 58.200 0.004 0.000 1.107 23 S CB 0.000 63.202 63.200 0.003 0.000 0.593 24 P HA -0.006 nan 4.420 nan 0.000 0.213 24 P C 1.368 178.672 177.300 0.006 0.000 1.170 24 P CA 0.982 64.085 63.100 0.005 0.000 0.893 24 P CB 0.085 31.787 31.700 0.003 0.000 0.784 25 E N -0.492 119.710 120.200 0.003 0.000 2.118 25 E HA -0.237 4.113 4.350 0.000 0.000 0.195 25 E C 1.314 177.918 176.600 0.006 0.000 0.992 25 E CA 1.387 57.788 56.400 0.002 0.000 0.804 25 E CB -0.257 29.442 29.700 -0.002 0.000 0.741 25 E HN 0.140 nan 8.360 nan 0.000 0.458 26 D N 0.121 120.525 120.400 0.008 0.000 2.085 26 D HA -0.122 4.518 4.640 0.000 0.000 0.199 26 D C 1.852 178.164 176.300 0.019 0.000 0.981 26 D CA 0.983 54.991 54.000 0.013 0.000 0.834 26 D CB -0.290 40.516 40.800 0.010 0.000 0.992 26 D HN -0.016 nan 8.370 nan 0.000 0.457 27 K N 1.109 121.519 120.400 0.016 0.000 2.144 27 K HA -0.237 4.083 4.320 0.000 0.000 0.209 27 K C 1.841 178.458 176.600 0.027 0.000 1.047 27 K CA 1.659 57.957 56.287 0.018 0.000 0.927 27 K CB -0.105 32.403 32.500 0.013 0.000 0.716 27 K HN 0.156 nan 8.250 nan 0.000 0.454 28 E N -0.408 119.808 120.200 0.028 0.000 2.152 28 E HA -0.125 4.225 4.350 0.000 0.000 0.192 28 E C 1.847 178.486 176.600 0.065 0.000 0.983 28 E CA 0.786 57.209 56.400 0.038 0.000 0.818 28 E CB -0.022 29.691 29.700 0.023 0.000 0.758 28 E HN 0.340 nan 8.360 nan 0.000 0.467 29 L N 0.854 122.111 121.223 0.057 0.000 2.072 29 L HA -0.118 4.222 4.340 0.000 0.000 0.205 29 L C 2.556 179.505 176.870 0.132 0.000 1.079 29 L CA 0.386 55.280 54.840 0.090 0.000 0.752 29 L CB -0.378 41.713 42.059 0.052 0.000 0.906 29 L HN 0.355 nan 8.230 nan 0.000 0.436 30 L N 0.456 121.724 121.223 0.074 0.000 1.989 30 L HA -0.284 4.056 4.340 0.000 0.000 0.211 30 L C 2.348 179.243 176.870 0.042 0.000 1.071 30 L CA 2.199 57.069 54.840 0.050 0.000 0.749 30 L CB -0.719 41.356 42.059 0.027 0.000 0.890 30 L HN 0.452 nan 8.230 nan 0.000 0.431 31 E N -0.947 119.283 120.200 0.050 0.000 2.038 31 E HA -0.344 4.006 4.350 0.000 0.000 0.195 31 E C 2.265 178.883 176.600 0.030 0.000 1.000 31 E CA 1.861 58.280 56.400 0.033 0.000 0.803 31 E CB -0.581 29.145 29.700 0.043 0.000 0.750 31 E HN 0.567 nan 8.360 nan 0.000 0.448 32 Y N 1.269 121.563 120.300 -0.010 0.000 2.219 32 Y HA -0.277 4.274 4.550 0.000 0.000 0.283 32 Y C 1.811 177.702 175.900 -0.014 0.000 1.191 32 Y CA 1.601 59.695 58.100 -0.010 0.000 1.199 32 Y CB -0.246 38.209 38.460 -0.008 0.000 0.972 32 Y HN 0.097 nan 8.280 nan 0.000 0.527 33 L N -0.226 120.880 121.223 -0.194 0.000 1.971 33 L HA -0.263 4.077 4.340 0.000 0.000 0.208 33 L C 2.531 179.258 176.870 -0.238 0.000 1.083 33 L CA 1.901 56.589 54.840 -0.253 0.000 0.753 33 L CB -0.709 41.307 42.059 -0.072 0.000 0.893 33 L HN 0.213 nan 8.230 nan 0.000 0.436 34 Q N -0.603 119.116 119.800 -0.136 0.000 2.290 34 Q HA -0.340 4.000 4.340 0.000 0.000 0.211 34 Q C 1.948 177.861 176.000 -0.145 0.000 0.991 34 Q CA 1.933 57.665 55.803 -0.118 0.000 0.893 34 Q CB -0.244 28.449 28.738 -0.074 0.000 0.913 34 Q HN 0.529 nan 8.270 nan 0.000 0.428 35 Q N -0.058 119.640 119.800 -0.170 0.000 2.331 35 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 35 Q C 1.903 177.781 176.000 -0.203 0.000 0.944 35 Q CA 1.039 56.749 55.803 -0.155 0.000 0.892 35 Q CB 0.137 28.810 28.738 -0.108 0.000 0.983 35 Q HN 0.258 nan 8.270 nan 0.000 0.482 36 T N 0.079 114.449 114.554 -0.306 0.000 2.803 36 T HA -0.143 4.207 4.350 0.000 0.000 0.269 36 T C 0.029 174.623 174.700 -0.177 0.000 1.052 36 T CA 1.623 63.548 62.100 -0.292 0.000 1.136 36 T CB 0.097 68.753 68.868 -0.353 0.000 0.864 36 T HN 0.376 nan 8.240 nan 0.000 0.467 37 K N -0.640 119.655 120.400 -0.175 0.000 2.428 37 K HA 0.796 5.116 4.320 0.000 0.000 0.279 37 K C -1.251 175.203 176.600 -0.243 0.000 1.041 37 K CA -0.664 55.520 56.287 -0.172 0.000 0.887 37 K CB 0.702 33.118 32.500 -0.139 0.000 1.535 37 K HN -0.076 nan 8.250 nan 0.000 0.417 38 A N 0.327 122.943 122.820 -0.340 0.000 2.306 38 A HA 0.626 4.946 4.320 0.000 0.000 0.330 38 A C -0.957 176.441 177.584 -0.311 0.000 1.146 38 A CA -0.797 50.934 52.037 -0.510 0.000 0.827 38 A CB 0.497 18.795 19.000 -1.170 0.000 1.178 38 A HN 0.510 nan 8.150 nan 0.000 0.490 39 K N 1.529 121.779 120.400 -0.251 0.000 2.266 39 K HA 0.383 4.703 4.320 0.000 0.000 0.274 39 K C -1.369 175.186 176.600 -0.074 0.000 1.090 39 K CA -0.093 56.117 56.287 -0.128 0.000 0.925 39 K CB 0.477 32.924 32.500 -0.089 0.000 1.225 39 K HN 0.491 nan 8.250 nan 0.000 0.458 40 I N 2.213 122.767 120.570 -0.026 0.000 2.331 40 I HA 0.145 4.316 4.170 0.000 0.000 0.292 40 I C 0.082 176.250 176.117 0.086 0.000 0.998 40 I CA -0.023 61.324 61.300 0.078 0.000 1.267 40 I CB 1.866 39.944 38.000 0.129 0.000 1.386 40 I HN 0.380 nan 8.210 nan 0.000 0.476 41 T N 5.472 120.103 114.554 0.128 0.000 2.840 41 T HA 0.485 4.835 4.350 0.000 0.000 0.287 41 T C -0.455 174.341 174.700 0.159 0.000 0.991 41 T CA -0.515 61.645 62.100 0.100 0.000 0.964 41 T CB 1.330 70.232 68.868 0.057 0.000 0.954 41 T HN 0.136 nan 8.240 nan 0.000 0.438 42 V N 4.206 124.190 119.914 0.118 0.000 2.383 42 V HA 0.439 4.559 4.120 0.000 0.000 0.275 42 V C -0.082 176.058 176.094 0.078 0.000 1.036 42 V CA -0.602 61.772 62.300 0.123 0.000 0.889 42 V CB 1.353 33.196 31.823 0.033 0.000 0.985 42 V HN 0.708 nan 8.190 nan 0.000 0.459 43 V N 4.211 124.179 119.914 0.089 0.000 2.409 43 V HA 0.706 4.826 4.120 0.000 0.000 0.291 43 V C 0.612 176.732 176.094 0.044 0.000 1.020 43 V CA -0.406 61.926 62.300 0.053 0.000 0.848 43 V CB 1.701 33.552 31.823 0.046 0.000 0.990 43 V HN 0.925 nan 8.190 nan 0.000 0.430 44 G N 3.051 111.865 108.800 0.024 0.000 2.368 44 G HA2 0.526 4.486 3.960 0.000 0.000 0.320 44 G HA3 0.526 4.486 3.960 0.000 0.000 0.320 44 G C -0.501 174.402 174.900 0.004 0.000 1.158 44 G CA -0.293 44.815 45.100 0.013 0.000 0.912 44 G HN 0.764 nan 8.290 nan 0.000 0.456 45 C N 1.142 120.443 119.300 0.002 0.000 2.391 45 C HA 0.974 5.434 4.460 0.000 0.000 0.339 45 C C 1.026 176.007 174.990 -0.013 0.000 1.205 45 C CA 0.429 59.446 59.018 -0.003 0.000 1.937 45 C CB 0.458 28.199 27.740 0.002 0.000 2.341 45 C HN 1.564 nan 8.230 nan 0.000 0.516 46 G N 1.710 110.500 108.800 -0.016 0.000 2.846 46 G HA2 0.157 4.117 3.960 0.000 0.000 0.660 46 G HA3 0.157 4.117 3.960 0.000 0.000 0.660 46 G C 0.794 175.672 174.900 -0.036 0.000 1.464 46 G CA -0.067 45.019 45.100 -0.025 0.000 0.891 46 G HN 1.519 nan 8.290 nan 0.000 0.552 47 G N -0.080 108.693 108.800 -0.046 0.000 2.469 47 G HA2 0.164 4.124 3.960 0.000 0.000 0.220 47 G HA3 0.164 4.124 3.960 0.000 0.000 0.220 47 G C 2.101 176.953 174.900 -0.080 0.000 1.136 47 G CA 2.994 48.058 45.100 -0.059 0.000 0.759 47 G HN 2.018 nan 8.290 nan 0.000 0.562 48 A N 0.963 123.727 122.820 -0.093 0.000 1.835 48 A HA 0.172 4.492 4.320 0.000 0.000 0.215 48 A C 2.788 180.332 177.584 -0.067 0.000 1.199 48 A CA 2.210 54.183 52.037 -0.107 0.000 0.615 48 A CB -1.321 17.616 19.000 -0.105 0.000 0.838 48 A HN 0.588 nan 8.150 nan 0.000 0.444 49 G N -0.159 108.614 108.800 -0.045 0.000 2.446 49 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 49 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 49 G C 1.389 176.274 174.900 -0.024 0.000 1.168 49 G CA 1.379 46.463 45.100 -0.026 0.000 0.771 49 G HN 0.537 nan 8.290 nan 0.000 0.551 50 N N 0.788 119.472 118.700 -0.027 0.000 2.149 50 N HA -0.118 4.622 4.740 0.000 0.000 0.188 50 N C 1.983 177.477 175.510 -0.027 0.000 1.019 50 N CA 1.350 54.386 53.050 -0.023 0.000 0.857 50 N CB -0.469 38.004 38.487 -0.024 0.000 0.997 50 N HN 0.409 nan 8.380 nan 0.000 0.426 51 N N -0.206 118.472 118.700 -0.038 0.000 2.166 51 N HA -0.078 4.662 4.740 0.000 0.000 0.186 51 N C 1.325 176.817 175.510 -0.030 0.000 1.019 51 N CA 1.533 54.561 53.050 -0.038 0.000 0.856 51 N CB -0.348 38.104 38.487 -0.057 0.000 0.993 51 N HN 0.108 nan 8.380 nan 0.000 0.426 52 T N 1.001 115.536 114.554 -0.031 0.000 2.737 52 T HA -0.002 4.348 4.350 0.000 0.000 0.265 52 T C 1.760 176.446 174.700 -0.023 0.000 1.038 52 T CA 0.821 62.906 62.100 -0.026 0.000 1.144 52 T CB -0.125 68.728 68.868 -0.025 0.000 0.866 52 T HN 0.154 nan 8.240 nan 0.000 0.434 53 I N 1.938 122.497 120.570 -0.019 0.000 2.194 53 I HA -0.185 3.985 4.170 0.000 0.000 0.246 53 I C 2.599 178.706 176.117 -0.017 0.000 1.093 53 I CA 1.589 62.880 61.300 -0.016 0.000 1.355 53 I CB -1.862 36.132 38.000 -0.010 0.000 1.046 53 I HN 0.279 nan 8.210 nan 0.000 0.413 54 T N 0.577 115.122 114.554 -0.016 0.000 2.684 54 T HA -0.201 4.149 4.350 0.000 0.000 0.267 54 T C 2.130 176.821 174.700 -0.015 0.000 1.036 54 T CA 1.364 63.456 62.100 -0.014 0.000 1.148 54 T CB -0.215 68.645 68.868 -0.014 0.000 0.863 54 T HN 0.296 nan 8.240 nan 0.000 0.436 55 R N 0.250 120.740 120.500 -0.017 0.000 2.081 55 R HA 0.028 4.368 4.340 0.000 0.000 0.235 55 R C 2.533 178.821 176.300 -0.020 0.000 1.131 55 R CA 1.031 57.121 56.100 -0.017 0.000 0.960 55 R CB -0.546 29.744 30.300 -0.017 0.000 0.856 55 R HN 0.376 nan 8.270 nan 0.000 0.436 56 L N 0.596 121.804 121.223 -0.025 0.000 2.012 56 L HA -0.251 4.090 4.340 0.000 0.000 0.210 56 L C 2.541 179.396 176.870 -0.024 0.000 1.073 56 L CA 1.433 56.255 54.840 -0.031 0.000 0.748 56 L CB -0.468 41.568 42.059 -0.039 0.000 0.891 56 L HN 0.086 nan 8.230 nan 0.000 0.431 57 K N 0.376 120.764 120.400 -0.020 0.000 1.991 57 K HA -0.182 4.138 4.320 0.000 0.000 0.212 57 K C 2.065 178.657 176.600 -0.014 0.000 1.049 57 K CA 1.832 58.109 56.287 -0.015 0.000 0.932 57 K CB -0.263 32.230 32.500 -0.012 0.000 0.717 57 K HN 0.090 nan 8.250 nan 0.000 0.441 58 M N 0.226 119.818 119.600 -0.013 0.000 2.065 58 M HA -0.176 4.304 4.480 0.000 0.000 0.259 58 M C 2.089 178.382 176.300 -0.011 0.000 1.071 58 M CA 2.011 57.304 55.300 -0.011 0.000 1.109 58 M CB -0.471 32.123 32.600 -0.009 0.000 1.313 58 M HN 0.212 nan 8.290 nan 0.000 0.408 59 E N 0.093 120.285 120.200 -0.013 0.000 2.333 59 E HA 0.030 4.380 4.350 0.000 0.000 0.198 59 E C 0.469 177.061 176.600 -0.014 0.000 1.007 59 E CA 0.329 56.721 56.400 -0.014 0.000 0.845 59 E CB -0.157 29.533 29.700 -0.017 0.000 0.766 59 E HN 0.636 nan 8.360 nan 0.000 0.507 60 G N 1.489 110.280 108.800 -0.016 0.000 3.153 60 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 60 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 60 G C -0.913 173.975 174.900 -0.020 0.000 0.995 60 G CA -0.426 44.664 45.100 -0.016 0.000 0.783 60 G HN 0.123 nan 8.290 nan 0.000 0.551 61 I N 1.718 122.274 120.570 -0.023 0.000 2.420 61 I HA 0.543 4.713 4.170 0.000 0.000 0.282 61 I C 0.362 176.464 176.117 -0.025 0.000 1.019 61 I CA -1.291 59.990 61.300 -0.030 0.000 1.130 61 I CB 1.364 39.338 38.000 -0.043 0.000 1.262 61 I HN 0.664 nan 8.210 nan 0.000 0.454 62 E N 5.432 125.620 120.200 -0.020 0.000 2.465 62 E HA 0.301 4.651 4.350 0.000 0.000 0.260 62 E C 1.196 177.784 176.600 -0.019 0.000 0.980 62 E CA 1.112 57.502 56.400 -0.015 0.000 0.927 62 E CB 0.325 30.021 29.700 -0.006 0.000 0.934 62 E HN 0.980 nan 8.360 nan 0.000 0.459 63 G N 2.573 111.360 108.800 -0.021 0.000 2.269 63 G HA2 -0.258 3.702 3.960 0.000 0.000 0.277 63 G HA3 -0.258 3.702 3.960 0.000 0.000 0.277 63 G C -0.028 174.859 174.900 -0.021 0.000 1.008 63 G CA 0.514 45.598 45.100 -0.027 0.000 0.774 63 G HN 0.709 nan 8.290 nan 0.000 0.511 64 A N -0.895 121.915 122.820 -0.017 0.000 2.435 64 A HA 0.823 5.143 4.320 0.000 0.000 0.304 64 A C -0.129 177.452 177.584 -0.005 0.000 1.064 64 A CA -0.146 51.888 52.037 -0.006 0.000 0.727 64 A CB 1.449 20.439 19.000 -0.016 0.000 1.284 64 A HN 0.569 nan 8.150 nan 0.000 0.415 65 K N 1.098 121.502 120.400 0.007 0.000 2.159 65 K HA 0.574 4.894 4.320 0.000 0.000 0.266 65 K C -0.526 176.081 176.600 0.011 0.000 0.975 65 K CA -0.124 56.165 56.287 0.005 0.000 0.865 65 K CB 0.993 33.496 32.500 0.005 0.000 1.087 65 K HN 0.794 nan 8.250 nan 0.000 0.446 66 T N -0.002 114.555 114.554 0.004 0.000 2.794 66 T HA 0.483 4.834 4.350 0.000 0.000 0.280 66 T C -0.486 174.218 174.700 0.007 0.000 0.987 66 T CA -0.804 61.300 62.100 0.006 0.000 0.993 66 T CB 1.342 70.208 68.868 -0.004 0.000 0.939 66 T HN 0.198 nan 8.240 nan 0.000 0.449 67 V N 2.203 122.124 119.914 0.012 0.000 2.531 67 V HA 0.761 4.881 4.120 0.000 0.000 0.301 67 V C -0.056 176.042 176.094 0.008 0.000 1.034 67 V CA -1.037 61.269 62.300 0.009 0.000 0.865 67 V CB 1.536 33.367 31.823 0.013 0.000 0.995 67 V HN 1.265 nan 8.190 nan 0.000 0.424 68 A N 6.779 129.600 122.820 0.002 0.000 2.273 68 A HA 0.877 5.197 4.320 0.000 0.000 0.315 68 A C -0.531 177.053 177.584 -0.001 0.000 1.256 68 A CA -0.484 51.553 52.037 -0.000 0.000 0.851 68 A CB 0.592 19.590 19.000 -0.005 0.000 1.172 68 A HN 1.037 nan 8.150 nan 0.000 0.508 69 I N 0.679 121.249 120.570 -0.001 0.000 2.441 69 I HA 0.714 4.884 4.170 0.000 0.000 0.295 69 I C -0.646 175.468 176.117 -0.005 0.000 0.994 69 I CA -0.614 60.684 61.300 -0.002 0.000 1.144 69 I CB 1.897 39.897 38.000 0.000 0.000 1.314 69 I HN 0.684 nan 8.210 nan 0.000 0.445 70 N N 2.587 121.284 118.700 -0.006 0.000 2.902 70 N HA 0.362 5.102 4.740 0.000 0.000 0.268 70 N C -0.287 175.219 175.510 -0.006 0.000 1.450 70 N CA -0.589 52.457 53.050 -0.008 0.000 0.819 70 N CB 2.615 41.096 38.487 -0.010 0.000 1.540 70 N HN 0.689 nan 8.380 nan 0.000 0.545 71 T N -1.231 113.320 114.554 -0.006 0.000 3.003 71 T HA 0.133 4.483 4.350 0.000 0.000 0.261 71 T C -1.092 173.605 174.700 -0.004 0.000 1.003 71 T CA 0.071 62.168 62.100 -0.004 0.000 0.917 71 T CB -0.102 68.764 68.868 -0.003 0.000 1.084 71 T HN 0.410 nan 8.240 nan 0.000 0.522 72 D N 1.127 121.524 120.400 -0.006 0.000 2.427 72 D HA 0.497 5.137 4.640 0.000 0.000 0.226 72 D C 1.173 177.470 176.300 -0.006 0.000 1.076 72 D CA -0.120 53.877 54.000 -0.005 0.000 0.849 72 D CB 1.703 42.499 40.800 -0.007 0.000 1.052 72 D HN 0.222 nan 8.370 nan 0.000 0.515 73 A N 4.084 126.902 122.820 -0.004 0.000 1.883 73 A HA -0.236 4.084 4.320 0.000 0.000 0.217 73 A C 1.950 179.532 177.584 -0.004 0.000 1.186 73 A CA 1.548 53.583 52.037 -0.004 0.000 0.624 73 A CB -0.508 18.490 19.000 -0.003 0.000 0.822 73 A HN 0.729 nan 8.150 nan 0.000 0.444 74 Q N -0.922 118.876 119.800 -0.004 0.000 2.152 74 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 74 Q C 2.244 178.241 176.000 -0.005 0.000 0.985 74 Q CA 2.047 57.848 55.803 -0.003 0.000 0.863 74 Q CB -0.136 28.601 28.738 -0.002 0.000 0.904 74 Q HN 0.823 nan 8.270 nan 0.000 0.422 75 Q N -0.390 119.406 119.800 -0.007 0.000 2.049 75 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 75 Q C 2.061 178.054 176.000 -0.011 0.000 0.971 75 Q CA 0.940 56.736 55.803 -0.011 0.000 0.833 75 Q CB -0.028 28.701 28.738 -0.015 0.000 0.896 75 Q HN 0.330 nan 8.270 nan 0.000 0.434 76 L N 0.900 122.118 121.223 -0.009 0.000 2.261 76 L HA -0.202 4.138 4.340 0.000 0.000 0.216 76 L C 1.780 178.646 176.870 -0.007 0.000 1.114 76 L CA 1.308 56.143 54.840 -0.008 0.000 0.777 76 L CB -0.410 41.645 42.059 -0.007 0.000 0.910 76 L HN 0.292 nan 8.230 nan 0.000 0.440 77 I N 0.328 120.894 120.570 -0.006 0.000 2.163 77 I HA -0.210 3.960 4.170 0.000 0.000 0.240 77 I C 2.062 178.176 176.117 -0.005 0.000 1.081 77 I CA 1.277 62.574 61.300 -0.005 0.000 1.353 77 I CB -1.001 36.997 38.000 -0.004 0.000 1.054 77 I HN 0.439 nan 8.210 nan 0.000 0.407 78 R N 0.614 121.111 120.500 -0.006 0.000 2.547 78 R HA 0.159 4.499 4.340 0.000 0.000 0.258 78 R C -0.246 176.050 176.300 -0.008 0.000 1.115 78 R CA 0.118 56.215 56.100 -0.006 0.000 1.152 78 R CB -0.778 29.518 30.300 -0.005 0.000 1.221 78 R HN 0.075 nan 8.270 nan 0.000 0.539 79 T N 1.286 115.835 114.554 -0.008 0.000 2.794 79 T HA 0.288 4.638 4.350 0.000 0.000 0.280 79 T C -0.535 174.160 174.700 -0.008 0.000 0.987 79 T CA -0.648 61.446 62.100 -0.010 0.000 0.993 79 T CB 1.929 70.790 68.868 -0.011 0.000 0.939 79 T HN 0.141 nan 8.240 nan 0.000 0.449 80 K N 1.953 122.348 120.400 -0.009 0.000 2.213 80 K HA 0.784 5.104 4.320 0.000 0.000 0.270 80 K C -0.579 176.016 176.600 -0.008 0.000 1.002 80 K CA -0.642 55.641 56.287 -0.008 0.000 0.868 80 K CB 1.705 34.200 32.500 -0.008 0.000 1.093 80 K HN 0.719 nan 8.250 nan 0.000 0.454 81 A N 1.995 124.811 122.820 -0.007 0.000 2.586 81 A HA 0.244 4.564 4.320 0.000 0.000 0.290 81 A C -0.470 177.111 177.584 -0.005 0.000 1.086 81 A CA -0.716 51.318 52.037 -0.006 0.000 0.665 81 A CB 0.898 19.895 19.000 -0.005 0.000 1.279 81 A HN 0.642 nan 8.150 nan 0.000 0.423 82 D N -0.142 120.255 120.400 -0.004 0.000 2.123 82 D HA 0.039 4.679 4.640 0.000 0.000 0.200 82 D C 0.310 176.608 176.300 -0.003 0.000 0.976 82 D CA 1.697 55.694 54.000 -0.004 0.000 0.831 82 D CB 0.226 41.023 40.800 -0.004 0.000 0.974 82 D HN 0.364 nan 8.370 nan 0.000 0.469 83 K N 0.471 120.870 120.400 -0.002 0.000 2.482 83 K HA 0.300 4.620 4.320 0.000 0.000 0.251 83 K C -1.275 175.324 176.600 -0.001 0.000 0.936 83 K CA -0.518 55.768 56.287 -0.002 0.000 0.791 83 K CB 1.931 34.430 32.500 -0.001 0.000 1.213 83 K HN -0.305 nan 8.250 nan 0.000 0.428 84 K N 3.895 124.294 120.400 -0.002 0.000 2.208 84 K HA 0.618 4.938 4.320 0.000 0.000 0.247 84 K C -0.572 176.027 176.600 -0.002 0.000 0.953 84 K CA -0.903 55.382 56.287 -0.003 0.000 0.837 84 K CB 1.577 34.075 32.500 -0.004 0.000 1.131 84 K HN 0.520 nan 8.250 nan 0.000 0.431 85 I N 2.574 123.143 120.570 -0.003 0.000 2.607 85 I HA 0.200 4.370 4.170 0.000 0.000 0.290 85 I C -1.419 174.697 176.117 -0.003 0.000 1.129 85 I CA -1.001 60.297 61.300 -0.003 0.000 1.042 85 I CB 2.004 40.003 38.000 -0.002 0.000 1.242 85 I HN 0.309 nan 8.210 nan 0.000 0.421 86 L N 7.801 129.022 121.223 -0.003 0.000 2.277 86 L HA 0.566 4.906 4.340 0.000 0.000 0.284 86 L C -0.207 176.662 176.870 -0.003 0.000 1.028 86 L CA -0.225 54.613 54.840 -0.003 0.000 0.835 86 L CB 0.726 42.783 42.059 -0.003 0.000 1.215 86 L HN 0.451 nan 8.230 nan 0.000 0.425 87 I N 1.586 122.154 120.570 -0.003 0.000 2.664 87 I HA 0.770 4.940 4.170 0.000 0.000 0.308 87 I C 1.028 177.144 176.117 -0.002 0.000 0.984 87 I CA -0.486 60.813 61.300 -0.003 0.000 1.213 87 I CB 1.390 39.388 38.000 -0.003 0.000 1.379 87 I HN 0.775 nan 8.210 nan 0.000 0.501 88 G N 3.688 112.487 108.800 -0.002 0.000 2.333 88 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 88 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 88 G C 0.669 175.569 174.900 -0.001 0.000 1.059 88 G CA 0.200 45.299 45.100 -0.001 0.000 1.050 88 G HN 0.768 nan 8.290 nan 0.000 0.508 89 K N -0.102 120.298 120.400 -0.001 0.000 2.009 89 K HA -0.088 4.232 4.320 0.000 0.000 0.210 89 K C 2.551 179.151 176.600 -0.000 0.000 1.049 89 K CA 1.813 58.100 56.287 -0.001 0.000 0.929 89 K CB -0.271 32.229 32.500 -0.001 0.000 0.714 89 K HN 0.447 nan 8.250 nan 0.000 0.440 90 K N 1.012 121.412 120.400 -0.000 0.000 1.970 90 K HA -0.134 4.187 4.320 0.000 0.000 0.225 90 K C 2.200 178.801 176.600 0.001 0.000 1.045 90 K CA 1.057 57.344 56.287 0.000 0.000 1.002 90 K CB -1.047 31.453 32.500 0.000 0.000 0.743 90 K HN -0.093 nan 8.250 nan 0.000 0.445 91 L N 0.324 121.547 121.223 0.001 0.000 2.013 91 L HA -0.259 4.081 4.340 0.000 0.000 0.239 91 L C 0.992 177.863 176.870 0.002 0.000 1.100 91 L CA 1.927 56.768 54.840 0.002 0.000 0.826 91 L CB -1.897 40.163 42.059 0.002 0.000 0.921 91 L HN 0.222 nan 8.230 nan 0.000 0.445 92 T N 0.100 114.655 114.554 0.001 0.000 2.794 92 T HA 0.165 4.516 4.350 0.000 0.000 0.296 92 T C 0.822 175.522 174.700 0.001 0.000 0.949 92 T CA -0.330 61.771 62.100 0.001 0.000 1.101 92 T CB 0.746 69.614 68.868 0.001 0.000 0.905 92 T HN 0.066 nan 8.240 nan 0.000 0.516 93 R N 2.089 122.590 120.500 0.001 0.000 3.385 93 R HA 0.287 4.627 4.340 0.000 0.000 0.236 93 R C 1.582 177.882 176.300 0.000 0.000 1.663 93 R CA 0.264 56.364 56.100 0.001 0.000 1.444 93 R CB -0.874 29.427 30.300 0.001 0.000 1.218 93 R HN 1.009 nan 8.270 nan 0.000 0.575 94 G N -0.345 108.455 108.800 -0.000 0.000 2.160 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 94 G C 0.376 175.276 174.900 -0.001 0.000 1.008 94 G CA 0.211 45.310 45.100 -0.001 0.000 0.724 94 G HN 0.449 nan 8.290 nan 0.000 0.514 95 L N -0.152 121.071 121.223 0.000 0.000 2.808 95 L HA 0.518 4.858 4.340 0.000 0.000 0.246 95 L C 1.379 178.249 176.870 0.001 0.000 1.153 95 L CA 0.249 55.089 54.840 0.001 0.000 0.956 95 L CB 0.124 42.185 42.059 0.002 0.000 1.270 95 L HN 1.107 nan 8.230 nan 0.000 0.528 96 G N 0.011 108.811 108.800 -0.000 0.000 2.690 96 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 96 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 96 G C 0.263 175.164 174.900 0.001 0.000 1.277 96 G CA -0.348 44.752 45.100 -0.001 0.000 0.799 96 G HN 0.101 nan 8.290 nan 0.000 0.613 97 A N 0.261 123.081 122.820 0.001 0.000 2.251 97 A HA 0.601 4.921 4.320 0.000 0.000 0.209 97 A C 2.414 180.001 177.584 0.006 0.000 1.187 97 A CA 1.662 53.701 52.037 0.003 0.000 0.823 97 A CB -0.630 18.372 19.000 0.003 0.000 0.846 97 A HN 2.987 nan 8.150 nan 0.000 0.486 98 G N -1.228 107.576 108.800 0.007 0.000 2.295 98 G HA2 0.125 4.085 3.960 0.000 0.000 0.287 98 G HA3 0.125 4.085 3.960 0.000 0.000 0.287 98 G C 1.404 176.312 174.900 0.013 0.000 1.055 98 G CA 0.742 45.848 45.100 0.010 0.000 0.922 98 G HN 2.030 nan 8.290 nan 0.000 0.503 99 G N -0.921 107.886 108.800 0.012 0.000 2.166 99 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 99 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 99 G C 0.344 175.251 174.900 0.012 0.000 0.986 99 G CA 0.819 45.927 45.100 0.014 0.000 0.683 99 G HN 1.544 nan 8.290 nan 0.000 0.527 100 N N 0.758 119.464 118.700 0.010 0.000 2.558 100 N HA 0.379 5.119 4.740 0.000 0.000 0.233 100 N C -0.823 174.692 175.510 0.008 0.000 1.038 100 N CA -1.945 51.111 53.050 0.009 0.000 0.934 100 N CB 1.390 39.883 38.487 0.009 0.000 1.175 100 N HN 0.008 nan 8.380 nan 0.000 0.512 101 P HA -0.186 nan 4.420 nan 0.000 0.216 101 P C 0.886 178.192 177.300 0.010 0.000 1.154 101 P CA 1.794 64.899 63.100 0.008 0.000 0.865 101 P CB 0.377 32.083 31.700 0.009 0.000 0.789 102 K N -0.934 119.472 120.400 0.010 0.000 2.074 102 K HA -0.150 4.170 4.320 0.000 0.000 0.209 102 K C 1.935 178.540 176.600 0.009 0.000 1.048 102 K CA 1.306 57.599 56.287 0.011 0.000 0.926 102 K CB -0.705 31.801 32.500 0.010 0.000 0.713 102 K HN 0.105 nan 8.250 nan 0.000 0.444 103 I N 0.900 121.475 120.570 0.007 0.000 2.286 103 I HA -0.154 4.016 4.170 0.000 0.000 0.248 103 I C 2.482 178.602 176.117 0.005 0.000 1.115 103 I CA 1.549 62.853 61.300 0.006 0.000 1.392 103 I CB -1.770 36.233 38.000 0.005 0.000 1.065 103 I HN 0.277 nan 8.210 nan 0.000 0.418 104 G N 0.349 109.153 108.800 0.005 0.000 2.404 104 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 104 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 104 G C 1.605 176.508 174.900 0.006 0.000 1.174 104 G CA 0.776 45.879 45.100 0.004 0.000 0.780 104 G HN 0.494 nan 8.290 nan 0.000 0.537 105 E N 0.332 120.537 120.200 0.009 0.000 2.051 105 E HA -0.187 4.163 4.350 0.000 0.000 0.192 105 E C 2.228 178.832 176.600 0.006 0.000 0.991 105 E CA 1.441 57.848 56.400 0.010 0.000 0.799 105 E CB -0.239 29.470 29.700 0.016 0.000 0.748 105 E HN 0.608 nan 8.360 nan 0.000 0.449 106 E N -0.027 120.177 120.200 0.006 0.000 2.031 106 E HA -0.221 4.129 4.350 0.000 0.000 0.193 106 E C 2.024 178.625 176.600 0.001 0.000 0.994 106 E CA 1.153 57.555 56.400 0.004 0.000 0.800 106 E CB -0.256 29.447 29.700 0.004 0.000 0.752 106 E HN 0.353 nan 8.360 nan 0.000 0.447 107 A N 1.202 124.022 122.820 0.001 0.000 1.958 