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 1l1e_1_B DATA FIRST_RESID 16 DATA SEQUENCE YDLSDDFFRL FLDPTQTYSC AYFERDDMTL QEAQIAKIDL ALGKLNLEPG DATA SEQUENCE MTLLDIGCGW GATMRRAIEK YDVNVVGLTL SENQAGHVQK MFDQMDTPRS DATA SEQUENCE RRVLLEGWEK FDEPVDRIVS IGAFEHFGHQ RYHHFFEVTH RTLPADGKML DATA SEQUENCE LHTIVRPTFK XXXXXXXXXX XXLVHFTKFI LAEIFPGGWL PSIPTVHEYA DATA SEQUENCE EKVGFRVTAV QSLQLHYART LDMWATALEA NKDQAIAIQS QTVYDRYMKY DATA SEQUENCE LTGCAKLFRQ GYTDVDQFTL EK 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.914 175.900 0.023 0.000 1.272 16 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 16 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 17 D N 1.463 121.987 120.400 0.206 0.000 2.433 17 D HA 0.403 5.043 4.640 0.000 0.000 0.255 17 D C -0.085 176.303 176.300 0.146 0.000 1.226 17 D CA -0.364 53.737 54.000 0.168 0.000 1.015 17 D CB 1.002 41.908 40.800 0.178 0.000 1.091 17 D HN 0.407 nan 8.370 nan 0.000 0.527 18 L N 0.599 121.909 121.223 0.144 0.000 2.426 18 L HA 0.048 4.388 4.340 0.000 0.000 0.271 18 L C 1.135 178.048 176.870 0.072 0.000 1.169 18 L CA -0.057 54.762 54.840 -0.035 0.000 0.836 18 L CB 0.897 42.742 42.059 -0.357 0.000 1.112 18 L HN 0.278 nan 8.230 nan 0.000 0.465 19 S N 1.104 116.788 115.700 -0.026 0.000 2.558 19 S HA -0.119 4.351 4.470 0.000 0.000 0.287 19 S C 0.877 175.542 174.600 0.109 0.000 1.321 19 S CA -0.186 58.036 58.200 0.036 0.000 1.048 19 S CB 0.622 63.813 63.200 -0.014 0.000 0.844 19 S HN 0.752 nan 8.310 nan 0.000 0.512 20 D N 1.809 122.294 120.400 0.141 0.000 2.183 20 D HA -0.067 4.573 4.640 0.000 0.000 0.203 20 D C 1.121 177.383 176.300 -0.064 0.000 0.969 20 D CA 1.149 55.223 54.000 0.124 0.000 0.842 20 D CB -0.058 40.754 40.800 0.019 0.000 0.957 20 D HN 0.621 nan 8.370 nan 0.000 0.484 21 D N -0.822 119.543 120.400 -0.059 0.000 2.309 21 D HA -0.143 4.497 4.640 0.000 0.000 0.212 21 D C 1.489 177.711 176.300 -0.131 0.000 0.968 21 D CA 0.293 54.230 54.000 -0.106 0.000 0.882 21 D CB -0.162 40.600 40.800 -0.063 0.000 0.918 21 D HN 0.329 nan 8.370 nan 0.000 0.503 22 F N 0.012 119.791 119.950 -0.284 0.000 2.187 22 F HA -0.047 4.480 4.527 0.000 0.000 0.295 22 F C 1.866 177.344 175.800 -0.536 0.000 1.091 22 F CA 0.980 58.754 58.000 -0.376 0.000 1.308 22 F CB -0.455 38.246 39.000 -0.498 0.000 1.030 22 F HN -0.182 nan 8.300 nan 0.000 0.487 23 F N 0.805 120.440 119.950 -0.524 0.000 2.234 23 F HA -0.062 4.465 4.527 0.000 0.000 0.299 23 F C 2.259 177.371 175.800 -1.146 0.000 1.087 23 F CA 0.988 58.346 58.000 -1.070 0.000 1.340 23 F CB -0.390 38.094 39.000 -0.860 0.000 1.031 23 F HN -0.180 nan 8.300 nan 0.000 0.500 24 R N 0.216 120.369 120.500 -0.578 0.000 2.339 24 R HA -0.012 4.328 4.340 0.000 0.000 0.199 24 R C 1.748 177.813 176.300 -0.392 0.000 1.018 24 R CA 0.436 56.250 56.100 -0.477 0.000 1.036 24 R CB -0.293 29.804 30.300 -0.339 0.000 0.899 24 R HN 0.396 nan 8.270 nan 0.000 0.473 25 L N -0.221 120.724 121.223 -0.462 0.000 2.313 25 L HA -0.033 4.307 4.340 0.000 0.000 0.214 25 L C 1.544 178.334 176.870 -0.134 0.000 1.119 25 L CA 1.047 55.722 54.840 -0.275 0.000 0.809 25 L CB 0.013 41.901 42.059 -0.285 0.000 0.933 25 L HN 0.236 nan 8.230 nan 0.000 0.449 26 F N -3.149 116.643 119.950 -0.264 0.000 2.856 26 F HA 0.370 4.897 4.527 0.000 0.000 0.338 26 F C 0.542 176.307 175.800 -0.057 0.000 1.005 26 F CA -0.783 57.136 58.000 -0.135 0.000 1.155 26 F CB -0.266 38.639 39.000 -0.158 0.000 1.010 26 F HN -0.323 nan 8.300 nan 0.000 0.587 27 L N 3.010 123.943 121.223 -0.484 0.000 2.466 27 L HA 0.198 4.538 4.340 0.000 0.000 0.257 27 L C 0.424 177.270 176.870 -0.039 0.000 1.189 27 L CA -0.794 53.907 54.840 -0.231 0.000 0.813 27 L CB 0.339 42.074 42.059 -0.540 0.000 1.118 27 L HN 0.260 nan 8.230 nan 0.000 0.471 28 D N 1.572 122.038 120.400 0.111 0.000 2.360 28 D HA 0.048 4.689 4.640 0.000 0.000 0.242 28 D C -1.977 174.308 176.300 -0.026 0.000 1.184 28 D CA -1.463 52.581 54.000 0.073 0.000 0.930 28 D CB 0.797 41.672 40.800 0.126 0.000 1.161 28 D HN 0.263 nan 8.370 nan 0.000 0.447 29 P HA -0.217 nan 4.420 nan 0.000 0.218 29 P C 1.347 178.618 177.300 -0.048 0.000 1.146 29 P CA 1.900 64.969 63.100 -0.051 0.000 0.820 29 P CB -0.346 31.343 31.700 -0.018 0.000 0.778 30 T N -4.539 110.012 114.554 -0.005 0.000 3.118 30 T HA -0.030 4.320 4.350 0.000 0.000 0.260 30 T C 1.082 175.782 174.700 0.000 0.000 1.139 30 T CA 0.090 62.206 62.100 0.026 0.000 1.085 30 T CB -0.910 67.998 68.868 0.065 0.000 0.934 30 T HN 0.181 nan 8.240 nan 0.000 0.518 31 Q N 0.860 120.606 119.800 -0.090 0.000 2.481 31 Q HA -0.136 4.204 4.340 0.000 0.000 0.272 31 Q C -0.724 175.331 176.000 0.092 0.000 1.157 31 Q CA 0.661 56.341 55.803 -0.205 0.000 0.935 31 Q CB -2.458 25.912 28.738 -0.613 0.000 1.338 31 Q HN 0.572 nan 8.270 nan 0.000 0.494 32 T N 0.399 115.057 114.554 0.174 0.000 2.870 32 T HA 0.118 4.468 4.350 0.000 0.000 0.300 32 T C -0.101 174.871 174.700 0.453 0.000 0.989 32 T CA 0.094 62.364 62.100 0.283 0.000 1.139 32 T CB 0.277 69.287 68.868 0.236 0.000 0.920 32 T HN 0.279 nan 8.240 nan 0.000 0.537 33 Y N 3.745 124.216 120.300 0.286 0.000 2.602 33 Y HA 0.392 4.943 4.550 0.000 0.000 0.373 33 Y C 0.258 176.438 175.900 0.467 0.000 0.960 33 Y CA -0.700 57.581 58.100 0.302 0.000 1.281 33 Y CB -0.161 38.385 38.460 0.143 0.000 1.308 33 Y HN 0.839 nan 8.280 nan 0.000 0.595 34 S N -0.641 115.505 115.700 0.743 0.000 2.643 34 S HA 0.188 4.658 4.470 0.000 0.000 0.270 34 S C -0.962 173.944 174.600 0.511 0.000 1.166 34 S CA -1.020 57.495 58.200 0.525 0.000 0.815 34 S CB 0.822 64.112 63.200 0.151 0.000 1.139 34 S HN 0.339 nan 8.310 nan 0.000 0.472 35 C N 2.413 121.958 119.300 0.408 0.000 2.517 35 C HA 0.540 5.001 4.460 0.000 0.000 0.403 35 C C 1.255 176.395 174.990 0.250 0.000 1.467 35 C CA 0.546 59.791 59.018 0.380 0.000 1.542 35 C CB -1.891 25.981 27.740 0.220 0.000 2.482 35 C HN 1.064 nan 8.230 nan 0.000 0.610 36 A N 5.280 128.196 122.820 0.160 0.000 2.251 36 A HA 0.538 4.858 4.320 0.000 0.000 0.278 36 A C -0.869 176.750 177.584 0.059 0.000 1.206 36 A CA -0.220 51.822 52.037 0.007 0.000 0.822 36 A CB 0.162 19.003 19.000 -0.265 0.000 1.187 36 A HN 1.130 nan 8.150 nan 0.000 0.504 37 Y N -0.204 119.910 120.300 -0.310 0.000 2.402 37 Y HA 0.529 5.079 4.550 0.000 0.000 0.325 37 Y C -1.558 174.147 175.900 -0.325 0.000 1.009 37 Y CA -1.693 56.185 58.100 -0.370 0.000 1.278 37 Y CB 0.639 38.925 38.460 -0.289 0.000 1.105 37 Y HN 0.409 nan 8.280 nan 0.000 0.476 38 F N 5.618 125.475 119.950 -0.155 0.000 2.515 38 F HA 0.288 4.815 4.527 0.000 0.000 0.353 38 F C 1.277 176.945 175.800 -0.220 0.000 1.213 38 F CA -0.046 57.912 58.000 -0.070 0.000 1.194 38 F CB 0.457 39.518 39.000 0.101 0.000 1.488 38 F HN 0.571 nan 8.300 nan 0.000 0.619 39 E N 1.717 121.732 120.200 -0.308 0.000 2.015 39 E HA -0.130 4.220 4.350 0.000 0.000 0.191 39 E C 1.548 178.116 176.600 -0.054 0.000 0.991 39 E CA 1.087 57.329 56.400 -0.264 0.000 0.802 39 E CB 0.039 29.609 29.700 -0.216 0.000 0.759 39 E HN 0.537 nan 8.360 nan 0.000 0.447 40 R N 0.537 121.032 120.500 -0.009 0.000 2.320 40 R HA -0.005 4.335 4.340 0.000 0.000 0.211 40 R C 0.340 176.669 176.300 0.049 0.000 0.931 40 R CA 0.569 56.682 56.100 0.021 0.000 1.071 40 R CB 0.127 30.439 30.300 0.019 0.000 1.025 40 R HN 0.182 nan 8.270 nan 0.000 0.495 41 D N 1.056 121.513 120.400 0.095 0.000 2.601 41 D HA -0.247 4.393 4.640 0.000 0.000 0.180 41 D C 0.459 176.806 176.300 0.078 0.000 1.213 41 D CA 2.151 56.196 54.000 0.075 0.000 1.112 41 D CB -0.758 40.040 40.800 -0.002 0.000 1.132 41 D HN 0.538 nan 8.370 nan 0.000 0.418 42 D N -0.806 119.642 120.400 0.081 0.000 2.369 42 D HA 0.137 4.777 4.640 0.000 0.000 0.211 42 D C 0.911 177.270 176.300 0.099 0.000 1.077 42 D CA -0.206 53.835 54.000 0.069 0.000 0.842 42 D CB -0.473 40.349 40.800 0.037 0.000 0.947 42 D HN 0.374 nan 8.370 nan 0.000 0.509 43 M N 1.234 120.918 119.600 0.139 0.000 2.250 43 M HA 0.145 4.625 4.480 0.000 0.000 0.325 43 M C 0.865 177.252 176.300 0.146 0.000 1.084 43 M CA 0.111 55.475 55.300 0.107 0.000 1.161 43 M CB 0.526 33.153 32.600 0.045 0.000 1.481 43 M HN 0.034 nan 8.290 nan 0.000 0.449 44 T N -0.628 113.977 114.554 0.085 0.000 2.754 44 T HA 0.194 4.544 4.350 0.000 0.000 0.286 44 T C 0.830 175.580 174.700 0.083 0.000 0.997 44 T CA -0.955 61.204 62.100 0.098 0.000 0.982 44 T CB 0.734 69.640 68.868 0.063 0.000 1.027 44 T HN 0.629 nan 8.240 nan 0.000 0.529 45 L N 0.439 121.729 121.223 0.112 0.000 2.012 45 L HA -0.066 4.274 4.340 0.000 0.000 0.210 45 L C 2.879 179.752 176.870 0.005 0.000 1.073 45 L CA 1.978 56.866 54.840 0.080 0.000 0.748 45 L CB -1.322 40.834 42.059 0.161 0.000 0.891 45 L HN 0.942 nan 8.230 nan 0.000 0.431 46 Q N -0.662 119.161 119.800 0.039 0.000 2.096 46 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 46 Q C 2.056 178.053 176.000 -0.004 0.000 0.982 46 Q CA 2.186 58.006 55.803 0.029 0.000 0.850 46 Q CB -0.076 28.684 28.738 0.037 0.000 0.901 46 Q HN 0.683 nan 8.270 nan 0.000 0.422 47 E N -0.185 120.003 120.200 -0.019 0.000 2.072 47 E HA -0.174 4.176 4.350 0.000 0.000 0.191 47 E C 1.893 178.442 176.600 -0.086 0.000 0.985 47 E CA 0.883 57.264 56.400 -0.031 0.000 0.801 47 E CB -0.126 29.563 29.700 -0.018 0.000 0.750 47 E HN 0.452 nan 8.360 nan 0.000 0.452 48 A N 1.205 123.904 122.820 -0.201 0.000 1.933 48 A HA -0.209 4.112 4.320 0.000 0.000 0.218 48 A C 2.103 179.560 177.584 -0.212 0.000 1.175 48 A CA 1.137 52.944 52.037 -0.384 0.000 0.628 48 A CB -0.217 18.155 19.000 -1.047 0.000 0.814 48 A HN 0.102 nan 8.150 nan 0.000 0.444 49 Q N -0.333 119.398 119.800 -0.114 0.000 2.123 49 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 49 Q C 2.124 