107 A HA -0.240 4.080 4.320 0.000 0.000 0.221 107 A C 2.338 179.921 177.584 -0.002 0.000 1.178 107 A CA 2.206 54.243 52.037 -0.000 0.000 0.642 107 A CB -0.906 18.094 19.000 0.000 0.000 0.816 107 A HN 0.457 nan 8.150 nan 0.000 0.453 108 A N -0.125 122.694 122.820 -0.002 0.000 1.825 108 A HA -0.153 4.167 4.320 0.000 0.000 0.214 108 A C 2.059 179.639 177.584 -0.007 0.000 1.206 108 A CA 1.762 53.797 52.037 -0.004 0.000 0.609 108 A CB -0.620 18.378 19.000 -0.004 0.000 0.851 108 A HN 0.518 nan 8.150 nan 0.000 0.445 109 K N -0.357 120.038 120.400 -0.008 0.000 2.107 109 K HA -0.273 4.047 4.320 0.000 0.000 0.211 109 K C 2.086 178.680 176.600 -0.009 0.000 1.049 109 K CA 1.760 58.040 56.287 -0.011 0.000 0.927 109 K CB -0.270 32.225 32.500 -0.009 0.000 0.714 109 K HN 0.733 nan 8.250 nan 0.000 0.452 110 E N 0.842 121.039 120.200 -0.006 0.000 2.070 110 E HA -0.175 4.175 4.350 0.000 0.000 0.197 110 E C 0.698 177.294 176.600 -0.006 0.000 1.004 110 E CA 1.556 57.953 56.400 -0.005 0.000 0.805 110 E CB 0.079 29.778 29.700 -0.003 0.000 0.744 110 E HN 0.128 nan 8.360 nan 0.000 0.451 111 S N 0.023 115.720 115.700 -0.006 0.000 2.618 111 S HA 0.302 4.772 4.470 0.000 0.000 0.242 111 S C 0.978 175.573 174.600 -0.009 0.000 0.972 111 S CA 0.193 58.389 58.200 -0.006 0.000 1.004 111 S CB 0.949 64.146 63.200 -0.005 0.000 0.778 111 S HN 0.411 nan 8.310 nan 0.000 0.459 112 A N 1.200 124.013 122.820 -0.011 0.000 2.131 112 A HA -0.133 4.187 4.320 0.000 0.000 0.220 112 A C 2.086 179.662 177.584 -0.014 0.000 1.158 112 A CA 1.459 53.487 52.037 -0.015 0.000 0.665 112 A CB -0.239 18.749 19.000 -0.019 0.000 0.795 112 A HN 0.420 nan 8.150 nan 0.000 0.460 113 E N 0.682 120.875 120.200 -0.011 0.000 2.024 113 E HA -0.116 4.234 4.350 0.000 0.000 0.190 113 E C 1.968 178.564 176.600 -0.008 0.000 0.974 113 E CA 1.264 57.658 56.400 -0.010 0.000 0.810 113 E CB -0.289 29.406 29.700 -0.008 0.000 0.775 113 E HN 0.623 nan 8.360 nan 0.000 0.453 114 E N 0.556 120.752 120.200 -0.007 0.000 2.396 114 E HA -0.170 4.180 4.350 0.000 0.000 0.200 114 E C 2.120 178.717 176.600 -0.005 0.000 1.023 114 E CA 0.710 57.107 56.400 -0.006 0.000 0.857 114 E CB -0.287 29.410 29.700 -0.005 0.000 0.775 114 E HN 0.424 nan 8.360 nan 0.000 0.525 115 I N 0.883 121.449 120.570 -0.007 0.000 2.429 115 I HA -0.134 4.036 4.170 0.000 0.000 0.247 115 I C 2.668 178.781 176.117 -0.007 0.000 1.099 115 I CA 0.577 61.874 61.300 -0.006 0.000 1.422 115 I CB -0.135 37.860 38.000 -0.008 0.000 1.112 115 I HN 0.002 nan 8.210 nan 0.000 0.430 116 K N 1.582 121.976 120.400 -0.010 0.000 2.152 116 K HA -0.198 4.122 4.320 0.000 0.000 0.206 116 K C 1.981 178.576 176.600 -0.008 0.000 1.048 116 K CA 1.574 57.855 56.287 -0.011 0.000 0.933 116 K CB -0.020 32.472 32.500 -0.014 0.000 0.721 116 K HN 0.317 nan 8.250 nan 0.000 0.447 117 A N 0.504 123.320 122.820 -0.007 0.000 2.016 117 A HA 0.085 4.405 4.320 0.000 0.000 0.217 117 A C 2.165 179.746 177.584 -0.004 0.000 1.162 117 A CA 1.190 53.224 52.037 -0.006 0.000 0.662 117 A CB -0.371 18.625 19.000 -0.005 0.000 0.812 117 A HN 0.427 nan 8.150 nan 0.000 0.450 118 A N 0.268 123.086 122.820 -0.003 0.000 2.015 118 A HA 0.110 4.430 4.320 0.000 0.000 0.219 118 A C 1.676 179.261 177.584 0.002 0.000 1.163 118 A CA 1.371 53.408 52.037 -0.001 0.000 0.646 118 A CB -0.560 18.441 19.000 0.001 0.000 0.806 118 A HN 1.008 nan 8.150 nan 0.000 0.448 119 I N -4.732 115.838 120.570 0.001 0.000 3.966 119 I HA 0.290 4.460 4.170 0.000 0.000 0.324 119 I C 1.383 177.499 176.117 -0.002 0.000 1.517 119 I CA 0.091 61.393 61.300 0.003 0.000 1.117 119 I CB 0.176 38.180 38.000 0.007 0.000 1.190 119 I HN 0.063 nan 8.210 nan 0.000 0.466 120 Q N 2.798 122.595 119.800 -0.005 0.000 2.224 120 Q HA -0.210 4.130 4.340 0.000 0.000 0.213 120 Q C 0.336 176.331 176.000 -0.008 0.000 0.998 120 Q CA 2.143 57.942 55.803 -0.007 0.000 0.895 120 Q CB -0.141 28.593 28.738 -0.007 0.000 0.926 120 Q HN 0.620 nan 8.270 nan 0.000 0.417 121 D N 0.140 120.534 120.400 -0.010 0.000 2.943 121 D HA 0.212 4.852 4.640 0.000 0.000 0.347 121 D C -0.980 175.309 176.300 -0.018 0.000 1.305 121 D CA -0.016 53.976 54.000 -0.014 0.000 0.870 121 D CB 0.631 41.420 40.800 -0.018 0.000 1.081 121 D HN -0.024 nan 8.370 nan 0.000 0.492 122 S N 0.291 115.984 115.700 -0.011 0.000 2.509 122 S HA 0.207 4.677 4.470 0.000 0.000 0.297 122 S C 0.887 175.485 174.600 -0.003 0.000 1.118 122 S CA -0.715 57.478 58.200 -0.010 0.000 1.074 122 S CB 2.526 65.730 63.200 0.005 0.000 1.038 122 S HN 0.105 nan 8.310 nan 0.000 0.498 123 D N 1.184 121.575 120.400 -0.015 0.000 2.240 123 D HA 0.089 4.729 4.640 0.000 0.000 0.206 123 D C 0.353 176.730 176.300 0.130 0.000 0.963 123 D CA 0.912 54.934 54.000 0.036 0.000 0.863 123 D CB 0.311 41.059 40.800 -0.086 0.000 0.973 123 D HN 0.399 nan 8.370 nan 0.000 0.501 124 M N 0.822 120.476 119.600 0.091 0.000 2.378 124 M HA 0.338 4.818 4.480 0.000 0.000 0.289 124 M C -2.247 174.067 176.300 0.024 0.000 1.136 124 M CA -0.501 54.846 55.300 0.078 0.000 0.917 124 M CB 2.812 35.540 32.600 0.214 0.000 1.669 124 M HN -0.402 nan 8.290 nan 0.000 0.461 125 V N 4.698 124.567 119.914 -0.075 0.000 2.577 125 V HA 0.516 4.637 4.120 0.000 0.000 0.303 125 V C -1.278 174.745 176.094 -0.120 0.000 1.042 125 V CA -0.505 61.786 62.300 -0.016 0.000 0.872 125 V CB 1.849 33.671 31.823 -0.003 0.000 0.998 125 V HN 0.733 nan 8.190 nan 0.000 0.423 126 F N 4.787 124.754 119.950 0.029 0.000 2.410 126 F HA 0.600 5.127 4.527 0.000 0.000 0.349 126 F C 0.332 176.143 175.800 0.017 0.000 1.117 126 F CA -0.503 57.513 58.000 0.026 0.000 1.104 126 F CB 1.316 40.331 39.000 0.025 0.000 1.122 126 F HN 0.265 nan 8.300 nan 0.000 0.483 127 I N 3.071 123.733 120.570 0.153 0.000 2.354 127 I HA 0.278 4.448 4.170 0.000 0.000 0.286 127 I C -0.015 176.161 176.117 0.099 0.000 1.007 127 I CA -0.277 61.081 61.300 0.098 0.000 1.167 127 I CB 1.507 39.539 38.000 0.053 0.000 1.320 127 I HN 0.487 nan 8.210 nan 0.000 0.458 128 T N 5.689 120.292 114.554 0.083 0.000 2.885 128 T HA 0.790 5.140 4.350 0.000 0.000 0.285 128 T C -0.642 174.072 174.700 0.023 0.000 1.019 128 T CA -0.318 61.816 62.100 0.056 0.000 1.010 128 T CB 1.214 70.114 68.868 0.053 0.000 1.022 128 T HN 0.925 nan 8.240 nan 0.000 0.466 129 C N 1.098 120.402 119.300 0.006 0.000 3.037 129 C HA 0.808 5.268 4.460 0.000 0.000 0.335 129 C C 0.032 175.007 174.990 -0.026 0.000 1.333 129 C CA -0.644 58.367 59.018 -0.012 0.000 1.211 129 C CB 0.422 28.157 27.740 -0.007 0.000 1.377 129 C HN 1.157 nan 8.230 nan 0.000 0.451 130 G N 1.470 110.246 108.800 -0.040 0.000 2.428 130 G HA2 0.568 4.528 3.960 0.000 0.000 0.320 130 G HA3 0.568 4.528 3.960 0.000 0.000 0.320 130 G C -0.464 174.413 174.900 -0.037 0.000 1.098 130 G CA -0.472 44.599 45.100 -0.048 0.000 0.984 130 G HN 0.905 nan 8.290 nan 0.000 0.444 131 L N 1.696 122.896 121.223 -0.038 0.000 2.485 131 L HA 0.373 4.714 4.340 0.000 0.000 0.275 131 L C 1.517 178.372 176.870 -0.025 0.000 1.207 131 L CA 1.358 56.176 54.840 -0.035 0.000 0.855 131 L CB 1.011 43.038 42.059 -0.054 0.000 1.114 131 L HN 0.820 nan 8.230 nan 0.000 0.485 132 G N 1.477 110.269 108.800 -0.015 0.000 2.421 132 G HA2 -0.132 3.828 3.960 0.000 0.000 0.188 132 G HA3 -0.132 3.828 3.960 0.000 0.000 0.188 132 G C 0.321 175.229 174.900 0.013 0.000 1.001 132 G CA -0.254 44.848 45.100 0.004 0.000 0.693 132 G HN 0.977 nan 8.290 nan 0.000 0.479 133 G N -0.508 108.294 108.800 0.004 0.000 2.695 133 G HA2 0.593 4.553 3.960 0.000 0.000 0.213 133 G HA3 0.593 4.553 3.960 0.000 0.000 0.213 133 G C 1.118 176.020 174.900 0.004 0.000 1.406 133 G CA 0.558 45.662 45.100 0.006 0.000 1.049 133 G HN 1.138 nan 8.290 nan 0.000 0.573 134 G N -1.864 106.938 108.800 0.002 0.000 2.828 134 G HA2 0.153 4.113 3.960 0.000 0.000 0.201 134 G HA3 0.153 4.113 3.960 0.000 0.000 0.201 134 G C 1.584 176.485 174.900 0.001 0.000 1.102 134 G CA 1.376 46.478 45.100 0.004 0.000 0.815 134 G HN 0.529 nan 8.290 nan 0.000 0.590 135 T N 1.338 115.891 114.554 -0.002 0.000 2.588 135 T HA -0.007 4.343 4.350 0.000 0.000 0.261 135 T C 2.475 177.173 174.700 -0.003 0.000 1.069 135 T CA 1.703 63.802 62.100 -0.003 0.000 1.172 135 T CB -0.887 67.977 68.868 -0.007 0.000 0.863 135 T HN 0.286 nan 8.240 nan 0.000 0.408 136 G N 1.326 110.122 108.800 -0.007 0.000 2.514 136 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 136 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 136 G C 1.746 176.646 174.900 -0.001 0.000 1.198 136 G CA 1.758 46.855 45.100 -0.006 0.000 0.780 136 G HN 0.492 nan 8.290 nan 0.000 0.565 137 T N 0.883 115.435 114.554 -0.003 0.000 2.699 137 T HA -0.111 4.239 4.350 0.000 0.000 0.268 137 T C 2.409 177.114 174.700 0.008 0.000 1.036 137 T CA 1.758 63.858 62.100 -0.001 0.000 1.147 137 T CB -0.597 68.269 68.868 -0.003 0.000 0.862 137 T HN 0.405 nan 8.240 nan 0.000 0.446 138 G N 1.115 109.920 108.800 0.009 0.000 2.395 138 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 138 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 138 G C 1.955 176.864 174.900 0.016 0.000 1.177 138 G CA 1.112 46.220 45.100 0.014 0.000 0.794 138 G HN 0.624 nan 8.290 nan 0.000 0.532 139 S N 1.536 117.242 115.700 0.010 0.000 2.345 139 S HA 0.154 4.624 4.470 0.000 0.000 0.219 139 S C 2.685 177.294 174.600 0.015 0.000 1.031 139 S CA 1.547 59.752 58.200 0.009 0.000 0.984 139 S CB -0.815 62.388 63.200 0.004 0.000 0.874 139 S HN 0.708 nan 8.310 nan 0.000 0.451 140 A N 3.539 126.369 122.820 0.017 0.000 1.923 140 A HA -0.164 4.156 4.320 0.000 0.000 0.222 140 A C 0.231 177.839 177.584 0.040 0.000 1.258 140 A CA 2.389 54.441 52.037 0.025 0.000 0.670 140 A CB -2.178 16.835 19.000 0.023 0.000 0.834 140 A HN 0.574 nan 8.150 nan 0.000 0.470 141 P HA -0.064 nan 4.420 nan 0.000 0.215 141 P C 1.678 179.013 177.300 0.058 0.000 1.157 141 P CA 1.342 64.508 63.100 0.109 0.000 0.859 141 P CB -0.163 31.619 31.700 0.138 0.000 0.786 142 V N -0.234 119.689 119.914 0.015 0.000 2.282 142 V HA -0.227 3.893 4.120 0.000 0.000 0.249 142 V C 2.463 178.528 176.094 -0.048 0.000 1.057 142 V CA 1.883 64.161 62.300 -0.037 0.000 1.032 142 V CB -1.346 30.465 31.823 -0.021 0.000 0.645 142 V HN -0.035 nan 8.190 nan 0.000 0.447 143 V N 0.157 120.061 119.914 -0.017 0.000 2.332 143 V HA -0.293 3.827 4.120 0.000 0.000 0.248 143 V C 2.705 178.788 176.094 -0.018 0.000 1.055 143 V CA 2.077 64.369 62.300 -0.014 0.000 1.038 143 V CB -1.129 30.696 31.823 0.004 0.000 0.651 143 V HN 0.582 nan 8.190 nan 0.000 0.450 144 A N -0.561 122.259 122.820 -0.000 0.000 1.883 144 A HA -0.309 4.011 4.320 0.000 0.000 0.217 144 A C 2.291 179.860 177.584 -0.025 0.000 1.186 144 A CA 2.196 54.244 52.037 0.018 0.000 0.624 144 A CB -0.552 18.500 19.000 0.088 0.000 0.822 144 A HN 0.636 nan 8.150 nan 0.000 0.444 145 E N -0.303 119.811 120.200 -0.143 0.000 2.077 145 E HA -0.163 4.187 4.350 0.000 0.000 0.193 145 E C 1.908 178.425 176.600 -0.139 0.000 0.989 145 E CA 1.252 57.481 56.400 -0.285 0.000 0.800 145 E CB -0.222 29.123 29.700 -0.593 0.000 0.746 145 E HN 0.676 nan 8.360 nan 0.000 0.452 146 I N 0.438 120.948 120.570 -0.101 0.000 2.226 146 I HA -0.272 3.898 4.170 0.000 0.000 0.245 146 I C 2.714 178.807 176.117 -0.040 0.000 1.100 146 I CA 1.022 62.285 61.300 -0.061 0.000 1.374 146 I CB -0.416 37.558 38.000 -0.044 0.000 1.057 146 I HN 0.152 nan 8.210 nan 0.000 0.413 147 S N 0.807 116.488 115.700 -0.032 0.000 2.359 147 S HA -0.255 4.215 4.470 0.000 0.000 0.223 147 S C 2.114 176.704 174.600 -0.018 0.000 1.039 147 S CA 1.670 59.858 58.200 -0.020 0.000 1.042 147 S CB -0.146 63.044 63.200 -0.017 0.000 0.915 147 S HN 0.307 nan 8.310 nan 0.000 0.439 148 K N 0.380 120.769 120.400 -0.019 0.000 