178.132 176.000 0.014 0.000 0.966 49 Q CA 1.129 56.926 55.803 -0.010 0.000 0.845 49 Q CB -0.362 28.414 28.738 0.063 0.000 0.907 49 Q HN 0.775 nan 8.270 nan 0.000 0.439 50 I N 0.644 121.221 120.570 0.012 0.000 2.286 50 I HA -0.235 3.935 4.170 0.000 0.000 0.248 50 I C 2.270 178.412 176.117 0.041 0.000 1.115 50 I CA 0.941 62.261 61.300 0.033 0.000 1.392 50 I CB -0.374 37.645 38.000 0.031 0.000 1.065 50 I HN 0.048 nan 8.210 nan 0.000 0.418 51 A N 0.702 123.541 122.820 0.031 0.000 1.930 51 A HA -0.220 4.100 4.320 0.000 0.000 0.217 51 A C 2.432 180.095 177.584 0.133 0.000 1.175 51 A CA 1.484 53.576 52.037 0.092 0.000 0.627 51 A CB -0.414 18.628 19.000 0.070 0.000 0.815 51 A HN 0.261 nan 8.150 nan 0.000 0.443 52 K N 0.278 120.726 120.400 0.080 0.000 2.001 52 K HA -0.086 4.234 4.320 0.000 0.000 0.208 52 K C 1.888 178.466 176.600 -0.037 0.000 1.048 52 K CA 1.639 57.931 56.287 0.009 0.000 0.932 52 K CB -0.468 32.043 32.500 0.017 0.000 0.715 52 K HN 0.498 nan 8.250 nan 0.000 0.437 53 I N 1.877 122.444 120.570 -0.005 0.000 2.118 53 I HA -0.335 3.835 4.170 0.000 0.000 0.241 53 I C 2.013 178.131 176.117 0.003 0.000 1.070 53 I CA 1.681 62.978 61.300 -0.006 0.000 1.327 53 I CB -0.456 37.564 38.000 0.033 0.000 1.034 53 I HN 0.221 nan 8.210 nan 0.000 0.405 54 D N 0.605 121.033 120.400 0.047 0.000 2.123 54 D HA -0.182 4.458 4.640 0.000 0.000 0.196 54 D C 2.028 178.342 176.300 0.024 0.000 0.992 54 D CA 1.136 55.188 54.000 0.086 0.000 0.833 54 D CB -0.337 40.529 40.800 0.111 0.000 0.954 54 D HN 0.201 nan 8.370 nan 0.000 0.455 55 L N 1.007 122.207 121.223 -0.038 0.000 2.012 55 L HA -0.129 4.211 4.340 0.000 0.000 0.210 55 L C 2.138 178.933 176.870 -0.125 0.000 1.073 55 L CA 1.967 56.729 54.840 -0.130 0.000 0.748 55 L CB -0.766 41.073 42.059 -0.366 0.000 0.891 55 L HN -0.026 nan 8.230 nan 0.000 0.431 56 A N -0.615 122.134 122.820 -0.118 0.000 1.873 56 A HA -0.114 4.206 4.320 0.000 0.000 0.215 56 A C 2.221 179.732 177.584 -0.122 0.000 1.186 56 A CA 1.863 53.835 52.037 -0.109 0.000 0.616 56 A CB -0.858 18.082 19.000 -0.099 0.000 0.823 56 A HN 0.506 nan 8.150 nan 0.000 0.442 57 L N -0.700 120.432 121.223 -0.151 0.000 2.156 57 L HA -0.049 4.292 4.340 0.000 0.000 0.208 57 L C 2.755 179.463 176.870 -0.269 0.000 1.095 57 L CA 0.824 55.488 54.840 -0.293 0.000 0.770 57 L CB -0.854 40.909 42.059 -0.494 0.000 0.914 57 L HN 0.477 nan 8.230 nan 0.000 0.439 58 G N 0.535 109.275 108.800 -0.100 0.000 2.450 58 G HA2 -0.239 3.722 3.960 0.000 0.000 0.220 58 G HA3 -0.239 3.722 3.960 0.000 0.000 0.220 58 G C 1.659 176.543 174.900 -0.026 0.000 1.130 58 G CA 0.519 45.622 45.100 0.005 0.000 0.760 58 G HN 0.360 nan 8.290 nan 0.000 0.557 59 K N -0.263 120.101 120.400 -0.060 0.000 2.366 59 K HA 0.247 4.567 4.320 0.000 0.000 0.198 59 K C 1.994 178.563 176.600 -0.051 0.000 1.044 59 K CA 0.064 56.321 56.287 -0.050 0.000 0.973 59 K CB 0.006 32.469 32.500 -0.062 0.000 0.767 59 K HN 0.280 nan 8.250 nan 0.000 0.475 60 L N 0.692 121.865 121.223 -0.084 0.000 2.554 60 L HA 0.028 4.368 4.340 0.000 0.000 0.226 60 L C -0.458 176.382 176.870 -0.050 0.000 1.137 60 L CA 0.088 54.882 54.840 -0.076 0.000 0.863 60 L CB -0.687 41.302 42.059 -0.116 0.000 0.985 60 L HN 0.311 nan 8.230 nan 0.000 0.451 61 N N 1.269 119.949 118.700 -0.034 0.000 2.642 61 N HA -0.178 4.563 4.740 0.000 0.000 0.269 61 N C -0.570 174.949 175.510 0.015 0.000 1.073 61 N CA -0.195 52.862 53.050 0.011 0.000 0.748 61 N CB -1.000 37.497 38.487 0.016 0.000 0.894 61 N HN 0.259 nan 8.380 nan 0.000 0.548 62 L N 1.223 122.458 121.223 0.019 0.000 2.361 62 L HA 0.207 4.547 4.340 0.000 0.000 0.278 62 L C 0.781 177.720 176.870 0.115 0.000 1.113 62 L CA 0.373 55.239 54.840 0.044 0.000 0.849 62 L CB 0.578 42.621 42.059 -0.026 0.000 1.155 62 L HN 0.256 nan 8.230 nan 0.000 0.452 63 E N 5.519 125.762 120.200 0.071 0.000 2.171 63 E HA 0.335 4.685 4.350 0.000 0.000 0.271 63 E C -2.238 174.398 176.600 0.059 0.000 0.916 63 E CA -1.998 54.440 56.400 0.063 0.000 0.774 63 E CB 1.780 31.503 29.700 0.039 0.000 1.128 63 E HN 0.335 nan 8.360 nan 0.000 0.403 64 P HA -0.130 nan 4.420 nan 0.000 0.267 64 P C 0.724 178.041 177.300 0.029 0.000 1.195 64 P CA 0.942 64.069 63.100 0.045 0.000 0.773 64 P CB 0.661 32.380 31.700 0.032 0.000 0.837 65 G N 0.584 109.398 108.800 0.023 0.000 2.284 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.247 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.247 65 G C 0.390 175.299 174.900 0.015 0.000 1.012 65 G CA 0.278 45.387 45.100 0.014 0.000 0.618 65 G HN 0.496 nan 8.290 nan 0.000 0.521 66 M N 1.246 120.858 119.600 0.020 0.000 2.198 66 M HA 0.402 4.882 4.480 0.000 0.000 0.315 66 M C 0.273 176.584 176.300 0.018 0.000 1.134 66 M CA 0.725 56.036 55.300 0.018 0.000 1.171 66 M CB 0.521 33.132 32.600 0.018 0.000 1.413 66 M HN 0.096 nan 8.290 nan 0.000 0.467 67 T N 2.881 117.448 114.554 0.022 0.000 2.756 67 T HA 0.486 4.836 4.350 0.000 0.000 0.290 67 T C -0.840 173.877 174.700 0.029 0.000 0.985 67 T CA -0.612 61.506 62.100 0.030 0.000 0.955 67 T CB 0.608 69.504 68.868 0.046 0.000 0.930 67 T HN 0.380 nan 8.240 nan 0.000 0.451 68 L N 5.499 126.734 121.223 0.020 0.000 2.265 68 L HA 0.652 4.992 4.340 0.000 0.000 0.289 68 L C -0.822 176.054 176.870 0.010 0.000 1.033 68 L CA -0.836 54.007 54.840 0.005 0.000 0.814 68 L CB 0.719 42.771 42.059 -0.012 0.000 1.203 68 L HN 0.516 nan 8.230 nan 0.000 0.423 69 L N 5.011 126.228 121.223 -0.009 0.000 2.312 69 L HA 0.500 4.841 4.340 0.000 0.000 0.281 69 L C -0.821 176.015 176.870 -0.056 0.000 1.070 69 L CA 0.309 55.117 54.840 -0.054 0.000 0.805 69 L CB 1.078 43.055 42.059 -0.137 0.000 1.174 69 L HN 0.708 nan 8.230 nan 0.000 0.434 70 D N 5.507 125.880 120.400 -0.045 0.000 2.454 70 D HA 0.270 4.910 4.640 0.000 0.000 0.247 70 D C -0.608 175.680 176.300 -0.021 0.000 1.129 70 D CA -0.234 53.754 54.000 -0.021 0.000 0.877 70 D CB 0.517 41.324 40.800 0.011 0.000 1.082 70 D HN 0.501 nan 8.370 nan 0.000 0.537 71 I N 2.830 123.402 120.570 0.004 0.000 2.363 71 I HA 0.315 4.485 4.170 0.000 0.000 0.292 71 I C 1.255 177.432 176.117 0.101 0.000 1.075 71 I CA -0.155 61.193 61.300 0.080 0.000 1.333 71 I CB 0.926 39.038 38.000 0.186 0.000 1.415 71 I HN 0.686 nan 8.210 nan 0.000 0.502 72 G N 4.713 113.560 108.800 0.078 0.000 2.452 72 G HA2 -0.234 3.726 3.960 0.000 0.000 0.275 72 G HA3 -0.234 3.726 3.960 0.000 0.000 0.275 72 G C 0.620 175.500 174.900 -0.033 0.000 1.131 72 G CA -0.064 45.051 45.100 0.025 0.000 1.031 72 G HN 0.989 nan 8.290 nan 0.000 0.511 73 C N -0.083 119.189 119.300 -0.047 0.000 2.485 73 C HA 0.498 4.959 4.460 0.000 0.000 0.283 73 C C 2.592 177.521 174.990 -0.101 0.000 1.478 73 C CA 0.356 59.344 59.018 -0.050 0.000 1.741 73 C CB -1.431 26.293 27.740 -0.025 0.000 1.675 73 C HN 2.472 nan 8.230 nan 0.000 0.573 74 G N 0.344 109.019 108.800 -0.209 0.000 2.627 74 G HA2 -0.336 3.625 3.960 0.000 0.000 0.312 74 G HA3 -0.336 3.625 3.960 0.000 0.000 0.312 74 G C 0.266 174.915 174.900 -0.418 0.000 1.299 74 G CA 0.535 45.397 45.100 -0.396 0.000 0.989 74 G HN 0.614 nan 8.290 nan 0.000 0.547 75 W N 2.606 123.833 121.300 -0.122 0.000 3.433 75 W HA 0.385 5.045 4.660 0.000 0.000 0.376 75 W C 1.836 178.339 176.519 -0.027 0.000 1.160 75 W CA 0.580 57.835 57.345 -0.150 0.000 1.832 75 W CB -0.905 28.326 29.460 -0.382 0.000 1.011 75 W HN 1.776 nan 8.180 nan 0.000 0.766 76 G N 0.534 109.387 108.800 0.087 0.000 2.267 76 G HA2 -0.435 3.526 3.960 0.000 0.000 0.257 76 G HA3 -0.435 3.526 3.960 0.000 0.000 0.257 76 G C 1.425 176.396 174.900 0.118 0.000 0.998 76 G CA 0.638 45.775 45.100 0.062 0.000 0.620 76 G HN 0.351 nan 8.290 nan 0.000 0.529 77 A N -0.259 122.645 122.820 0.140 0.000 1.927 77 A HA -0.055 4.265 4.320 0.000 0.000 0.220 77 A C 2.471 180.123 177.584 0.113 0.000 1.185 77 A CA 3.157 55.272 52.037 0.129 0.000 0.639 77 A CB -1.095 17.979 19.000 0.123 0.000 0.820 77 A HN 0.939 nan 8.150 nan 0.000 0.451 78 T N -0.171 114.438 114.554 0.091 0.000 2.737 78 T HA -0.123 4.227 4.350 0.000 0.000 0.265 78 T C 1.959 176.714 174.700 0.092 0.000 1.038 78 T CA 1.739 63.880 62.100 0.069 0.000 1.144 78 T CB -0.294 68.590 68.868 0.027 0.000 0.866 78 T HN 0.475 nan 8.240 nan 0.000 0.434 79 M N 0.532 120.207 119.600 0.125 0.000 2.117 79 M HA -0.064 4.417 4.480 0.000 0.000 0.262 79 M C 2.542 178.967 176.300 0.208 0.000 1.065 79 M CA 1.385 56.789 55.300 0.173 0.000 1.114 79 M CB -0.393 32.373 32.600 0.278 0.000 1.361 79 M HN 0.117 nan 8.290 nan 0.000 0.408 80 R N 0.556 121.202 120.500 0.242 0.000 2.083 80 R HA -0.220 4.120 4.340 0.000 0.000 0.237 80 R C 2.248 178.645 176.300 0.162 0.000 1.137 80 R CA 1.904 58.142 56.100 0.230 0.000 0.951 80 R CB -0.174 30.250 30.300 0.207 0.000 0.851 80 R HN 0.085 nan 8.270 nan 0.000 0.434 81 R N 0.536 121.126 120.500 0.150 0.000 2.081 81 R HA -0.027 4.313 4.340 0.000 0.000 0.235 81 R C 2.022 178.458 176.300 0.227 0.000 1.131 81 R CA 1.872 58.067 56.100 0.159 0.000 0.960 81 R CB -0.740 29.649 30.300 0.149 0.000 0.856 81 R HN 0.376 nan 8.270 nan 0.000 0.436 82 A N -0.055 122.887 122.820 0.203 0.000 2.070 82 A HA -0.085 4.235 4.320 0.000 0.000 0.220 82 A C 2.137 179.863 177.584 0.237 0.000 1.159 82 A CA 1.475 53.656 52.037 0.240 0.000 0.656 82 A CB -0.515 18.525 19.000 0.068 0.000 0.800 82 A HN 0.389 nan 8.150 nan 0.000 0.453 83 I N -1.109 119.549 120.570 0.145 0.000 2.296 83 I HA -0.129 4.041 4.170 0.000 0.000 0.242 83 I C 2.128 178.285 176.117 0.067 0.000 1.087 83 I CA 1.002 62.350 61.300 0.081 0.000 1.393 83 I CB -0.393 37.624 38.000 0.029 0.000 1.093 83 I HN 0.308 nan 8.210 nan 0.000 0.421 84 E N 0.601 120.842 120.200 0.068 0.000 2.472 84 E HA -0.200 4.150 4.350 0.000 