2.097 148 K HA -0.038 4.282 4.320 0.000 0.000 0.206 148 K C 2.296 178.890 176.600 -0.011 0.000 1.049 148 K CA 1.194 57.475 56.287 -0.009 0.000 0.933 148 K CB -0.124 32.381 32.500 0.009 0.000 0.717 148 K HN 0.349 nan 8.250 nan 0.000 0.442 149 K N 0.872 121.259 120.400 -0.023 0.000 2.147 149 K HA -0.122 4.198 4.320 0.000 0.000 0.205 149 K C 1.899 178.492 176.600 -0.013 0.000 1.049 149 K CA 1.289 57.563 56.287 -0.020 0.000 0.936 149 K CB -0.176 32.306 32.500 -0.031 0.000 0.722 149 K HN 0.348 nan 8.250 nan 0.000 0.446 150 I N -2.676 117.886 120.570 -0.013 0.000 3.735 150 I HA 0.196 4.366 4.170 0.000 0.000 0.310 150 I C 0.736 176.852 176.117 -0.002 0.000 1.270 150 I CA 0.482 61.777 61.300 -0.008 0.000 1.207 150 I CB -0.226 37.769 38.000 -0.008 0.000 1.013 150 I HN 0.207 nan 8.210 nan 0.000 0.452 151 G N 1.434 110.234 108.800 -0.001 0.000 2.168 151 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 151 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 151 G C 0.445 175.351 174.900 0.010 0.000 0.977 151 G CA 0.136 45.238 45.100 0.004 0.000 0.659 151 G HN 0.980 nan 8.290 nan 0.000 0.533 152 A N -0.173 122.651 122.820 0.006 0.000 2.407 152 A HA 0.646 4.966 4.320 0.000 0.000 0.248 152 A C 0.764 178.348 177.584 -0.001 0.000 1.082 152 A CA 0.003 52.047 52.037 0.012 0.000 0.785 152 A CB 0.573 19.575 19.000 0.003 0.000 1.020 152 A HN 1.327 nan 8.150 nan 0.000 0.489 153 L N 2.536 123.766 121.223 0.011 0.000 2.456 153 L HA 0.189 4.529 4.340 0.000 0.000 0.277 153 L C -0.203 176.608 176.870 -0.099 0.000 1.124 153 L CA 0.017 54.835 54.840 -0.036 0.000 0.880 153 L CB 0.094 42.137 42.059 -0.026 0.000 1.192 153 L HN 0.749 nan 8.230 nan 0.000 0.463 154 T N 4.616 119.114 114.554 -0.093 0.000 2.771 154 T HA 0.427 4.777 4.350 0.000 0.000 0.291 154 T C -0.271 174.335 174.700 -0.157 0.000 0.954 154 T CA -0.328 61.705 62.100 -0.113 0.000 1.045 154 T CB 1.419 70.260 68.868 -0.045 0.000 0.917 154 T HN 0.355 nan 8.240 nan 0.000 0.484 155 V N 2.630 122.396 119.914 -0.246 0.000 2.524 155 V HA 0.693 4.813 4.120 0.000 0.000 0.297 155 V C 0.033 176.071 176.094 -0.095 0.000 1.035 155 V CA -1.067 61.091 62.300 -0.236 0.000 0.867 155 V CB 1.558 33.068 31.823 -0.521 0.000 1.004 155 V HN 1.076 nan 8.190 nan 0.000 0.426 156 A N 4.136 126.956 122.820 0.000 0.000 2.282 156 A HA 0.901 5.221 4.320 0.000 0.000 0.319 156 A C -0.485 177.155 177.584 0.093 0.000 1.121 156 A CA -0.536 51.534 52.037 0.056 0.000 0.836 156 A CB 1.621 20.646 19.000 0.042 0.000 1.146 156 A HN 0.932 nan 8.150 nan 0.000 0.494 157 V N 2.617 122.591 119.914 0.100 0.000 2.670 157 V HA 0.302 4.422 4.120 0.000 0.000 0.258 157 V C -0.225 175.895 176.094 0.044 0.000 0.906 157 V CA -0.304 62.050 62.300 0.089 0.000 0.887 157 V CB 0.402 32.305 31.823 0.132 0.000 1.059 157 V HN 1.000 nan 8.190 nan 0.000 0.484 158 V N 0.659 120.585 119.914 0.020 0.000 2.850 158 V HA 0.975 5.095 4.120 0.000 0.000 0.315 158 V C 0.299 176.375 176.094 -0.031 0.000 1.064 158 V CA -0.230 62.065 62.300 -0.007 0.000 0.979 158 V CB 1.929 33.744 31.823 -0.013 0.000 1.039 158 V HN 0.717 nan 8.190 nan 0.000 0.452 159 T N 1.277 115.801 114.554 -0.050 0.000 2.940 159 T HA 0.748 5.098 4.350 0.000 0.000 0.288 159 T C -0.673 173.970 174.700 -0.096 0.000 1.033 159 T CA -0.711 61.341 62.100 -0.080 0.000 1.033 159 T CB 1.559 70.372 68.868 -0.091 0.000 1.079 159 T HN 0.617 nan 8.240 nan 0.000 0.496 160 L N 2.824 123.969 121.223 -0.130 0.000 2.375 160 L HA 0.605 4.945 4.340 0.000 0.000 0.268 160 L C -2.011 174.763 176.870 -0.160 0.000 1.058 160 L CA -2.381 52.381 54.840 -0.131 0.000 0.803 160 L CB 0.932 42.911 42.059 -0.134 0.000 1.212 160 L HN 0.596 nan 8.230 nan 0.000 0.451 161 P HA 0.139 nan 4.420 nan 0.000 0.277 161 P C -0.663 176.603 177.300 -0.056 0.000 1.240 161 P CA -0.354 62.723 63.100 -0.039 0.000 0.798 161 P CB 0.475 32.204 31.700 0.048 0.000 0.979 162 F N 0.485 120.475 119.950 0.066 0.000 2.506 162 F HA -0.050 4.477 4.527 0.000 0.000 0.351 162 F C 2.088 177.926 175.800 0.063 0.000 1.136 162 F CA 0.103 58.138 58.000 0.058 0.000 1.298 162 F CB -0.028 38.997 39.000 0.041 0.000 1.145 162 F HN 0.059 nan 8.300 nan 0.000 0.593 163 V N 2.701 122.793 119.914 0.298 0.000 2.490 163 V HA -0.328 3.792 4.120 0.000 0.000 0.250 163 V C 2.149 178.326 176.094 0.139 0.000 1.061 163 V CA 1.771 64.174 62.300 0.171 0.000 1.064 163 V CB -0.771 31.137 31.823 0.142 0.000 0.670 163 V HN 0.805 nan 8.190 nan 0.000 0.461 164 M N -0.316 119.377 119.600 0.155 0.000 2.260 164 M HA -0.223 4.258 4.480 0.000 0.000 0.261 164 M C 1.955 178.298 176.300 0.071 0.000 1.066 164 M CA 1.686 57.023 55.300 0.061 0.000 1.082 164 M CB -0.550 32.041 32.600 -0.016 0.000 1.388 164 M HN 0.415 nan 8.290 nan 0.000 0.419 165 E N 0.372 120.649 120.200 0.129 0.000 2.478 165 E HA 0.136 4.486 4.350 0.000 0.000 0.198 165 E C 0.919 177.569 176.600 0.084 0.000 1.046 165 E CA 0.209 56.681 56.400 0.121 0.000 0.870 165 E CB -0.016 29.790 29.700 0.177 0.000 0.818 165 E HN 0.587 nan 8.360 nan 0.000 0.527 166 G N 1.301 110.143 108.800 0.070 0.000 2.756 166 G HA2 -0.292 3.668 3.960 0.000 0.000 0.678 166 G HA3 -0.292 3.668 3.960 0.000 0.000 0.678 166 G C 0.084 175.010 174.900 0.043 0.000 1.349 166 G CA -0.082 45.048 45.100 0.049 0.000 0.847 166 G HN 0.100 nan 8.290 nan 0.000 0.548 167 K N -0.688 119.731 120.400 0.032 0.000 1.985 167 K HA 0.030 4.350 4.320 0.000 0.000 0.210 167 K C 2.803 179.417 176.600 0.023 0.000 1.047 167 K CA 2.014 58.316 56.287 0.025 0.000 0.932 167 K CB -0.450 32.062 32.500 0.020 0.000 0.716 167 K HN 0.461 nan 8.250 nan 0.000 0.439 168 V N 1.358 121.286 119.914 0.023 0.000 2.277 168 V HA -0.332 3.789 4.120 0.000 0.000 0.253 168 V C 2.419 178.526 176.094 0.022 0.000 1.067 168 V CA 2.085 64.398 62.300 0.021 0.000 1.047 168 V CB -0.562 31.274 31.823 0.022 0.000 0.649 168 V HN 0.305 nan 8.190 nan 0.000 0.447 169 R N -0.666 119.853 120.500 0.032 0.000 2.082 169 R HA -0.158 4.182 4.340 0.000 0.000 0.234 169 R C 2.187 178.498 176.300 0.020 0.000 1.136 169 R CA 2.250 58.371 56.100 0.035 0.000 0.935 169 R CB -0.875 29.461 30.300 0.060 0.000 0.842 169 R HN 0.491 nan 8.270 nan 0.000 0.430 170 M N 0.610 120.221 119.600 0.018 0.000 2.082 170 M HA -0.183 4.297 4.480 0.000 0.000 0.258 170 M C 1.874 178.164 176.300 -0.016 0.000 1.069 170 M CA 1.912 57.211 55.300 -0.003 0.000 1.102 170 M CB -0.410 32.192 32.600 0.003 0.000 1.336 170 M HN -0.012 nan 8.290 nan 0.000 0.404 171 K N 0.190 120.587 120.400 -0.004 0.000 2.020 171 K HA -0.180 4.140 4.320 0.000 0.000 0.212 171 K C 1.565 178.158 176.600 -0.012 0.000 1.050 171 K CA 2.597 58.880 56.287 -0.006 0.000 0.929 171 K CB -0.737 31.766 32.500 0.005 0.000 0.714 171 K HN 0.708 nan 8.250 nan 0.000 0.443 172 N N -0.417 118.279 118.700 -0.006 0.000 2.120 172 N HA -0.157 4.583 4.740 0.000 0.000 0.188 172 N C 1.754 177.250 175.510 -0.023 0.000 1.024 172 N CA 0.865 53.911 53.050 -0.007 0.000 0.852 172 N CB -0.249 38.239 38.487 0.001 0.000 1.003 172 N HN 0.345 nan 8.380 nan 0.000 0.424 173 A N 1.601 124.402 122.820 -0.032 0.000 1.892 173 A HA -0.194 4.126 4.320 0.000 0.000 0.218 173 A C 2.179 179.704 177.584 -0.098 0.000 1.188 173 A CA 1.427 53.430 52.037 -0.057 0.000 0.631 173 A CB -0.393 18.570 19.000 -0.061 0.000 0.822 173 A HN 0.142 nan 8.150 nan 0.000 0.447 174 M N -0.345 119.189 119.600 -0.110 0.000 2.067 174 M HA -0.141 4.339 4.480 0.000 0.000 0.260 174 M C 1.962 178.195 176.300 -0.112 0.000 1.069 174 M CA 1.663 56.860 55.300 -0.172 0.000 1.117 174 M CB -1.711 30.811 32.600 -0.130 0.000 1.334 174 M HN 0.547 nan 8.290 nan 0.000 0.407 175 E N -0.385 119.790 120.200 -0.042 0.000 2.118 175 E HA -0.149 4.201 4.350 0.000 0.000 0.195 175 E C 2.058 178.658 176.600 -0.001 0.000 0.992 175 E CA 1.170 57.569 56.400 -0.002 0.000 0.804 175 E CB -0.375 29.330 29.700 0.008 0.000 0.741 175 E HN 0.646 nan 8.360 nan 0.000 0.458 176 G N 1.478 110.266 108.800 -0.020 0.000 2.404 176 G HA2 -0.244 3.717 3.960 0.000 0.000 0.215 176 G HA3 -0.244 3.717 3.960 0.000 0.000 0.215 176 G C 1.552 176.444 174.900 -0.014 0.000 1.174 176 G CA 0.391 45.486 45.100 -0.009 0.000 0.780 176 G HN 0.147 nan 8.290 nan 0.000 0.537 177 L N 0.725 121.905 121.223 -0.071 0.000 2.127 177 L HA -0.039 4.301 4.340 0.000 0.000 0.211 177 L C 2.563 179.455 176.870 0.037 0.000 1.089 177 L CA 2.365 57.143 54.840 -0.102 0.000 0.757 177 L CB -0.427 41.421 42.059 -0.352 0.000 0.899 177 L HN 0.331 nan 8.230 nan 0.000 0.434 178 E N -0.083 120.165 120.200 0.079 0.000 2.001 178 E HA -0.217 4.133 4.350 0.000 0.000 0.195 178 E C 2.326 178.982 176.600 0.094 0.000 1.002 178 E CA 1.624 58.150 56.400 0.209 0.000 0.819 178 E CB -0.253 29.542 29.700 0.158 0.000 0.769 178 E HN 0.346 nan 8.360 nan 0.000 0.454 179 R N -0.339 120.188 120.500 0.045 0.000 2.162 179 R HA -0.238 4.102 4.340 0.000 0.000 0.245 179 R C 2.481 178.773 176.300 -0.014 0.000 1.129 179 R CA 1.799 57.906 56.100 0.011 0.000 0.940 179 R CB -1.005 29.327 30.300 0.053 0.000 0.875 179 R HN 0.242 nan 8.270 nan 0.000 0.437 180 L N 1.636 122.883 121.223 0.041 0.000 2.051 180 L HA -0.260 4.080 4.340 0.000 0.000 0.214 180 L C 2.341 179.224 176.870 0.023 0.000 1.076 180 L CA 1.880 56.753 54.840 0.054 0.000 0.758 180 L CB -0.451 41.638 42.059 0.050 0.000 0.890 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 K N -0.975 119.446 120.400 0.035 0.000 2.103 181 K HA -0.235 4.085 4.320 0.000 0.000 0.207 181 K C 1.974 178.526 176.600 -0.080 0.000 1.048 181 K CA 1.741 58.041 56.287 0.022 0.000 0.930 181 K CB -0.093 32.457 32.500 0.082 0.000 0.716 181 K HN 0.506 nan 8.250 nan 0.000 0.444 182 Q N -0.856 118.819 119.800 -0.208 0.000 2.437 182 Q HA -0.104 4.236 4.340 0.000 0.000 0.210 182 Q C 0.234 175.964 176.000 -0.450 0.000 0.972 182 Q CA 0.778 56.358 55.803 -0.372 0.000 0.903 182 Q CB 0.205 28.625 28.738 -0.530 0.000 0.967 182 Q HN 0.423 nan 8.270 nan 0.000 0.486 183 H N -0.948 118.128 119.070 0.010 0.000 2.549 183 H HA 0.326 4.882 4.556 0.000 0.000 0.253 183 H C -0.434 174.891 175.328 -0.006 0.000 1.170 183 H CA -0.017 56.031 56.048 0.001 0.000 0.943 183 H CB 0.511 30.274 29.762 0.002 0.000 1.849 183 H HN -0.029 nan 8.280 nan 0.000 0.603 184 T N -0.487 114.102 114.554 0.057 0.000 2.916 184 T HA 0.200 4.550 4.350 0.000 0.000 0.292 184 T C 0.702 175.401 174.700 -0.001 0.000 1.064 184 T CA -0.633 61.483 62.100 0.025 0.000 1.011 184 T CB 2.710 71.590 68.868 0.020 0.000 1.152 184 T HN 0.034 nan 8.240 nan 0.000 0.510 185 D N 0.781 121.166 120.400 -0.024 0.000 2.324 185 D HA 0.090 4.730 4.640 0.000 0.000 0.212 185 D C 0.700 176.980 176.300 -0.034 0.000 0.984 185 D CA 0.999 54.978 54.000 -0.035 0.000 0.885 185 D CB 0.689 41.455 40.800 -0.056 0.000 0.996 185 D HN 0.593 nan 8.370 nan 0.000 0.505 186 T N 0.708 115.242 114.554 -0.034 0.000 3.355 186 T HA 0.312 4.662 4.350 0.000 0.000 0.324 186 T C -1.714 172.987 174.700 0.002 0.000 0.932 186 T CA -0.769 61.322 62.100 -0.015 0.000 1.032 186 T CB 0.553 69.409 68.868 -0.020 0.000 1.027 186 T HN -0.155 nan 8.240 nan 0.000 0.456 187 L N 6.585 127.822 121.223 0.024 0.000 2.260 187 L HA 0.722 5.062 4.340 0.000 0.000 0.289 187 L C -0.831 176.071 176.870 0.054 0.000 1.057 187 L CA -0.331 54.535 54.840 0.044 0.000 0.811 187 L CB 0.974 43.072 42.059 0.064 0.000 1.184 187 L HN 0.541 nan 8.230 nan 0.000 0.429 188 V N 6.405 126.352 119.914 0.055 0.000 2.347 188 V HA 0.522 4.643 4.120 0.000 0.000 0.280 188 V C -0.176 175.940 176.094 0.036 0.000 1.021 188 V CA -0.657 61.675 62.300 0.053 0.000 0.847 188 V CB 1.467 33.334 31.823 0.072 0.000 0.990 188 V HN 0.610 nan 8.190 nan 0.000 0.444 189 V N 3.476 123.403 119.914 0.022 0.000 2.555 189 V HA 0.756 4.876 