0.000 0.200 84 E C 1.667 178.255 176.600 -0.021 0.000 1.046 84 E CA 0.705 57.123 56.400 0.029 0.000 0.871 84 E CB 0.163 29.886 29.700 0.039 0.000 0.806 84 E HN 0.339 nan 8.360 nan 0.000 0.533 85 K N -1.004 119.375 120.400 -0.037 0.000 2.538 85 K HA 0.073 4.393 4.320 0.000 0.000 0.215 85 K C 0.218 176.468 176.600 -0.584 0.000 1.345 85 K CA 0.068 56.172 56.287 -0.306 0.000 0.985 85 K CB 0.738 32.996 32.500 -0.404 0.000 1.116 85 K HN 0.017 nan 8.250 nan 0.000 0.582 86 Y N 0.575 120.880 120.300 0.008 0.000 2.563 86 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 86 Y C -0.778 175.122 175.900 0.001 0.000 1.126 86 Y CA -0.744 57.359 58.100 0.005 0.000 1.231 86 Y CB 0.669 39.133 38.460 0.006 0.000 1.288 86 Y HN 0.020 nan 8.280 nan 0.000 0.537 87 D N 0.714 121.175 120.400 0.102 0.000 2.704 87 D HA -0.138 4.502 4.640 0.000 0.000 0.232 87 D C -0.358 175.975 176.300 0.056 0.000 1.183 87 D CA 1.046 55.079 54.000 0.054 0.000 0.647 87 D CB -1.150 39.665 40.800 0.024 0.000 1.013 87 D HN 0.250 nan 8.370 nan 0.000 0.415 88 V N -3.128 116.826 119.914 0.067 0.000 2.994 88 V HA 0.618 4.738 4.120 0.000 0.000 0.318 88 V C 0.579 176.678 176.094 0.008 0.000 1.085 88 V CA -1.164 61.160 62.300 0.040 0.000 0.998 88 V CB 2.094 33.945 31.823 0.047 0.000 1.063 88 V HN 0.040 nan 8.190 nan 0.000 0.447 89 N N 1.003 119.702 118.700 -0.001 0.000 2.483 89 N HA 0.594 5.334 4.740 0.000 0.000 0.269 89 N C -0.389 175.113 175.510 -0.012 0.000 1.209 89 N CA -0.042 52.995 53.050 -0.022 0.000 0.969 89 N CB 1.860 40.342 38.487 -0.009 0.000 1.173 89 N HN 1.040 nan 8.380 nan 0.000 0.475 90 V N -2.342 117.554 119.914 -0.031 0.000 2.925 90 V HA 0.751 4.871 4.120 0.000 0.000 0.311 90 V C -0.695 175.438 176.094 0.064 0.000 1.104 90 V CA -0.841 61.470 62.300 0.019 0.000 0.954 90 V CB 1.855 33.702 31.823 0.040 0.000 1.022 90 V HN 0.274 nan 8.190 nan 0.000 0.427 91 V N 2.538 122.507 119.914 0.093 0.000 2.524 91 V HA 0.863 4.983 4.120 0.000 0.000 0.297 91 V C 0.539 176.683 176.094 0.083 0.000 1.035 91 V CA 0.209 62.582 62.300 0.120 0.000 0.867 91 V CB 1.447 33.360 31.823 0.150 0.000 1.004 91 V HN 1.377 nan 8.190 nan 0.000 0.426 92 G N 4.516 113.383 108.800 0.113 0.000 2.461 92 G HA2 0.780 4.740 3.960 0.000 0.000 0.323 92 G HA3 0.780 4.740 3.960 0.000 0.000 0.323 92 G C -1.131 173.789 174.900 0.033 0.000 1.229 92 G CA -0.654 44.482 45.100 0.060 0.000 0.941 92 G HN 0.589 nan 8.290 nan 0.000 0.477 93 L N 1.172 122.394 121.223 -0.002 0.000 2.329 93 L HA 0.825 5.165 4.340 0.000 0.000 0.279 93 L C 0.102 176.971 176.870 -0.001 0.000 1.014 93 L CA -0.803 54.043 54.840 0.010 0.000 0.814 93 L CB 2.404 44.466 42.059 0.006 0.000 1.257 93 L HN 0.576 nan 8.230 nan 0.000 0.424 94 T N 1.299 115.842 114.554 -0.018 0.000 2.942 94 T HA 0.409 4.759 4.350 0.000 0.000 0.327 94 T C -0.306 174.358 174.700 -0.060 0.000 1.360 94 T CA -0.389 61.673 62.100 -0.064 0.000 1.055 94 T CB 1.373 70.159 68.868 -0.135 0.000 1.261 94 T HN 0.350 nan 8.240 nan 0.000 0.485 95 L N 3.002 124.178 121.223 -0.078 0.000 2.592 95 L HA 0.414 4.755 4.340 0.000 0.000 0.227 95 L C 1.212 178.035 176.870 -0.077 0.000 1.127 95 L CA 0.524 55.325 54.840 -0.065 0.000 0.884 95 L CB 0.228 42.252 42.059 -0.057 0.000 1.065 95 L HN 0.636 nan 8.230 nan 0.000 0.457 96 S N -0.568 115.061 115.700 -0.117 0.000 2.422 96 S HA 0.189 4.660 4.470 0.000 0.000 0.308 96 S C 1.163 175.721 174.600 -0.070 0.000 1.097 96 S CA -0.496 57.639 58.200 -0.109 0.000 1.099 96 S CB 0.669 63.740 63.200 -0.214 0.000 0.976 96 S HN 0.340 nan 8.310 nan 0.000 0.471 97 E N 3.616 123.806 120.200 -0.015 0.000 2.204 97 E HA -0.197 4.154 4.350 0.000 0.000 0.195 97 E C 1.573 178.194 176.600 0.035 0.000 0.990 97 E CA 1.146 57.553 56.400 0.011 0.000 0.821 97 E CB -0.086 29.633 29.700 0.032 0.000 0.750 97 E HN 0.815 nan 8.360 nan 0.000 0.477 98 N N 1.026 119.761 118.700 0.059 0.000 2.106 98 N HA -0.189 4.551 4.740 0.000 0.000 0.188 98 N C 1.786 177.378 175.510 0.138 0.000 1.029 98 N CA 1.330 54.458 53.050 0.131 0.000 0.848 98 N CB 0.119 38.733 38.487 0.212 0.000 1.007 98 N HN 0.106 nan 8.380 nan 0.000 0.423 99 Q N -0.328 119.449 119.800 -0.038 0.000 2.084 99 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 99 Q C 2.185 178.159 176.000 -0.044 0.000 0.978 99 Q CA 1.528 57.215 55.803 -0.194 0.000 0.844 99 Q CB -0.266 28.102 28.738 -0.617 0.000 0.898 99 Q HN 0.527 nan 8.270 nan 0.000 0.426 100 A N 1.005 123.793 122.820 -0.053 0.000 1.892 100 A HA -0.182 4.138 4.320 0.000 0.000 0.218 100 A C 2.286 179.870 177.584 0.000 0.000 1.188 100 A CA 1.895 53.914 52.037 -0.030 0.000 0.631 100 A CB -1.302 17.689 19.000 -0.014 0.000 0.822 100 A HN 0.503 nan 8.150 nan 0.000 0.447 101 G N -2.068 106.757 108.800 0.041 0.000 2.403 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 101 G C 1.604 176.537 174.900 0.056 