4.120 0.000 0.000 0.302 189 V C -0.704 175.377 176.094 -0.022 0.000 1.038 189 V CA -0.851 61.444 62.300 -0.009 0.000 0.887 189 V CB 1.747 33.551 31.823 -0.031 0.000 0.991 189 V HN 0.564 nan 8.190 nan 0.000 0.434 190 I N 5.201 125.744 120.570 -0.046 0.000 2.378 190 I HA 0.575 4.745 4.170 0.000 0.000 0.291 190 I C -2.567 173.489 176.117 -0.102 0.000 0.992 190 I CA -2.297 58.966 61.300 -0.063 0.000 1.154 190 I CB 2.031 39.992 38.000 -0.065 0.000 1.315 190 I HN 0.467 nan 8.210 nan 0.000 0.448 191 P HA 0.343 nan 4.420 nan 0.000 0.245 191 P C 0.221 177.395 177.300 -0.211 0.000 1.740 191 P CA -0.340 62.679 63.100 -0.134 0.000 1.125 191 P CB 0.159 31.809 31.700 -0.082 0.000 1.747 192 N N 1.473 119.972 118.700 -0.335 0.000 2.187 192 N HA -0.306 4.434 4.740 0.000 0.000 0.194 192 N C 1.644 176.766 175.510 -0.648 0.000 1.002 192 N CA 1.089 53.777 53.050 -0.604 0.000 0.882 192 N CB -0.032 37.837 38.487 -1.031 0.000 1.003 192 N HN 0.368 nan 8.380 nan 0.000 0.443 193 E N 1.568 121.522 120.200 -0.410 0.000 2.058 193 E HA -0.166 4.184 4.350 0.000 0.000 0.194 193 E C 1.339 177.925 176.600 -0.024 0.000 0.997 193 E CA 1.343 57.686 56.400 -0.095 0.000 0.801 193 E CB 0.017 29.732 29.700 0.025 0.000 0.746 193 E HN 0.104 nan 8.360 nan 0.000 0.450 194 K N 0.029 120.399 120.400 -0.050 0.000 2.442 194 K HA -0.146 4.174 4.320 0.000 0.000 0.200 194 K C 1.817 178.404 176.600 -0.021 0.000 1.045 194 K CA 0.396 56.678 56.287 -0.007 0.000 0.937 194 K CB -0.317 32.172 32.500 -0.019 0.000 0.757 194 K HN 0.197 nan 8.250 nan 0.000 0.474 195 L N -0.142 121.013 121.223 -0.113 0.000 2.131 195 L HA -0.119 4.221 4.340 0.000 0.000 0.210 195 L C 1.814 178.632 176.870 -0.087 0.000 1.092 195 L CA 1.449 56.208 54.840 -0.135 0.000 0.759 195 L CB -0.702 41.231 42.059 -0.211 0.000 0.903 195 L HN 0.039 nan 8.230 nan 0.000 0.435 196 F N -0.206 119.816 119.950 0.119 0.000 2.451 196 F HA -0.106 4.421 4.527 0.000 0.000 0.299 196 F C 2.294 178.121 175.800 0.046 0.000 1.101 196 F CA 0.573 58.619 58.000 0.078 0.000 1.436 196 F CB -0.649 38.397 39.000 0.077 0.000 1.074 196 F HN 0.248 nan 8.300 nan 0.000 0.553 197 E N -0.420 119.888 120.200 0.180 0.000 2.481 197 E HA -0.010 4.340 4.350 0.000 0.000 0.195 197 E C 1.844 178.492 176.600 0.080 0.000 1.047 197 E CA 0.375 56.843 56.400 0.113 0.000 0.867 197 E CB 0.148 29.895 29.700 0.078 0.000 0.858 197 E HN 0.435 nan 8.360 nan 0.000 0.513 198 I N -0.848 119.768 120.570 0.077 0.000 3.393 198 I HA 0.035 4.205 4.170 0.000 0.000 0.250 198 I C 0.919 177.077 176.117 0.068 0.000 1.122 198 I CA -0.015 61.317 61.300 0.053 0.000 1.484 198 I CB 0.404 38.420 38.000 0.027 0.000 1.468 198 I HN -0.135 nan 8.210 nan 0.000 0.461 199 V N 2.012 121.977 119.914 0.086 0.000 3.036 199 V HA 0.282 4.402 4.120 0.000 0.000 0.308 199 V C -2.103 174.098 176.094 0.179 0.000 1.070 199 V CA -1.613 60.750 62.300 0.106 0.000 1.056 199 V CB 1.585 33.457 31.823 0.082 0.000 1.084 199 V HN -0.020 nan 8.190 nan 0.000 0.471 200 P HA 0.190 nan 4.420 nan 0.000 0.277 200 P C -0.868 176.513 177.300 0.135 0.000 1.271 200 P CA -0.545 62.621 63.100 0.110 0.000 0.795 200 P CB 0.351 32.083 31.700 0.054 0.000 1.101 201 N N 1.051 119.744 118.700 -0.013 0.000 2.454 201 N HA 0.212 4.952 4.740 0.000 0.000 0.254 201 N C -0.002 175.458 175.510 -0.082 0.000 1.228 201 N CA 0.817 53.759 53.050 -0.180 0.000 0.900 201 N CB 0.006 38.364 38.487 -0.215 0.000 1.089 201 N HN 0.446 nan 8.380 nan 0.000 0.449 202 M N -1.146 118.389 119.600 -0.108 0.000 2.694 202 M HA 0.473 4.953 4.480 0.000 0.000 0.276 202 M C -3.153 173.085 176.300 -0.103 0.000 1.167 202 M CA -1.672 53.599 55.300 -0.048 0.000 0.849 202 M CB 1.612 34.234 32.600 0.037 0.000 1.705 202 M HN 0.014 nan 8.290 nan 0.000 0.504 203 P HA 0.030 nan 4.420 nan 0.000 0.267 203 P C 0.708 177.880 177.300 -0.214 0.000 1.200 203 P CA -0.533 62.486 63.100 -0.135 0.000 0.772 203 P CB 0.539 32.186 31.700 -0.088 0.000 0.855 204 L N 2.632 123.680 121.223 -0.291 0.000 2.351 204 L HA -0.203 4.137 4.340 0.000 0.000 0.220 204 L C 1.745 178.267 176.870 -0.580 0.000 1.127 204 L CA 1.973 56.490 54.840 -0.539 0.000 0.786 204 L CB -0.462 41.332 42.059 -0.442 0.000 0.914 204 L HN 0.506 nan 8.230 nan 0.000 0.443 205 K N -0.517 119.743 120.400 -0.233 0.000 2.044 205 K HA -0.164 4.156 4.320 0.000 0.000 0.204 205 K C 2.004 178.610 176.600 0.010 0.000 1.049 205 K CA 0.847 57.114 56.287 -0.034 0.000 0.945 205 K CB 0.111 32.621 32.500 0.018 0.000 0.724 205 K HN 0.233 nan 8.250 nan 0.000 0.440 206 L N 1.235 122.433 121.223 -0.041 0.000 2.156 206 L HA 0.051 4.391 4.340 0.000 0.000 0.208 206 L C 2.517 179.383 176.870 -0.006 0.000 1.095 206 L CA 1.615 56.456 54.840 0.002 0.000 0.770 206 L CB -1.250 40.807 42.059 -0.004 0.000 0.914 206 L HN 0.223 nan 8.230 nan 0.000 0.439 207 A N -0.378 122.360 122.820 -0.135 0.000 1.892 207 A HA -0.247 4.074 4.320 0.000 0.000 0.218 207 A C 2.165 179.786 177.584 0.062 0.000 1.188 207 A CA 1.736 53.650 52.037 -0.206 0.000 0.631 207 A CB -0.945 17.565 19.000 -0.817 0.000 0.822 207 A HN 0.301 nan 8.150 nan 0.000 0.447 208 F N 0.491 120.474 119.950 0.055 0.000 2.154 208 F HA -0.181 4.346 4.527 0.000 0.000 0.301 208 F C 2.290 178.139 175.800 0.082 0.000 1.087 208 F CA 1.520 59.602 58.000 0.137 0.000 1.274 208 F CB -0.410 38.645 39.000 0.092 0.000 1.009 208 F HN 0.137 nan 8.300 nan 0.000 0.485 209 K N 0.148 120.690 120.400 0.237 0.000 2.057 209 K HA -0.085 4.235 4.320 0.000 0.000 0.207 209 K C 2.368 179.031 176.600 0.106 0.000 1.049 209 K CA 0.953 57.321 56.287 0.135 0.000 0.931 209 K CB -1.191 31.363 32.500 0.090 0.000 0.714 209 K HN 0.170 nan 8.250 nan 0.000 0.440 210 V N 1.836 121.813 119.914 0.105 0.000 2.255 210 V HA -0.287 3.833 4.120 0.000 0.000 0.247 210 V C 2.498 178.638 176.094 0.077 0.000 1.051 210 V CA 2.110 64.453 62.300 0.072 0.000 1.018 210 V CB -0.917 30.939 31.823 0.056 0.000 0.641 210 V HN 0.319 nan 8.190 nan 0.000 0.445 211 A N -0.188 122.715 122.820 0.137 0.000 1.892 211 A HA -0.323 3.997 4.320 0.000 0.000 0.218 211 A C 2.019 179.639 177.584 0.059 0.000 1.188 211 A CA 2.242 54.339 52.037 0.100 0.000 0.631 211 A CB -0.836 18.282 19.000 0.197 0.000 0.822 211 A HN 0.592 nan 8.150 nan 0.000 0.447 212 D N -0.626 119.820 120.400 0.077 0.000 2.126 212 D HA -0.201 4.439 4.640 0.000 0.000 0.190 212 D C 1.888 178.198 176.300 0.015 0.000 1.001 212 D CA 1.887 55.907 54.000 0.035 0.000 0.841 212 D CB -0.345 40.479 40.800 0.040 0.000 0.949 212 D HN 0.497 nan 8.370 nan 0.000 0.446 213 E N 0.538 120.750 120.200 0.020 0.000 2.033 213 E HA -0.141 4.209 4.350 0.000 0.000 0.199 213 E C 2.320 178.917 176.600 -0.006 0.000 1.011 213 E CA 0.558 56.961 56.400 0.005 0.000 0.815 213 E CB -0.521 29.184 29.700 0.009 0.000 0.755 213 E HN 0.034 nan 8.360 nan 0.000 0.451 214 V N 0.731 120.642 119.914 -0.005 0.000 2.278 214 V HA -0.314 3.806 4.120 0.000 0.000 0.251 214 V C 2.503 178.585 176.094 -0.019 0.000 1.062 214 V CA 1.992 64.282 62.300 -0.015 0.000 1.038 214 V CB -0.559 31.252 31.823 -0.021 0.000 0.646 214 V HN 0.290 nan 8.190 nan 0.000 0.447 215 L N -1.016 120.197 121.223 -0.017 0.000 2.046 215 L HA -0.191 4.149 4.340 0.000 0.000 0.208 215 L C 2.434 179.287 176.870 -0.028 0.000 1.077 215 L CA 1.323 56.150 54.840 -0.021 0.000 0.747 215 L CB -0.422 41.625 42.059 -0.020 0.000 0.896 215 L HN 0.267 nan 8.230 nan 0.000 0.432 216 I N -0.242 120.311 120.570 -0.027 0.000 2.179 216 I HA -0.306 3.864 4.170 0.000 0.000 0.242 216 I C 2.384 178.473 176.117 -0.045 0.000 1.088 216 I CA 1.410 62.688 61.300 -0.036 0.000 1.357 216 I CB -1.463 36.520 38.000 -0.029 0.000 1.051 216 I HN 0.388 nan 8.210 nan 0.000 0.409 217 N N 1.001 119.677 118.700 -0.040 0.000 2.069 217 N HA -0.139 4.601 4.740 0.000 0.000 0.191 217 N C 1.841 177.322 175.510 -0.048 0.000 1.031 217 N CA 1.756 54.776 53.050 -0.049 0.000 0.852 217 N CB 0.099 38.560 38.487 -0.042 0.000 1.018 217 N HN 0.361 nan 8.380 nan 0.000 0.423 218 A N 0.679 123.479 122.820 -0.033 0.000 1.835 218 A HA -0.090 4.230 4.320 0.000 0.000 0.215 218 A C 2.601 180.161 177.584 -0.039 0.000 1.199 218 A CA 1.719 53.745 52.037 -0.019 0.000 0.615 218 A CB -1.041 17.958 19.000 -0.003 0.000 0.838 218 A HN 0.128 nan 8.150 nan 0.000 0.444 219 V N 0.295 120.170 119.914 -0.065 0.000 2.261 219 V HA -0.282 3.839 4.120 0.000 0.000 0.246 219 V C 2.583 178.552 176.094 -0.208 0.000 1.047 219 V CA 2.521 64.730 62.300 -0.152 0.000 1.015 219 V CB -0.717 31.031 31.823 -0.126 0.000 0.642 219 V HN 0.686 nan 8.190 nan 0.000 0.446 220 K N 0.080 120.403 120.400 -0.130 0.000 1.991 220 K HA -0.171 4.149 4.320 0.000 0.000 0.212 220 K C 2.223 178.781 176.600 -0.071 0.000 1.049 220 K CA 1.823 58.045 56.287 -0.108 0.000 0.932 220 K CB -0.870 31.586 32.500 -0.073 0.000 0.717 220 K HN 0.462 nan 8.250 nan 0.000 0.441 221 G N 1.705 110.473 108.800 -0.054 0.000 2.574 221 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 221 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 221 G C 1.530 176.525 174.900 0.160 0.000 1.173 221 G CA 1.226 46.324 45.100 -0.003 0.000 0.772 221 G HN 0.274 nan 8.290 nan 0.000 0.585 222 L N -0.287 120.958 121.223 0.038 0.000 1.961 222 L HA -0.118 4.222 4.340 0.000 0.000 0.210 222 L C 3.097 179.962 176.870 -0.009 0.000 1.072 222 L CA 1.082 55.950 54.840 0.048 0.000 0.749 222 L CB -0.550 41.527 42.059 0.031 0.000 0.889 222 L HN 0.153 nan 8.230 nan 0.000 0.432 223 V N 0.011 119.779 119.914 -0.243 0.000 2.231 223 V HA -0.345 3.775 4.120 0.000 0.000 0.248 223 V C 2.357 178.433 176.094 -0.030 0.000 1.054 223 V CA 2.106 64.282 62.300 -0.207 0.000 1.015 223 V CB -0.571 31.042 31.823 -0.350 0.000 0.638 223 V HN 0.500 nan 8.190 nan 0.000 0.444 224 E N -0.359 119.844 120.200 0.005 0.000 2.331 224 E HA -0.240 4.110 4.350 0.000 0.000 0.199 224 E C 2.022 178.644 176.600 0.036 0.000 1.008 224 E CA 1.123 57.564 56.400 0.069 0.000 0.843 224 E CB -0.231 29.547 29.700 0.131 0.000 0.761 224 E HN 0.486 nan 8.360 nan 0.000 0.507 225 L N 0.511 121.717 121.223 -0.028 0.000 2.201 225 L HA -0.092 4.248 4.340 0.000 0.000 0.212 225 L C 1.843 178.610 176.870 -0.171 0.000 1.105 225 L CA 1.442 56.054 54.840 -0.380 0.000 0.775 225 L CB -0.005 41.923 42.059 -0.218 0.000 0.913 225 L HN 0.033 nan 8.230 nan 0.000 0.440 226 I N -1.210 119.345 120.570 -0.025 0.000 2.731 226 I HA -0.096 4.074 4.170 0.000 0.000 0.260 226 I C 2.045 178.178 176.117 0.027 0.000 1.138 226 I CA 1.178 62.504 61.300 0.044 0.000 1.461 226 I CB -0.278 37.825 38.000 0.171 0.000 1.128 226 I HN 0.412 nan 8.210 nan 0.000 0.438 227 T N -2.143 112.417 114.554 0.011 0.000 3.037 227 T HA 0.065 4.415 4.350 0.000 0.000 0.251 227 T C 0.855 175.548 174.700 -0.012 0.000 1.079 227 T CA -0.131 61.967 62.100 -0.004 0.000 1.067 227 T CB 0.116 68.981 68.868 -0.005 0.000 0.948 227 T HN 0.002 nan 8.240 nan 0.000 0.496 228 K N 1.802 122.195 120.400 -0.011 0.000 2.172 228 K HA 0.212 4.532 4.320 0.000 0.000 0.276 228 K C -1.033 175.559 176.600 -0.014 0.000 1.013 228 K CA -0.661 55.626 56.287 -0.001 0.000 0.913 228 K CB 0.671 33.191 32.500 0.033 0.000 1.055 228 K HN 0.137 nan 8.250 nan 0.000 0.461 229 D N 2.590 122.986 120.400 -0.006 0.000 2.383 229 D HA 0.158 4.798 4.640 0.000 0.000 0.252 229 D C 0.131 176.432 176.300 0.001 0.000 1.166 229 D CA 0.337 54.332 54.000 -0.008 0.000 0.879 229 D CB 1.635 42.432 40.800 -0.004 0.000 1.164 229 D HN 0.748 nan 8.370 nan 0.000 0.462 230 G N 0.610 109.406 108.800 -0.007 0.000 3.251 230 G HA2 0.372 4.332 3.960 0.000 0.000 0.248 230 G HA3 0.372 4.332 3.960 0.000 0.000 0.248 230 G C 0.738 175.644 174.900 0.009 0.000 1.320 230 G CA -0.630 44.475 45.100 0.008 0.000 0.982 230 G HN 0.417 nan 8.290 nan 0.000 0.575 231 L N -0.345 120.892 121.223 0.022 0.000 2.552 231 L HA 0.360 4.700 4.340 0.000 0.000 0.227 231 L C 0.247 177.131 176.870 0.022 0.000 1.146 231 L CA 0.722 55.577 54.840 0.026 0.000 0.858 231 L CB -0.360 41.722 42.059 0.038 0.000 0.969 231 L HN 0.114 nan 8.230 nan 0.000 0.451 232 I N -0.918 119.655 120.570 0.006 0.000 2.647 232 I HA 0.167 4.337 4.170 0.000 0.000 0.295 232 I C -0.473 175.607 176.117 -0.062 0.000 1.078 232 I CA -0.622 60.669 61.300 -0.016 0.000 1.048 232 I CB 2.285 40.283 38.000 -0.004 0.000 1.239 232 I HN -0.036 nan 8.210 nan 0.000 0.421 233 N N 3.372 122.030 118.700 -0.070 0.000 2.497 233 N HA 0.274 5.014 4.740 0.000 0.000 0.271 233 N C -0.870 174.563 175.510 -0.130 0.000 1.142 233 N CA -0.114 52.890 53.050 -0.076 0.000 0.965 233 N CB 1.709 40.164 38.487 -0.052 0.000 1.077 233 N HN 0.228 nan 8.380 nan 0.000 0.462 234 V N 2.708 122.558 119.914 -0.106 0.000 2.325 234 V HA 0.192 4.312 4.120 0.000 0.000 0.280 234 V C -0.950 175.114 176.094 -0.050 0.000 1.016 234 V CA -0.783 61.443 62.300 -0.123 0.000 0.818 234 V CB 1.082 32.827 31.823 -0.130 0.000 1.019 234 V HN 0.626 nan 8.190 nan 0.000 0.434 235 D N 4.335 124.704 120.400 -0.052 0.000 2.343 235 D HA 0.104 4.744 4.640 0.000 0.000 0.255 235 D C 0.719 177.036 176.300 0.028 0.000 1.187 235 D CA -0.016 53.984 54.000 -0.000 0.000 0.875 235 D CB 0.932 41.718 40.800 -0.022 0.000 1.136 235 D HN 0.519 nan 8.370 nan 0.000 0.469 236 F N 4.167 124.093 119.950 -0.039 0.000 2.269 236 F HA -0.110 4.417 4.527 0.000 0.000 0.301 236 F C 1.968 177.752 175.800 -0.025 0.000 1.082 236 F CA 1.426 59.409 58.000 -0.028 0.000 1.360 236 F CB -0.071 38.916 39.000 -0.022 0.000 1.041 236 F HN 0.494 nan 8.300 nan 0.000 0.512 237 A N -0.157 122.634 122.820 -0.049 0.000 1.933 237 A HA -0.168 4.152 4.320 0.000 0.000 0.218 237 A C 2.008 179.485 177.584 -0.179 0.000 1.175 237 A CA 1.942 53.911 52.037 -0.113 0.000 0.628 237 A CB -0.750 18.239 19.000 -0.019 0.000 0.814 237 A HN 0.414 nan 8.150 nan 0.000 0.444 238 D N -0.292 120.021 120.400 -0.146 0.000 2.120 238 D HA -0.061 4.579 4.640 0.000 0.000 0.202 238 D C 2.145 178.340 176.300 -0.175 0.000 0.972 238 D CA 1.312 55.234 54.000 -0.129 0.000 0.837 238 D CB -0.623 40.120 40.800 -0.095 0.000 0.989 238 D HN 0.179 nan 8.370 nan 0.000 0.469 239 V N 1.396 121.178 119.914 -0.220 0.000 2.278 239 V HA -0.294 3.826 4.120 0.000 0.000 0.251 239 V C 2.486 178.394 176.094 -0.311 0.000 1.062 239 V CA 1.880 64.043 62.300 -0.228 0.000 1.038 239 V CB -0.459 31.230 31.823 -0.223 0.000 0.646 239 V HN 0.164 nan 8.190 nan 0.000 0.447 240 K N -0.232 119.851 120.400 -0.529 0.000 2.147 240 K HA -0.131 4.189 4.320 0.000 0.000 0.205 240 K C 2.120 178.576 176.600 -0.241 0.000 1.049 240 K CA 1.386 57.390 56.287 -0.471 0.000 0.936 240 K CB -0.269 31.853 32.500 -0.630 0.000 0.722 240 K HN 0.467 nan 8.250 nan 0.000 0.446 241 A N 0.190 122.895 122.820 -0.192 0.000 1.872 241 A HA -0.055 4.265 4.320 0.000 0.000 0.214 241 A C 2.147 179.678 177.584 -0.088 0.000 1.187 241 A CA 1.301 53.269 52.037 -0.115 0.000 0.614 241 A CB -0.436 18.510 19.000 -0.090 0.000 0.826 241 A HN 0.134 nan 8.150 nan 0.000 0.442 242 V N -0.061 119.800 119.914 -0.087 0.000 2.515 242 V HA -0.217 3.903 4.120 0.000 0.000 0.250 242 V C 2.388 178.450 176.094 -0.054 0.000 1.058 242 V CA 1.958 64.225 62.300 -0.055 0.000 1.064 242 V CB -0.686 31.113 31.823 -0.040 0.000 0.675 242 V HN 0.546 nan 8.190 nan 0.000 0.461 243 M N -0.477 119.075 119.600 -0.079 0.000 2.502 243 M HA 0.089 4.569 4.480 0.000 0.000 0.243 243 M C 1.646 177.901 176.300 -0.075 0.000 1.130 243 M CA 0.302 55.560 55.300 -0.070 0.000 1.055 243 M CB -0.320 32.230 32.600 -0.083 0.000 1.457 243 M HN 0.283 nan 8.290 nan 0.000 0.488 244 N N 2.357 121.008 118.700 -0.083 0.000 2.520 244 N HA -0.085 4.655 4.740 0.000 0.000 0.185 244 N C 0.257 175.738 175.510 -0.048 0.000 1.068 244 N CA 0.968 53.976 53.050 -0.069 0.000 0.911 244 N CB -0.029 38.416 38.487 -0.071 0.000 0.961 244 N HN 0.671 nan 8.380 nan 0.000 0.446 245 N N -2.949 115.725 118.700 -0.043 0.000 2.390 245 N HA 0.142 4.882 4.740 0.000 0.000 0.259 245 N C 1.181 176.676 175.510 -0.026 0.000 1.395 245 N CA -0.178 52.853 53.050 -0.032 0.000 0.852 245 N CB 0.134 38.603 38.487 -0.029 0.000 1.371 245 N HN -0.182 nan 8.380 nan 0.000 0.491 246 G N 0.478 109.263 108.800 -0.025 0.000 2.499 246 G HA2 0.103 4.063 3.960 0.000 0.000 0.221 246 G HA3 0.103 4.063 3.960 0.000 0.000 0.221 246 G C 1.180 176.076 174.900 -0.007 0.000 1.109 246 G CA 0.768 45.860 45.100 -0.013 0.000 0.749 246 G HN 0.703 nan 8.290 nan 0.000 0.568 247 G N -0.197 108.596 108.800 -0.012 0.000 2.629 247 G HA2 -0.329 3.631 3.960 0.000 0.000 0.313 247 G HA3 -0.329 3.631 3.960 0.000 0.000 0.313 247 G C 0.208 175.113 174.900 0.009 0.000 1.217 247 G CA 0.328 45.421 45.100 -0.011 0.000 0.994 247 G HN 0.718 nan 8.290 nan 0.000 0.549 248 L N 1.355 122.587 121.223 0.015 0.000 2.325 248 L HA 0.683 5.023 4.340 0.000 0.000 0.279 248 L C 0.566 177.460 176.870 0.040 0.000 1.054 248 L CA -0.121 54.748 54.840 0.047 0.000 0.804 248 L CB 1.356 43.454 42.059 0.064 0.000 1.200 248 L HN 1.299 nan 8.230 nan 0.000 0.436 249 A N 5.461 128.310 122.820 0.049 0.000 2.539 249 A HA 0.815 5.135 4.320 0.000 0.000 0.296 249 A C -1.180 176.430 177.584 0.042 0.000 1.073 249 A CA -0.664 51.397 52.037 0.041 0.000 0.700 249 A CB 2.190 21.214 19.000 0.041 0.000 1.296 249 A HN 0.694 nan 8.150 nan 0.000 0.405 250 M N 2.640 122.262 119.600 0.036 0.000 2.327 250 M HA 0.380 4.860 4.480 0.000 0.000 0.298 250 M C -0.329 175.987 176.300 0.026 0.000 1.065 250 M CA -0.344 54.973 55.300 0.029 0.000 0.916 250 M CB 1.883 34.498 32.600 0.025 0.000 1.630 250 M HN 0.816 nan 8.290 nan 0.000 0.442 251 I N 1.585 122.168 120.570 0.022 0.000 3.060 251 I HA 0.527 4.697 4.170 0.000 0.000 0.285 251 I C 0.044 176.169 176.117 0.013 0.000 1.190 251 I CA 0.502 61.814 61.300 0.020 0.000 1.363 251 I CB 0.919 38.925 38.000 0.011 0.000 1.396 251 I HN 0.809 nan 8.210 nan 0.000 0.607 252 G N 7.226 116.034 108.800 0.013 0.000 2.659 252 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 252 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 252 G C -1.389 173.516 174.900 0.007 0.000 1.379 252 G CA -0.502 44.603 45.100 0.010 0.000 1.254 252 G HN 0.554 nan 8.290 nan 0.000 0.590 253 I N 1.340 121.910 120.570 0.001 0.000 2.569 253 I HA 0.864 5.034 4.170 0.000 0.000 0.296 253 I C 0.559 176.674 176.117 -0.002 0.000 1.028 253 I CA -0.876 60.422 61.300 -0.004 0.000 1.082 253 I CB 2.593 40.587 38.000 -0.010 0.000 1.264 253 I HN 0.682 nan 8.210 nan 0.000 0.429 254 G N 3.513 112.310 108.800 -0.004 0.000 2.660 254 G HA2 0.782 4.742 3.960 0.000 0.000 0.290 254 G HA3 0.782 4.742 3.960 0.000 0.000 0.290 254 G C -1.961 172.936 174.900 -0.005 0.000 1.432 254 G CA -0.491 44.608 45.100 -0.002 0.000 0.807 254 G HN 0.739 nan 8.290 nan 0.000 0.485 255 E N -1.415 118.783 120.200 -0.003 0.000 2.472 255 E HA 0.548 4.898 4.350 0.000 0.000 0.290 255 E C -1.369 175.231 176.600 -0.001 0.000 1.059 255 E CA -0.903 55.495 56.400 -0.004 0.000 0.861 255 E CB 1.293 30.987 29.700 -0.009 0.000 1.213 255 E HN 0.657 nan 8.360 nan 0.000 0.425 256 S N 0.055 115.755 115.700 -0.000 0.000 2.667 256 S HA 0.443 4.913 4.470 0.000 0.000 0.292 256 S C -0.923 173.678 174.600 0.001 0.000 1.126 256 S CA -0.271 57.930 58.200 0.001 0.000 0.881 256 S CB 1.962 65.164 63.200 0.002 0.000 1.132 256 S HN 0.696 nan 8.310 nan 0.000 0.492 257 D N 0.239 120.641 120.400 0.002 0.000 2.348 257 D HA 0.157 4.797 4.640 0.000 0.000 0.283 257 D C 0.996 177.298 176.300 0.003 0.000 1.096 257 D CA 0.589 54.590 54.000 0.002 0.000 0.863 257 D CB 0.376 41.177 40.800 0.002 0.000 1.465 257 D HN 0.588 nan 8.370 nan 0.000 0.515 258 S N 0.505 116.207 115.700 0.003 0.000 2.695 258 S HA 0.001 4.471 4.470 0.000 0.000 0.250 258 S C 1.416 176.018 174.600 0.003 0.000 1.355 258 S CA 0.011 58.213 58.200 0.003 0.000 0.965 258 S CB 0.531 63.733 63.200 0.003 0.000 0.987 258 S HN -0.017 nan 8.310 nan 0.000 0.576 259 E N 1.465 121.667 120.200 0.003 0.000 2.028 259 E HA -0.090 4.260 4.350 0.000 0.000 0.191 259 E C 1.016 177.618 176.600 0.003 0.000 0.988 259 E CA 1.162 57.564 56.400 0.003 0.000 0.799 259 E CB -0.263 29.438 29.700 0.003 0.000 0.755 259 E HN 0.748 nan 8.360 nan 0.000 0.447 260 K N 2.255 122.657 120.400 0.003 0.000 3.129 260 K HA 0.134 4.454 4.320 0.000 0.000 0.241 260 K C 1.118 177.719 176.600 0.003 0.000 1.239 260 K CA -0.149 56.140 56.287 0.003 0.000 1.239 260 K CB -0.082 32.419 32.500 0.002 0.000 1.347 260 K HN 0.098 nan 8.250 nan 0.000 0.435 261 R N 0.065 120.567 120.500 0.004 0.000 2.119 261 R HA -0.213 4.127 4.340 0.000 0.000 0.246 261 R C 1.858 178.161 176.300 0.005 0.000 1.146 261 R CA 1.678 57.781 56.100 0.004 0.000 0.962 261 R CB -0.927 29.375 30.300 0.004 0.000 0.863 261 R HN 0.233 nan 8.270 nan 0.000 0.442 262 A N 1.746 124.570 122.820 0.006 0.000 1.865 262 A HA -0.217 4.103 4.320 0.000 0.000 0.217 262 A C 2.253 179.839 177.584 0.004 0.000 1.191 262 A CA 1.863 53.904 52.037 0.007 0.000 0.623 262 A CB -0.537 18.467 19.000 0.008 0.000 0.826 262 A HN 0.392 nan 8.150 nan 0.000 0.444 263 K N -0.126 120.276 120.400 0.002 0.000 2.152 263 K HA -0.163 4.157 4.320 0.000 0.000 0.206 263 K C 1.908 178.509 176.600 0.001 0.000 1.048 263 K CA 1.935 58.222 56.287 0.000 0.000 0.933 263 K CB -0.154 32.346 32.500 -0.000 0.000 0.721 263 K HN 0.665 nan 8.250 nan 0.000 0.447 264 E N -0.832 119.369 120.200 0.002 0.000 2.042 264 E HA -0.055 4.295 4.350 0.000 0.000 0.189 264 E C 1.993 178.595 176.600 0.003 0.000 0.974 264 E CA 0.687 57.089 56.400 0.003 0.000 0.806 264 E CB -0.143 29.559 29.700 0.003 0.000 0.769 264 E HN 0.394 nan 8.360 nan 0.000 0.451 265 A N 1.110 123.932 122.820 0.004 0.000 1.903 265 A HA -0.227 4.093 4.320 0.000 0.000 0.219 265 A C 2.472 180.059 177.584 0.005 0.000 1.191 265 A CA 1.814 53.853 52.037 0.004 0.000 0.638 265 A CB -0.963 18.039 19.000 0.004 0.000 0.823 265 A HN 0.142 nan 8.150 nan 0.000 0.451 266 V N 0.847 120.764 119.914 0.005 0.000 2.237 266 V HA -0.268 3.852 4.120 0.000 0.000 0.245 266 V C 2.889 178.985 176.094 0.005 0.000 1.046 266 V CA 2.502 64.805 62.300 0.006 0.000 1.007 266 V CB -1.346 30.479 31.823 0.002 0.000 0.638 266 V HN 0.778 nan 8.190 nan 0.000 0.445 267 S N -0.361 115.341 115.700 0.003 0.000 2.447 267 S HA -0.196 4.274 4.470 0.000 0.000 0.233 267 S C 1.933 176.535 174.600 0.005 0.000 1.006 267 S CA 1.789 59.991 58.200 0.003 0.000 0.957 267 S CB -0.567 62.634 63.200 0.002 0.000 0.773 267 S HN 0.549 nan 8.310 nan 0.000 0.507 268 M N 1.489 121.092 119.600 0.005 0.000 2.156 268 M HA 0.078 4.558 4.480 0.000 0.000 0.264 268 M C 2.310 178.613 176.300 0.006 0.000 1.067 268 M CA 1.470 56.773 55.300 0.005 0.000 1.131 268 M CB -0.413 32.190 32.600 0.005 0.000 1.368 268 M HN 0.473 nan 8.290 nan 0.000 0.416 269 A N 0.329 123.153 122.820 0.006 0.000 1.929 269 A HA -0.073 4.247 4.320 0.000 0.000 0.216 269 A C 1.942 179.531 177.584 0.009 0.000 1.176 269 A CA 1.029 53.070 52.037 0.007 0.000 0.628 269 A CB -0.866 18.139 19.000 0.009 0.000 0.816 269 A HN 0.565 nan 8.150 nan 0.000 0.444 270 L N -0.742 120.486 121.223 0.008 0.000 2.362 270 L HA -0.102 4.238 4.340 0.000 0.000 0.219 270 L C 1.179 178.054 176.870 0.008 0.000 1.134 270 L CA 1.018 55.863 54.840 0.008 0.000 0.807 270 L CB -0.278 41.785 42.059 0.006 0.000 0.927 270 L HN 0.486 nan 8.230 nan 0.000 0.447 271 N N -1.560 117.145 118.700 0.008 0.000 2.234 271 N HA 0.022 4.762 4.740 0.000 0.000 0.227 271 N C 0.102 175.617 175.510 0.010 0.000 1.151 271 N CA -0.257 52.798 53.050 0.009 0.000 0.865 271 N CB 0.712 39.204 38.487 