0.000 1.154 101 G CA 1.122 46.250 45.100 0.048 0.000 0.784 101 G HN 0.723 nan 8.290 nan 0.000 0.538 102 H N 0.446 119.537 119.070 0.035 0.000 2.389 102 H HA 0.017 4.573 4.556 0.000 0.000 0.299 102 H C 2.495 177.801 175.328 -0.037 0.000 1.081 102 H CA 1.441 57.523 56.048 0.056 0.000 1.345 102 H CB 0.050 29.948 29.762 0.226 0.000 1.393 102 H HN 0.172 nan 8.280 nan 0.000 0.520 103 V N 1.191 121.114 119.914 0.015 0.000 2.453 103 V HA -0.204 3.917 4.120 0.000 0.000 0.247 103 V C 2.690 178.481 176.094 -0.506 0.000 1.048 103 V CA 1.817 63.941 62.300 -0.295 0.000 1.049 103 V CB -0.508 31.103 31.823 -0.353 0.000 0.672 103 V HN 0.309 nan 8.190 nan 0.000 0.457 104 Q N 1.601 121.260 119.800 -0.236 0.000 1.975 104 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 104 Q C 2.274 178.246 176.000 -0.047 0.000 0.990 104 Q CA 2.649 58.396 55.803 -0.093 0.000 0.845 104 Q CB -0.524 28.208 28.738 -0.010 0.000 0.913 104 Q HN 0.714 nan 8.270 nan 0.000 0.420 105 K N -0.281 120.073 120.400 -0.076 0.000 2.103 105 K HA -0.220 4.100 4.320 0.000 0.000 0.207 105 K C 2.141 178.699 176.600 -0.070 0.000 1.048 105 K CA 1.805 58.054 56.287 -0.063 0.000 0.930 105 K CB -0.488 31.956 32.500 -0.095 0.000 0.716 105 K HN 0.415 nan 8.250 nan 0.000 0.444 106 M N 0.306 119.808 119.600 -0.164 0.000 2.117 106 M HA -0.120 4.360 4.480 0.000 0.000 0.262 106 M C 1.728 178.096 176.300 0.114 0.000 1.065 106 M CA 1.694 56.932 55.300 -0.104 0.000 1.114 106 M CB -0.128 32.359 32.600 -0.188 0.000 1.361 106 M HN 0.257 nan 8.290 nan 0.000 0.408 107 F N 0.370 120.316 119.950 -0.008 0.000 2.186 107 F HA -0.225 4.302 4.527 0.000 0.000 0.299 107 F C 1.760 177.561 175.800 0.003 0.000 1.090 107 F CA 0.293 58.298 58.000 0.008 0.000 1.307 107 F CB -0.257 38.753 39.000 0.018 0.000 1.019 107 F HN 0.208 nan 8.300 nan 0.000 0.489 108 D N -0.026 120.487 120.400 0.189 0.000 2.392 108 D HA -0.108 4.532 4.640 0.000 0.000 0.228 108 D C 1.084 177.423 176.300 0.065 0.000 1.003 108 D CA 0.921 54.981 54.000 0.100 0.000 0.917 108 D CB -0.117 40.723 40.800 0.067 0.000 0.890 108 D HN 0.481 nan 8.370 nan 0.000 0.532 109 Q N -0.604 119.238 119.800 0.070 0.000 2.135 109 Q HA 0.261 4.601 4.340 0.000 0.000 0.222 109 Q C 0.191 176.221 176.000 0.050 0.000 0.808 109 Q CA -0.168 55.662 55.803 0.045 0.000 1.049 109 Q CB 1.128 29.882 28.738 0.027 0.000 1.168 109 Q HN 0.171 nan 8.270 nan 0.000 0.483 110 M N 0.615 120.254 119.600 0.064 0.000 2.444 110 M HA 0.196 4.676 4.480 0.000 0.000 0.319 110 M C -0.205 176.109 176.300 0.024 0.000 1.183 110 M CA -0.329 55.002 55.300 0.052 0.000 1.032 110 M CB 1.149 33.790 32.600 0.069 0.000 1.569 110 M HN -0.105 nan 8.290 nan 0.000 0.468 111 D N 2.633 123.043 120.400 0.016 0.000 2.518 111 D HA 0.255 4.895 4.640 0.000 0.000 0.230 111 D C -1.423 174.874 176.300 -0.004 0.000 1.138 111 D CA 0.165 54.169 54.000 0.006 0.000 0.964 111 D CB 0.318 41.123 40.800 0.007 0.000 1.011 111 D HN 0.737 nan 8.370 nan 0.000 0.517 112 T N 0.072 114.617 114.554 -0.014 0.000 2.830 112 T HA 0.402 4.752 4.350 0.000 0.000 0.322 112 T C -2.372 172.309 174.700 -0.032 0.000 1.501 112 T CA -0.842 61.243 62.100 -0.025 0.000 1.036 112 T CB 1.562 70.408 68.868 -0.037 0.000 1.379 112 T HN 0.026 nan 8.240 nan 0.000 0.493 113 P HA 0.313 nan 4.420 nan 0.000 0.274 113 P C -0.373 176.904 177.300 -0.039 0.000 1.352 113 P CA -0.406 62.677 63.100 -0.029 0.000 0.947 113 P CB 0.490 32.179 31.700 -0.018 0.000 1.437 114 R N 1.335 121.802 120.500 -0.055 0.000 2.441 114 R HA 0.286 4.626 4.340 0.000 0.000 0.284 114 R C 0.649 176.890 176.300 -0.098 0.000 1.070 114 R CA -0.180 55.881 56.100 -0.065 0.000 1.047 114 R CB 0.573 30.834 30.300 -0.065 0.000 1.016 114 R HN 0.167 nan 8.270 nan 0.000 0.477 115 S N 3.098 118.752 115.700 -0.076 0.000 2.488 115 S HA 0.229 4.700 4.470 0.000 0.000 0.278 115 S C 0.129 174.644 174.600 -0.142 0.000 1.259 115 S CA -0.689 57.463 58.200 -0.081 0.000 1.061 115 S CB 0.331 63.511 63.200 -0.033 0.000 0.910 115 S HN 0.603 nan 8.310 nan 0.000 0.491 116 R N 2.883 123.247 120.500 -0.227 0.000 2.468 116 R HA 0.564 4.904 4.340 0.000 0.000 0.302 116 R C -0.675 175.553 176.300 -0.121 0.000 1.041 116 R CA -0.920 54.915 56.100 -0.441 0.000 0.899 116 R CB 1.111 30.670 30.300 -1.235 0.000 1.167 116 R HN 0.856 nan 8.270 nan 0.000 0.483 117 R N 0.762 121.346 120.500 0.141 0.000 2.795 117 R HA 0.687 5.027 4.340 0.000 0.000 0.275 117 R C -1.207 175.279 176.300 0.309 0.000 0.981 117 R CA -1.102 55.157 56.100 0.265 0.000 0.917 117 R CB 2.057 32.444 30.300 0.146 0.000 1.202 117 R HN 0.242 nan 8.270 nan 0.000 0.469 118 V N 2.453 122.504 119.914 0.228 0.000 2.540 118 V HA 0.468 4.588 4.120 0.000 0.000 0.302 118 V C -0.292 175.860 176.094 0.096 0.000 1.035 118 V CA -0.908 61.470 62.300 0.130 0.000 0.873 118 V CB 1.616 33.463 31.823 0.039 0.000 0.992 