0.008 0.000 1.066 271 N HN -0.035 nan 8.380 nan 0.000 0.515 272 S N 2.124 117.829 115.700 0.008 0.000 2.488 272 S HA 0.128 4.598 4.470 0.000 0.000 0.278 272 S C -1.214 173.391 174.600 0.007 0.000 1.259 272 S CA -1.528 56.676 58.200 0.007 0.000 1.061 272 S CB 0.669 63.871 63.200 0.004 0.000 0.910 272 S HN 0.172 nan 8.310 nan 0.000 0.491 273 P HA -0.108 nan 4.420 nan 0.000 0.222 273 P C 1.153 178.454 177.300 0.001 0.000 1.142 273 P CA 0.605 63.711 63.100 0.010 0.000 0.788 273 P CB 0.089 31.799 31.700 0.018 0.000 0.767 274 L N -1.152 120.067 121.223 -0.006 0.000 2.275 274 L HA -0.032 4.308 4.340 0.000 0.000 0.215 274 L C 1.963 178.829 176.870 -0.006 0.000 1.119 274 L CA 1.131 55.961 54.840 -0.016 0.000 0.790 274 L CB -0.991 41.055 42.059 -0.021 0.000 0.919 274 L HN -0.029 nan 8.230 nan 0.000 0.443 275 L N 0.306 121.531 121.223 0.002 0.000 2.727 275 L HA 0.069 4.409 4.340 0.000 0.000 0.237 275 L C -0.037 176.840 176.870 0.011 0.000 1.370 275 L CA -0.264 54.581 54.840 0.009 0.000 1.248 275 L CB -0.343 41.722 42.059 0.011 0.000 1.556 275 L HN 0.056 nan 8.230 nan 0.000 0.420 276 D N 1.350 121.756 120.400 0.011 0.000 2.498 276 D HA 0.288 4.928 4.640 0.000 0.000 0.229 276 D C -0.600 175.712 176.300 0.021 0.000 1.188 276 D CA 0.409 54.418 54.000 0.015 0.000 1.028 276 D CB 0.284 41.091 40.800 0.012 0.000 1.087 276 D HN 0.052 nan 8.370 nan 0.000 0.510 277 V N 2.373 122.298 119.914 0.020 0.000 3.121 277 V HA 0.141 4.261 4.120 0.000 0.000 0.263 277 V C -1.745 174.359 176.094 0.016 0.000 1.795 277 V CA -1.087 61.226 62.300 0.021 0.000 0.979 277 V CB 2.042 33.880 31.823 0.026 0.000 1.335 277 V HN 0.219 nan 8.190 nan 0.000 0.462 278 D N 2.634 123.042 120.400 0.014 0.000 2.302 278 D HA 0.440 5.080 4.640 0.000 0.000 0.248 278 D C 0.792 177.098 176.300 0.009 0.000 1.094 278 D CA 0.235 54.241 54.000 0.010 0.000 0.897 278 D CB 1.403 42.207 40.800 0.008 0.000 1.200 278 D HN 0.712 nan 8.370 nan 0.000 0.429 279 I N -0.372 120.203 120.570 0.008 0.000 4.050 279 I HA 0.211 4.381 4.170 0.000 0.000 0.327 279 I C 0.756 176.876 176.117 0.005 0.000 1.473 279 I CA -0.448 60.857 61.300 0.008 0.000 1.124 279 I CB 0.386 38.392 38.000 0.010 0.000 1.129 279 I HN 0.065 nan 8.210 nan 0.000 0.428 280 D N 2.205 122.607 120.400 0.003 0.000 2.149 280 D HA -0.147 4.493 4.640 0.000 0.000 0.198 280 D C 1.744 178.044 176.300 0.000 0.000 0.990 280 D CA 1.490 55.491 54.000 0.001 0.000 0.839 280 D CB -0.507 40.294 40.800 0.001 0.000 0.948 280 D HN 0.385 nan 8.370 nan 0.000 0.460 281 G N -0.534 108.266 108.800 0.000 0.000 3.949 281 G HA2 0.469 4.429 3.960 0.000 0.000 0.295 281 G HA3 0.469 4.429 3.960 0.000 0.000 0.295 281 G C 0.077 174.977 174.900 -0.000 0.000 1.286 281 G CA -0.162 44.938 45.100 -0.001 0.000 1.171 281 G HN 0.505 nan 8.290 nan 0.000 0.586 282 A N -0.099 122.722 122.820 0.002 0.000 2.492 282 A HA 0.446 4.766 4.320 0.000 0.000 0.254 282 A C 1.451 179.037 177.584 0.003 0.000 1.091 282 A CA 0.508 52.548 52.037 0.005 0.000 0.768 282 A CB 0.557 19.561 19.000 0.008 0.000 1.028 282 A HN 0.220 nan 8.150 nan 0.000 0.498 283 T N 1.874 116.429 114.554 0.002 0.000 2.896 283 T HA 0.324 4.674 4.350 0.000 0.000 0.263 283 T C 0.918 175.620 174.700 0.004 0.000 1.050 283 T CA 1.646 63.746 62.100 0.000 0.000 1.140 283 T CB -0.169 68.696 68.868 -0.004 0.000 0.877 283 T HN 1.130 nan 8.240 nan 0.000 0.457 284 G N -0.690 108.115 108.800 0.008 0.000 2.682 284 G HA2 0.708 4.668 3.960 0.000 0.000 0.290 284 G HA3 0.708 4.668 3.960 0.000 0.000 0.290 284 G C -1.877 173.037 174.900 0.023 0.000 1.425 284 G CA -0.075 45.033 45.100 0.014 0.000 0.807 284 G HN 0.441 nan 8.290 nan 0.000 0.482 285 A N -0.686 122.155 122.820 0.035 0.000 2.605 285 A HA 0.752 5.072 4.320 0.000 0.000 0.294 285 A C -1.824 175.800 177.584 0.065 0.000 1.062 285 A CA -0.502 51.563 52.037 0.046 0.000 0.682 285 A CB 1.255 20.281 19.000 0.044 0.000 1.278 285 A HN 0.930 nan 8.150 nan 0.000 0.410 286 L N 2.086 123.352 121.223 0.072 0.000 2.372 286 L HA 0.570 4.910 4.340 0.000 0.000 0.273 286 L C -1.006 175.928 176.870 0.106 0.000 0.989 286 L CA -0.091 54.801 54.840 0.086 0.000 0.841 286 L CB 1.513 43.620 42.059 0.080 0.000 1.225 286 L HN 0.620 nan 8.230 nan 0.000 0.414 287 I N 2.313 122.964 120.570 0.136 0.000 2.404 287 I HA 0.336 4.506 4.170 0.000 0.000 0.293 287 I C -0.503 175.734 176.117 0.199 0.000 0.992 287 I CA -0.505 60.886 61.300 0.151 0.000 1.149 287 I CB 1.702 39.791 38.000 0.147 0.000 1.315 287 I HN 0.612 nan 8.210 nan 0.000 0.446 288 H N 5.782 124.890 119.070 0.064 0.000 2.991 288 H HA 0.423 4.979 4.556 0.000 0.000 0.304 288 H C -1.570 173.784 175.328 0.042 0.000 1.040 288 H CA -0.672 55.408 56.048 0.053 0.000 1.410 288 H CB 1.812 31.594 29.762 0.034 0.000 1.529 288 H HN 0.416 nan 8.280 nan 0.000 0.509 289 V N 7.431 127.520 119.914 0.291 0.000 2.406 289 V HA 0.359 4.479 4.120 0.000 0.000 0.272 289 V C -0.507 175.674 176.094 0.145 0.000 1.043 289 V CA -0.105 62.284 62.300 0.149 0.000 0.915 289 V CB 0.650 32.541 31.823 0.113 0.000 0.988 289 V HN 0.768 nan 8.190 nan 0.000 0.466 290 M N 6.357 125.968 119.600 0.018 0.000 2.578 290 M HA 0.902 5.382 4.480 0.000 0.000 0.321 290 M C 0.241 176.542 176.300 0.003 0.000 1.182 290 M CA -0.201 55.094 55.300 -0.007 0.000 0.965 290 M CB 2.221 34.743 32.600 -0.129 0.000 1.694 290 M HN 0.785 nan 8.290 nan 0.000 0.461 291 G N 0.668 109.476 108.800 0.012 0.000 2.488 291 G HA2 0.601 4.561 3.960 0.000 0.000 0.301 291 G HA3 0.601 4.561 3.960 0.000 0.000 0.301 291 G C -3.414 171.492 174.900 0.011 0.000 1.339 291 G CA -0.824 44.282 45.100 0.010 0.000 0.803 291 G HN 0.395 nan 8.290 nan 0.000 0.482 292 P HA 0.193 nan 4.420 nan 0.000 0.282 292 P C 0.338 177.646 177.300 0.013 0.000 1.286 292 P CA 0.023 63.129 63.100 0.009 0.000 0.777 292 P CB 1.305 33.009 31.700 0.007 0.000 1.184 293 E N 0.510 120.717 120.200 0.011 0.000 2.209 293 E HA -0.216 4.134 4.350 0.000 0.000 0.196 293 E C 0.817 177.425 176.600 0.013 0.000 0.993 293 E CA 1.817 58.224 56.400 0.012 0.000 0.819 293 E CB -1.041 28.665 29.700 0.010 0.000 0.745 293 E HN 0.445 nan 8.360 nan 0.000 0.477 294 D N -0.348 120.059 120.400 0.012 0.000 2.352 294 D HA -0.011 4.629 4.640 0.000 0.000 0.236 294 D C 0.147 176.456 176.300 0.015 0.000 1.148 294 D CA -0.318 53.689 54.000 0.012 0.000 0.844 294 D CB -0.412 40.394 40.800 0.010 0.000 0.933 294 D HN 0.148 nan 8.370 nan 0.000 0.507 295 L N 1.897 123.131 121.223 0.018 0.000 2.455 295 L HA 0.286 4.626 4.340 0.000 0.000 0.272 295 L C 0.215 177.100 176.870 0.025 0.000 1.174 295 L CA 0.295 55.149 54.840 0.023 0.000 0.869 295 L CB 0.507 42.584 42.059 0.030 0.000 1.130 295 L HN 0.252 nan 8.230 nan 0.000 0.474 296 T N 1.958 116.526 114.554 0.024 0.000 2.950 296 T HA 0.407 4.757 4.350 0.000 0.000 0.288 296 T C 1.235 175.953 174.700 0.030 0.000 1.035 296 T CA -0.829 61.286 62.100 0.024 0.000 1.028 296 T CB 0.882 69.761 68.868 0.018 0.000 1.109 296 T HN 0.576 nan 8.240 nan 0.000 0.514 297 L N 0.466 121.707 121.223 0.030 0.000 2.201 297 L HA -0.031 4.309 4.340 0.000 0.000 0.212 297 L C 2.793 179.680 176.870 0.029 0.000 1.105 297 L CA 1.037 55.899 54.840 0.037 0.000 0.775 297 L CB -0.385 41.696 42.059 0.036 0.000 0.913 297 L HN 0.719 nan 8.230 nan 0.000 0.440 298 E N 0.350 120.562 120.200 0.020 0.000 2.015 298 E HA -0.212 4.138 4.350 0.000 0.000 0.191 298 E C 1.972 178.578 176.600 0.010 0.000 0.991 298 E CA 1.108 57.515 56.400 0.011 0.000 0.802 298 E CB -0.167 29.538 29.700 0.009 0.000 0.759 298 E HN 0.504 nan 8.360 nan 0.000 0.447 299 E N 0.981 121.190 120.200 0.014 0.000 2.048 299 E HA -0.246 4.104 4.350 0.000 0.000 0.202 299 E C 2.062 178.672 176.600 0.017 0.000 1.021 299 E CA 1.539 57.948 56.400 0.014 0.000 0.825 299 E CB -0.246 29.465 29.700 0.019 0.000 0.756 299 E HN 0.247 nan 8.360 nan 0.000 0.454 300 A N 1.156 123.995 122.820 0.031 0.000 1.903 300 A HA -0.315 4.005 4.320 0.000 0.000 0.219 300 A C 2.116 179.707 177.584 0.012 0.000 1.191 300 A CA 2.209 54.274 52.037 0.045 0.000 0.638 300 A CB -0.616 18.430 19.000 0.076 0.000 0.823 300 A HN 0.061 nan 8.150 nan 0.000 0.451 301 R N -0.218 120.282 120.500 0.000 0.000 2.083 301 R HA -0.182 4.158 4.340 0.000 0.000 0.237 301 R C 2.134 178.403 176.300 -0.052 0.000 1.137 301 R CA 2.046 58.122 56.100 -0.040 0.000 0.951 301 R CB -0.511 29.777 30.300 -0.019 0.000 0.851 301 R HN 0.643 nan 8.270 nan 0.000 0.434 302 E N -0.436 119.748 120.200 -0.026 0.000 2.049 302 E HA -0.154 4.196 4.350 0.000 0.000 0.198 302 E C 1.822 178.405 176.600 -0.028 0.000 1.007 302 E CA 2.047 58.433 56.400 -0.023 0.000 0.809 302 E CB -0.406 29.289 29.700 -0.009 0.000 0.749 302 E HN 0.151 nan 8.360 nan 0.000 0.450 303 V N -0.016 119.887 119.914 -0.018 0.000 2.252 303 V HA -0.294 3.826 4.120 0.000 0.000 0.249 303 V C 2.494 178.565 176.094 -0.038 0.000 1.056 303 V CA 1.814 64.105 62.300 -0.013 0.000 1.022 303 V CB -0.649 31.181 31.823 0.012 0.000 0.641 303 V HN 0.223 nan 8.190 nan 0.000 0.445 304 V N 0.276 120.141 119.914 -0.081 0.000 2.261 304 V HA -0.282 3.838 4.120 0.000 0.000 0.246 304 V C 2.758 178.772 176.094 -0.135 0.000 1.047 304 V CA 2.068 64.272 62.300 -0.160 0.000 1.015 304 V CB -1.358 30.232 31.823 -0.390 0.000 0.642 304 V HN 0.566 nan 8.190 nan 0.000 0.446 305 A N -0.063 122.686 122.820 -0.118 0.000 1.903 305 A HA -0.315 4.005 4.320 0.000 0.000 0.219 305 A C 2.393 179.944 177.584 -0.056 0.000 1.191 305 A CA 2.956 54.942 52.037 -0.084 0.000 0.638 305 A CB -1.196 17.766 19.000 -0.063 0.000 0.823 305 A HN 0.537 nan 8.150 nan 0.000 0.451 306 T N -0.468 114.061 114.554 -0.043 0.000 2.674 306 T HA -0.118 4.232 4.350 0.000 0.000 0.265 306 T C 1.888 176.574 174.700 -0.024 0.000 1.039 306 T CA 1.671 63.755 62.100 -0.027 0.000 1.150 306 T CB -0.540 68.317 68.868 -0.018 0.000 0.864 306 T HN 0.176 nan 8.240 nan 0.000 0.427 307 V N 1.372 121.270 119.914 -0.026 0.000 2.407 307 V HA -0.166 3.954 4.120 0.000 0.000 0.248 307 V C 2.714 178.795 176.094 -0.021 0.000 1.055 307 V CA 1.857 64.147 62.300 -0.016 0.000 1.049 307 V CB -0.879 30.938 31.823 -0.009 0.000 0.662 307 V HN 0.508 nan 8.190 nan 0.000 0.455 308 S N 1.197 116.874 115.700 -0.039 0.000 2.353 308 S HA -0.211 4.259 4.470 0.000 0.000 0.222 308 S C 2.098 176.684 174.600 -0.025 0.000 1.035 308 S CA 2.105 60.282 58.200 -0.039 0.000 1.025 308 S CB -0.471 62.691 63.200 -0.065 0.000 0.902 308 S HN 0.808 nan 8.310 nan 0.000 0.440 309 S N 0.417 116.102 115.700 -0.025 0.000 2.653 309 S HA 0.151 4.622 4.470 0.000 0.000 0.233 309 S C 1.417 176.011 174.600 -0.011 0.000 0.970 309 S CA -0.043 58.147 58.200 -0.017 0.000 0.947 309 S CB -0.240 62.950 63.200 -0.017 0.000 0.771 309 S HN 0.415 nan 8.310 nan 0.000 0.538 310 R N 0.264 120.759 120.500 -0.009 0.000 2.287 310 R HA 0.465 4.805 4.340 0.000 0.000 0.197 310 R C 0.766 177.065 176.300 -0.002 0.000 0.900 310 R CA 0.134 56.231 56.100 -0.004 0.000 1.052 310 R CB -0.543 29.756 30.300 -0.002 0.000 1.117 310 R HN 0.424 nan 8.270 nan 0.000 0.568 311 L N 0.692 121.913 121.223 -0.002 0.000 2.567 311 L HA 0.303 4.643 4.340 0.000 0.000 0.238 311 L C 0.457 177.326 176.870 -0.001 0.000 1.168 311 L CA -1.033 53.808 54.840 0.001 0.000 0.817 311 L CB 0.064 42.126 42.059 0.004 0.000 1.409 311 L HN -0.086 nan 8.230 nan 0.000 0.502 312 D N 0.944 121.344 120.400 -0.000 0.000 2.506 312 D HA -0.024 4.616 4.640 0.000 0.000 0.234 312 D C -1.505 174.794 176.300 -0.002 0.000 1.143 312 D CA -0.868 53.131 54.000 -0.001 0.000 0.871 312 D CB 0.766 41.565 40.800 -0.001 0.000 1.190 312 D HN 0.260 nan 8.370 nan 0.000 0.459 313 P HA -0.143 nan 4.420 nan 0.000 0.226 313 P C -0.236 177.063 177.300 -0.002 0.000 1.146 313 P CA 1.130 64.227 63.100 -0.004 0.000 0.773 313 P CB 0.130 31.827 31.700 -0.004 0.000 0.772 314 N N -0.756 117.943 118.700 -0.001 0.000 2.351 314 N HA 0.285 5.025 4.740 0.000 0.000 0.254 314 N C -0.209 175.303 175.510 0.004 0.000 1.241 314 N CA -0.425 52.626 53.050 0.001 0.000 0.883 314 N CB 0.551 39.038 38.487 -0.000 0.000 1.202 314 N HN 0.039 nan 8.380 nan 0.000 0.512 315 A N 1.019 123.842 122.820 0.005 0.000 2.388 315 A HA 0.250 4.570 4.320 0.000 0.000 0.257 315 A C 0.704 178.298 177.584 0.017 0.000 1.095 315 A CA -0.187 51.855 52.037 0.008 0.000 0.791 315 A CB 0.177 19.182 19.000 0.009 0.000 1.029 315 A HN 0.249 nan 8.150 nan 0.000 0.489 316 T N 0.780 115.344 114.554 0.017 0.000 2.761 316 T HA 0.560 4.910 4.350 0.000 0.000 0.296 316 T C -0.281 174.446 174.700 0.045 0.000 0.934 316 T CA -0.077 62.038 62.100 0.026 0.000 1.091 316 T CB -0.408 68.465 68.868 0.009 0.000 0.896 316 T HN 0.356 nan 8.240 nan 0.000 0.515 317 I N 4.786 125.407 120.570 0.084 0.000 2.410 317 I HA 0.353 4.523 4.170 0.000 0.000 0.286 317 I C -0.297 175.954 176.117 0.222 0.000 1.009 317 I CA -1.206 60.175 61.300 0.135 0.000 1.111 317 I CB 1.590 39.665 38.000 0.126 0.000 1.262 317 I HN 0.474 nan 8.210 nan 0.000 0.443 318 I N 7.560 128.214 120.570 0.140 0.000 2.331 318 I HA 0.285 4.455 4.170 0.000 0.000 0.292 318 I C -0.641 175.548 176.117 0.119 0.000 0.998 318 I CA -0.572 60.751 61.300 0.039 0.000 1.267 318 I CB 0.614 38.603 38.000 -0.019 0.000 1.386 318 I HN 0.439 nan 8.210 nan 0.000 0.476 319 Y N 3.381 123.675 120.300 -0.009 0.000 2.457 319 Y HA 0.877 5.427 4.550 0.000 0.000 0.343 319 Y C -0.158 175.726 175.900 -0.027 0.000 0.994 319 Y CA -1.307 56.790 58.100 -0.006 0.000 1.031 319 Y CB 1.358 39.822 38.460 0.007 0.000 1.246 319 Y HN 0.601 nan 8.280 nan 0.000 0.449 320 G N 0.475 109.283 108.800 0.012 0.000 2.658 320 G HA2 0.772 4.732 3.960 0.000 0.000 0.292 320 G HA3 0.772 4.732 3.960 0.000 0.000 0.292 320 G C -1.761 173.168 174.900 0.047 0.000 1.320 320 G CA -0.952 44.102 45.100 -0.078 0.000 0.933 320 G HN 1.314 nan 8.290 nan 0.000 0.476 321 A N 0.596 123.444 122.820 0.047 0.000 2.679 321 A HA 0.694 5.015 4.320 0.000 0.000 0.288 321 A C 0.087 177.733 177.584 0.103 0.000 1.160 321 A CA 0.042 52.152 52.037 0.121 0.000 0.763 321 A CB 0.452 19.517 19.000 0.109 0.000 1.270 321 A HN 1.464 nan 8.150 nan 0.000 0.417 322 T N -0.612 114.045 114.554 0.171 0.000 2.923 322 T HA 0.803 5.154 4.350 0.000 0.000 0.281 322 T C -0.045 174.713 174.700 0.097 0.000 0.995 322 T CA -0.717 61.464 62.100 0.134 0.000 0.985 322 T CB 0.888 69.875 68.868 0.198 0.000 1.114 322 T HN 0.397 nan 8.240 nan 0.000 0.548 323 I N 1.445 122.054 120.570 0.064 0.000 2.339 323 I HA 0.299 4.469 4.170 0.000 0.000 0.290 323 I C -0.480 175.655 176.117 0.030 0.000 0.994 323 I CA -0.760 60.564 61.300 0.039 0.000 1.191 323 I CB 1.425 39.442 38.000 0.029 0.000 1.343 323 I HN 0.741 nan 8.210 nan 0.000 0.458 324 D N 4.888 125.297 120.400 0.015 0.000 2.316 324 D HA 0.053 4.693 4.640 0.000 0.000 0.245 324 D C 1.107 177.409 176.300 0.002 0.000 1.171 324 D CA -0.089 53.912 54.000 0.003 0.000 0.856 324 D CB 1.140 41.931 40.800 -0.015 0.000 1.090 324 D HN 0.542 nan 8.370 nan 0.000 0.476 325 E N 3.612 123.814 120.200 0.003 0.000 2.170 325 E HA -0.331 4.019 4.350 0.000 0.000 0.229 325 E C -0.276 176.324 176.600 -0.000 0.000 1.074 325 E CA 2.063 58.464 56.400 0.002 0.000 0.930 325 E CB -0.199 29.501 29.700 -0.000 0.000 0.806 325 E HN 0.670 nan 8.360 nan 0.000 0.478 326 N N -0.005 118.693 118.700 -0.003 0.000 2.817 326 N HA 0.385 5.125 4.740 0.000 0.000 0.234 326 N C -1.370 174.136 175.510 -0.006 0.000 1.066 326 N CA -0.291 52.757 53.050 -0.004 0.000 0.926 326 N CB 1.315 39.799 38.487 -0.005 0.000 1.176 326 N HN 0.111 nan 8.380 nan 0.000 0.506 327 L N 1.466 122.687 121.223 -0.003 0.000 2.422 327 L HA 0.234 4.574 4.340 0.000 0.000 0.263 327 L C 0.734 177.603 176.870 -0.001 0.000 1.372 327 L CA -0.152 54.686 54.840 -0.004 0.000 0.857 327 L CB 0.764 42.819 42.059 -0.006 0.000 1.024 327 L HN 0.334 nan 8.230 nan 0.000 0.507 328 E N 1.553 121.753 120.200 -0.000 0.000 2.041 328 E HA -0.236 4.114 4.350 0.000 0.000 0.227 328 E C 0.263 176.864 176.600 0.002 0.000 1.039 328 E CA 2.284 58.684 56.400 0.001 0.000 0.904 328 E CB -0.031 29.670 29.700 0.001 0.000 0.808 328 E HN 0.768 nan 8.360 nan 0.000 0.510 329 N N -0.547 118.154 118.700 0.002 0.000 2.703 329 N HA 0.219 4.959 4.740 0.000 0.000 0.283 329 N C -1.396 174.115 175.510 0.002 0.000 1.851 329 N CA -0.203 52.849 53.050 0.003 0.000 0.826 329 N CB 1.148 39.637 38.487 0.003 0.000 1.239 329 N HN -0.167 nan 8.380 nan 0.000 0.495 330 T N -0.073 114.481 114.554 0.000 0.000 2.886 330 T HA 0.556 4.906 4.350 0.000 0.000 0.292 330 T C -0.694 174.005 174.700 -0.002 0.000 1.012 330 T CA -0.798 61.301 62.100 -0.001 0.000 0.982 330 T CB 2.014 70.879 68.868 -0.004 0.000 1.018 330 T HN 0.224 nan 8.240 nan 0.000 0.451 331 V N 1.477 121.390 119.914 -0.002 0.000 2.350 331 V HA 0.712 4.832 4.120 0.000 0.000 0.285 331 V C -0.117 175.972 176.094 -0.007 0.000 1.014 331 V CA -1.078 61.222 62.300 -0.001 0.000 0.831 331 V CB 1.170 32.997 31.823 0.007 0.000 1.000 331 V HN 0.856 nan 8.190 nan 0.000 0.433 332 R N 3.436 123.924 120.500 -0.020 0.000 2.486 332 R HA 0.856 5.196 4.340 0.000 0.000 0.286 332 R C -1.542 174.739 176.300 -0.032 0.000 0.999 332 R CA -0.506 55.576 56.100 -0.031 0.000 0.993 332 R CB 2.035 32.304 30.300 -0.051 0.000 1.084 332 R HN 0.674 nan 8.270 nan 0.000 0.487 333 V N 5.031 124.931 119.914 -0.023 0.000 2.638 333 V HA 0.355 4.475 4.120 0.000 0.000 0.306 333 V C -1.144 174.945 176.094 -0.008 0.000 1.052 333 V CA -0.936 61.360 62.300 -0.007 0.000 0.885 333 V CB 1.714 33.544 31.823 0.013 0.000 0.999 333 V HN 0.631 nan 8.190 nan 0.000 0.424 334 L N 6.080 127.306 121.223 0.005 0.000 2.322 334 L HA 0.805 5.145 4.340 0.000 0.000 0.281 334 L C -1.352 175.550 176.870 0.052 0.000 1.014 334 L CA -0.211 54.638 54.840 0.016 0.000 0.815 334 L CB 1.442 43.504 42.059 0.003 0.000 1.247 334 L HN 0.507 nan 8.230 nan 0.000 0.421 335 L N 5.548 126.796 121.223 0.041 0.000 2.362 335 L HA 0.682 5.022 4.340 0.000 0.000 0.275 335 L C -0.873 176.025 176.870 0.046 0.000 0.998 335 L CA -0.339 54.529 54.840 0.047 0.000 0.820 335 L CB 2.310 44.389 42.059 0.034 0.000 1.270 335 L HN 0.406 nan 8.230 nan 0.000 0.415 336 V N 4.863 124.810 119.914 0.056 0.000 2.380 336 V HA 0.371 4.491 4.120 0.000 0.000 0.272 336 V C -0.406 175.717 176.094 0.048 0.000 1.011 336 V CA -0.468 61.864 62.300 0.055 0.000 0.826 336 V CB 1.222 33.089 31.823 0.073 0.000 1.040 336 V HN 0.432 nan 8.190 nan 0.000 0.441 337 I N 4.887 125.480 120.570 0.038 0.000 2.337 337 I HA 0.367 4.537 4.170 0.000 0.000 0.291 337 I C 1.167 177.301 176.117 0.029 0.000 1.046 337 I CA 0.701 62.020 61.300 0.031 0.000 1.324 337 I CB 1.557 39.572 38.000 0.025 0.000 1.409 337 I HN 0.782 nan 8.210 nan 0.000 0.494 338 T N 2.092 116.662 114.554 0.026 0.000 2.862 338 T HA 0.630 4.981 4.350 0.000 0.000 0.276 338 T C 0.782 175.489 174.700 0.012 0.000 0.974 338 T CA -0.261 61.850 62.100 0.020 0.000 0.966 338 T CB 1.271 70.147 68.868 0.015 0.000 1.072 338 T HN 1.120 nan 8.240 nan 0.000 0.538 339 G N -0.172 108.632 108.800 0.006 0.000 2.351 339 G HA2 -0.089 3.871 3.960 0.000 0.000 0.297 339 G HA3 -0.089 3.871 3.960 0.000 0.000 0.297 339 G C 0.282 175.182 174.900 0.000 0.000 1.054 339 G CA 0.332 45.431 45.100 -0.001 0.000 1.123 339 G HN 1.997 nan 8.290 nan 0.000 0.512 340 V N -2.158 117.759 119.914 0.004 0.000 3.276 340 V HA 0.317 4.437 4.120 0.000 0.000 0.319 340 V C 1.692 177.787 176.094 0.001 0.000 1.476 340 V CA 0.968 63.272 62.300 0.006 0.000 1.097 340 V CB 0.663 32.496 31.823 0.017 0.000 0.988 340 V HN 0.604 nan 8.190 nan 0.000 0.473 341 Q N 2.240 122.032 119.800 -0.015 0.000 2.437 341 Q HA -0.103 4.237 4.340 0.000 0.000 0.210 341 Q C 1.792 177.754 176.000 -0.063 0.000 0.972 341 Q CA 1.896 57.671 55.803 -0.046 0.000 0.903 341 Q CB -0.609 28.084 28.738 -0.076 0.000 0.967 341 Q HN 0.864 nan 8.270 nan 0.000 0.486 342 S N -0.118 115.558 115.700 -0.041 0.000 2.562 342 S HA 0.132 4.602 4.470 0.000 0.000 0.221 342 S C 1.427 176.011 174.600 -0.027 0.000 0.975 342 S CA -0.263 57.913 58.200 -0.040 0.000 0.918 342 S CB 0.239 63.421 63.200 -0.030 0.000 0.772 342 S HN 0.202 nan 8.310 nan 0.000 0.531 343 R N -0.232 120.259 120.500 -0.015 0.000 2.476 343 R HA 0.506 4.846 4.340 0.000 0.000 0.276 343 R C -0.782 175.525 176.300 0.011 0.000 0.941 343 R CA -0.196 55.903 56.100 -0.002 0.000 1.088 343 R CB -0.223 30.080 30.300 0.004 0.000 1.216 343 R HN 0.376 nan 8.270 nan 0.000 0.533 344 I N 0.372 120.949 120.570 0.012 0.000 2.693 344 I HA 0.282 4.452 4.170 0.000 0.000 0.303 344 I C -0.386 175.751 176.117 0.032 0.000 1.025 344 I CA -1.160 60.170 61.300 0.050 0.000 1.086 344 I CB 2.271 40.334 38.000 0.106 0.000 1.268 344 I HN -0.084 nan 8.210 nan 0.000 0.440 345 E N 4.217 124.474 120.200 0.095 0.000 2.263 345 E HA 0.381 4.732 4.350 0.000 0.000 0.268 345 E C -1.572 175.187 176.600 0.265 0.000 0.884 345 E CA -0.600 55.853 56.400 0.088 0.000 0.766 345 E CB 0.931 30.662 29.700 0.051 0.000 1.196 345 E HN 0.197 nan 8.360 nan 0.000 0.416 346 F N 2.257 122.203 119.950 -0.006 0.000 2.495 346 F HA 0.291 4.818 4.527 0.000 0.000 0.365 346 F C 0.615 176.413 175.800 -0.003 0.000 1.090 346 F CA -0.140 57.856 58.000 -0.006 0.000 1.235 346 F CB 1.418 40.413 39.000 -0.009 0.000 1.119 346 F HN 0.281 nan 8.300 nan 0.000 0.562 347 T N 3.192 117.832 114.554 0.144 0.000 2.912 347 T HA 0.163 4.513 4.350 0.000 0.000 0.299 347 T C 0.557 175.274 174.700 0.028 0.000 1.052 347 T CA -0.609 61.535 62.100 0.074 0.000 0.996 347 T CB 1.910 70.811 68.868 0.054 0.000 1.070 347 T HN 0.356 nan 8.240 nan 0.000 0.465 348 D N 1.552 121.968 120.400 0.027 0.000 2.311 348 D HA -0.080 4.560 4.640 0.000 0.000 0.212 348 D C 1.944 178.244 176.300 -0.000 0.000 0.972 348 D CA 1.417 55.423 54.000 0.009 0.000 0.887 348 D CB 0.083 40.892 40.800 0.016 0.000 0.915 348 D HN 0.708 nan 8.370 nan 0.000 0.497 349 T N -3.140 111.418 114.554 0.006 0.000 3.105 349 T HA 0.513 4.863 4.350 0.000 0.000 0.253 349 T C 0.924 175.621 174.700 -0.005 0.000 1.047 349 T CA 0.138 62.241 62.100 0.005 0.000 0.944 349 T CB 1.043 69.920 68.868 0.014 0.000 1.016 349 T HN 0.227 nan 8.240 nan 0.000 0.544 350 G N 1.305 110.091 108.800 -0.022 0.000 2.270 350 G HA2 0.146 4.107 3.960 0.000 0.000 0.268 350 G HA3 0.146 4.107 3.960 0.000 0.000 0.268 350 G C -1.766 173.118 174.900 -0.027 0.000 1.312 350 G CA -0.991 44.084 45.100 -0.042 0.000 1.050 350 G HN 0.419 nan 8.290 nan 0.000 0.474 351 L N 1.096 122.311 121.223 -0.014 0.000 2.272 351 L HA 0.529 4.869 4.340 0.000 0.000 0.289 351 L C -0.185 176.716 176.870 0.052 0.000 1.032 351 L CA -0.917 53.947 54.840 0.040 0.000 0.810 351 L CB 1.490 43.569 42.059 0.034 0.000 1.205 351 L HN 0.244 nan 8.230 nan 0.000 0.422 352 K N 3.906 124.349 120.400 0.073 0.000 2.265 352 K HA 0.320 4.640 4.320 0.000 0.000 0.267 352 K C -0.029 176.602 176.600 0.051 0.000 0.994 352 K CA -0.598 55.721 56.287 0.053 0.000 0.860 352 K CB 1.700 34.229 32.500 0.049 0.000 1.099 352 K HN 0.427 nan 8.250 nan 0.000 0.448 353 R N 2.383 122.906 120.500 0.038 0.000 4.432 353 R HA -0.042 4.298 4.340 0.000 0.000 0.165 353 R C 0.759 177.074 176.300 0.024 0.000 1.929 353 R CA 0.237 56.356 56.100 0.032 0.000 1.469 353 R CB -0.407 29.908 30.300 0.025 0.000 1.368 353 R HN 0.497 nan 8.270 nan 0.000 0.811 354 K N 0.000 120.415 120.400 0.025 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 0.014 0.000 0.838 354 K CB 0.000 32.503 32.500 0.004 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543