118 V HN 0.563 nan 8.190 nan 0.000 0.428 119 L N 4.634 125.908 121.223 0.085 0.000 2.322 119 L HA 0.501 4.842 4.340 0.000 0.000 0.281 119 L C -0.314 176.584 176.870 0.048 0.000 1.014 119 L CA -0.719 54.171 54.840 0.082 0.000 0.815 119 L CB 1.937 44.074 42.059 0.131 0.000 1.247 119 L HN 0.517 nan 8.230 nan 0.000 0.421 120 L N 4.587 125.830 121.223 0.034 0.000 2.480 120 L HA 0.281 4.621 4.340 0.000 0.000 0.243 120 L C 0.101 176.977 176.870 0.010 0.000 1.315 120 L CA 0.511 55.357 54.840 0.011 0.000 1.231 120 L CB -0.862 41.201 42.059 0.006 0.000 1.444 120 L HN 0.743 nan 8.230 nan 0.000 0.409 121 E N -0.238 119.972 120.200 0.018 0.000 2.445 121 E HA 0.680 5.030 4.350 0.000 0.000 0.279 121 E C -0.621 175.976 176.600 -0.005 0.000 1.018 121 E CA -1.091 55.313 56.400 0.006 0.000 0.816 121 E CB 0.563 30.284 29.700 0.034 0.000 1.356 121 E HN 0.175 nan 8.360 nan 0.000 0.462 122 G N 0.059 108.816 108.800 -0.070 0.000 2.528 122 G HA2 0.171 4.132 3.960 0.000 0.000 0.289 122 G HA3 0.171 4.132 3.960 0.000 0.000 0.289 122 G C 0.496 175.324 174.900 -0.120 0.000 1.192 122 G CA -0.517 44.483 45.100 -0.167 0.000 0.921 122 G HN 0.780 nan 8.290 nan 0.000 0.512 123 W N -0.179 121.099 121.300 -0.037 0.000 2.525 123 W HA -0.003 4.657 4.660 0.000 0.000 0.259 123 W C 1.089 177.614 176.519 0.009 0.000 1.253 123 W CA 0.638 57.969 57.345 -0.023 0.000 1.262 123 W CB -0.337 29.093 29.460 -0.051 0.000 1.122 123 W HN 0.701 nan 8.180 nan 0.000 0.607 124 E N 1.615 121.427 120.200 -0.646 0.000 2.085 124 E HA -0.169 4.182 4.350 0.000 0.000 0.194 124 E C 1.486 178.051 176.600 -0.059 0.000 0.994 124 E CA 1.371 57.472 56.400 -0.498 0.000 0.801 124 E CB -0.254 29.073 29.700 -0.621 0.000 0.743 124 E HN 0.300 nan 8.360 nan 0.000 0.453 125 K N 0.219 120.600 120.400 -0.033 0.000 2.446 125 K HA 0.099 4.420 4.320 0.000 0.000 0.203 125 K C -0.273 176.393 176.600 0.111 0.000 1.027 125 K CA -0.402 55.905 56.287 0.034 0.000 1.166 125 K CB 0.179 32.677 32.500 -0.004 0.000 0.869 125 K HN -0.025 nan 8.250 nan 0.000 0.504 126 F N 2.375 122.339 119.950 0.023 0.000 2.456 126 F HA 0.073 4.600 4.527 0.000 0.000 0.358 126 F C 0.183 176.002 175.800 0.033 0.000 1.095 126 F CA -0.500 57.526 58.000 0.043 0.000 1.216 126 F CB 0.639 39.690 39.000 0.084 0.000 1.125 126 F HN -0.053 nan 8.300 nan 0.000 0.549 127 D N 5.919 125.994 120.400 -0.541 0.000 2.468 127 D HA 0.169 4.809 4.640 0.000 0.000 0.272 127 D C -1.269 174.709 176.300 -0.537 0.000 1.221 127 D CA 0.037 53.811 54.000 -0.377 0.000 0.860 127 D CB 0.237 40.926 40.800 -0.185 0.000 1.190 127 D HN 0.807 nan 8.370 nan 0.000 0.509 128 E N 1.876 121.666 120.200 -0.684 0.000 2.388 128 E HA 0.397 4.747 4.350 0.000 0.000 0.280 128 E C -3.014 173.501 176.600 -0.142 0.000 1.019 128 E CA -1.481 54.650 56.400 -0.449 0.000 0.806 128 E CB 2.472 31.825 29.700 -0.578 0.000 1.246 128 E HN 0.004 nan 8.360 nan 0.000 0.443 129 P HA 0.305 nan 4.420 nan 0.000 0.292 129 P C -0.743 176.602 177.300 0.076 0.000 1.283 129 P CA -0.418 62.699 63.100 0.027 0.000 0.835 129 P CB 1.499 33.193 31.700 -0.010 0.000 1.017 130 V N -0.739 119.230 119.914 0.092 0.000 3.182 130 V HA 0.467 4.588 4.120 0.000 0.000 0.308 130 V C 0.374 176.493 176.094 0.042 0.000 1.240 130 V CA -0.592 61.758 62.300 0.083 0.000 1.063 130 V CB 2.028 33.923 31.823 0.120 0.000 1.076 130 V HN 0.348 nan 8.190 nan 0.000 0.446 131 D N 0.025 120.442 120.400 0.029 0.000 2.262 131 D HA 0.177 4.817 4.640 0.000 0.000 0.212 131 D C 0.337 176.643 176.300 0.011 0.000 0.964 131 D CA 0.810 54.818 54.000 0.014 0.000 0.875 131 D CB 0.432 41.239 40.800 0.012 0.000 0.996 131 D HN 0.408 nan 8.370 nan 0.000 0.497 132 R N 0.142 120.647 120.500 0.008 0.000 2.740 132 R HA 0.587 4.927 4.340 0.000 0.000 0.273 132 R C -0.697 175.596 176.300 -0.011 0.000 0.998 132 R CA -0.591 55.507 56.100 -0.003 0.000 0.900 132 R CB 2.249 32.535 30.300 -0.024 0.000 1.223 132 R HN -0.075 nan 8.270 nan 0.000 0.466 133 I N 0.847 121.406 120.570 -0.019 0.000 2.608 133 I HA 0.478 4.648 4.170 0.000 0.000 0.295 133 I C -0.586 175.505 176.117 -0.044 0.000 1.049 133 I CA -1.193 60.085 61.300 -0.036 0.000 1.063 133 I CB 2.506 40.480 38.000 -0.044 0.000 1.248 133 I HN 0.103 nan 8.210 nan 0.000 0.424 134 V N 4.562 124.451 119.914 -0.042 0.000 2.709 134 V HA 0.641 4.761 4.120 0.000 0.000 0.308 134 V C -1.028 175.055 176.094 -0.019 0.000 1.062 134 V CA -0.056 62.219 62.300 -0.041 0.000 0.901 134 V CB 2.237 34.026 31.823 -0.056 0.000 1.003 134 V HN 0.748 nan 8.190 nan 0.000 0.425 135 S N 6.785 122.477 115.700 -0.013 0.000 2.776 135 S HA 0.660 5.131 4.470 0.000 0.000 0.284 135 S C -1.201 173.379 174.600 -0.033 0.000 1.160 135 S CA -0.463 57.740 58.200 0.005 0.000 1.051 135 S CB 0.745 63.987 63.200 0.070 0.000 1.037 135 S HN 0.610 nan 8.310 nan 0.000 0.485 136 I N 3.953 124.481 120.570 -0.071 0.000 2.411 136 I HA 0.459 4.629 4.170 0.000 0.000 0.284 136 I C 1.067 177.122 176.117 -0.103 0.000 1.012 136 I CA -0.417 60.780 61.300 -0.172 0.000 1.119 136 I CB 1.476 39.286 38.000 -0.317 0.000 1.261 136 I HN 0.956 nan 8.210 nan 0.000 0.448 137 G N 4.330 113.139 108.800 0.015 0.000 2.179 137 G HA2 -0.292 3.669 3.960 0.000 0.000 0.257 137 G HA3 -0.292 3.669 3.960 0.000 0.000 0.257 137 G C 0.663 175.593 174.900 0.051 0.000 1.010 137 G CA 0.579 45.716 45.100 0.061 0.000 0.736 137 G HN 0.795 nan 8.290 nan 0.000 0.513 138 A N -1.089 121.695 122.820 -0.060 0.000 2.013 138 A HA 0.594 4.914 4.320 0.000 0.000 0.204 138 A C 1.693 178.880 177.584 -0.663 0.000 1.262 138 A CA 1.279 53.234 52.037 -0.137 0.000 0.800 138 A CB -0.157 18.797 19.000 -0.078 0.000 0.909 138 A HN 0.904 nan 8.150 nan 0.000 0.472 139 F N 1.945 121.282 119.950 -1.022 0.000 2.147 139 F HA -0.258 4.270 4.527 0.000 0.000 0.301 139 F C 1.936 177.240 175.800 -0.826 0.000 1.084 139 F CA 2.363 59.538 58.000 -1.375 0.000 1.268 139 F CB -0.107 38.424 39.000 -0.782 0.000 1.009 139 F HN 0.322 nan 8.300 nan 0.000 0.486 140 E N -1.260 118.657 120.200 -0.471 0.000 2.265 140 E HA -0.208 4.143 4.350 0.000 0.000 0.196 140 E C 1.915 178.181 176.600 -0.557 0.000 0.996 140 E CA 1.343 57.373 56.400 -0.616 0.000 0.832 140 E CB -0.400 28.606 29.700 -1.158 0.000 0.756 140 E HN 0.554 nan 8.360 nan 0.000 0.491 141 H N -1.079 117.814 119.070 -0.296 0.000 2.512 141 H HA 0.055 4.611 4.556 0.000 0.000 0.279 141 H C 1.623 177.056 175.328 0.175 0.000 0.999 141 H CA 0.598 56.665 56.048 0.032 0.000 1.283 141 H CB 0.009 29.850 29.762 0.131 0.000 1.421 141 H HN 0.278 nan 8.280 nan 0.000 0.554 142 F N 1.218 121.193 119.950 0.042 0.000 2.026 142 F HA -0.009 4.519 4.527 0.000 0.000 0.296 142 F C 1.457 177.293 175.800 0.059 0.000 1.133 142 F CA 0.563 58.596 58.000 0.055 0.000 1.188 142 F CB 0.049 38.965 39.000 -0.140 0.000 0.968 142 F HN 0.241 nan 8.300 nan 0.000 0.476 143 G N -0.986 107.945 108.800 0.218 0.000 3.069 143 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 143 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 143 G C -0.193 174.506 174.900 -0.336 0.000 1.161 143 G CA -0.179 44.950 45.100 0.048 0.000 0.804 143 G HN 0.445 nan 8.290 nan 0.000 0.608 144 H N 0.839 119.328 119.070 -0.967 0.000 2.394 144 H HA -0.165 4.392 4.556 0.000 0.000 0.297 144 H C 2.572 177.379 175.328 -0.870 0.000 1.113 144 H CA 2.960 58.005 56.048 -1.672 0.000 1.277 144 H CB 0.157 28.869 29.762 -1.750 0.000 1.370 144 H HN 0.682 nan 8.280 nan 0.000 0.506 145 Q N -0.340 119.153 119.800 -0.512 0.000 2.297 145 Q HA -0.118 4.222 4.340 0.000 0.000 0.208 145 Q C 1.476 177.422 176.000 -0.089 0.000 0.981 145 Q CA 1.310 56.942 55.803 -0.284 0.000 0.876 145 Q CB 0.077 28.729 28.738 -0.144 0.000 0.921 145 Q HN 0.523 nan 8.270 nan 0.000 0.446 146 R N -0.990 119.527 120.500 0.029 0.000 2.468 146 R HA 0.144 4.484 4.340 0.000 0.000 0.280 146 R C 1.050 177.663 176.300 0.521 0.000 0.963 146 R CA -0.158 56.147 56.100 0.342 0.000 1.083 146 R CB 0.368 30.946 30.300 0.463 0.000 1.200 146 R HN 0.381 nan 8.270 nan 0.000 0.541 147 Y N -0.162 120.209 120.300 0.119 0.000 2.089 147 Y HA -0.330 4.221 4.550 0.000 0.000 0.282 147 Y C 2.622 178.887 175.900 0.609 0.000 1.139 147 Y CA 1.254 59.492 58.100 0.230 0.000 1.123 147 Y CB -0.169 38.141 38.460 -0.249 0.000 0.980 147 Y HN 0.224 nan 8.280 nan 0.000 0.493 148 H N -0.787 118.738 119.070 0.758 0.000 2.387 148 H HA -0.238 4.319 4.556 0.000 0.000 0.299 148 H C 2.091 177.727 175.328 0.514 0.000 1.099 148 H CA 2.278 58.716 56.048 0.651 0.000 1.315 148 H CB -0.360 29.648 29.762 0.409 0.000 1.380 148 H HN 0.294 nan 8.280 nan 0.000 0.513 149 H N -0.848 118.438 119.070 0.361 0.000 2.389 149 H HA -0.116 4.441 4.556 0.000 0.000 0.299 149 H C 1.955 177.436 175.328 0.254 0.000 1.081 149 H CA 1.710 57.936 56.048 0.298 0.000 1.345 149 H CB -0.718 29.287 29.762 0.405 0.000 1.393 149 H HN 0.415 nan 8.280 nan 0.000 0.520 150 F N 0.046 119.923 119.950 -0.121 0.000 2.051 150 F HA -0.151 4.376 4.527 0.000 0.000 0.296 150 F C 1.845 177.351 175.800 -0.490 0.000 1.122 150 F CA 1.586 59.031 58.000 -0.925 0.000 1.201 150 F CB -0.996 37.340 39.000 -1.107 0.000 0.978 150 F HN 0.137 nan 8.300 nan 0.000 0.472 151 F N 0.979 120.802 119.950 -0.212 0.000 2.126 151 F HA -0.189 4.338 4.527 0.000 0.000 0.299 151 F C 2.628 178.360 175.800 -0.114 0.000 1.096 151 F CA 1.838 59.758 58.000 -0.134 0.000 1.255 151 F CB -0.999 38.081 39.000 0.135 0.000 0.997 151 F HN 0.133 nan 8.300 nan 0.000 0.479 152 E N 0.370 120.572 120.200 0.003 0.000 2.160 152 E HA -0.180 4.170 4.350 0.000 0.000 0.195 152 E C 2.183 178.746 176.600 -0.062 0.000 0.991 152 E CA 1.281 57.637 56.400 -0.073 0.000 0.810 152 E CB -0.059 29.549 29.700 -0.153 0.000 0.742 152 E HN 0.230 nan 8.360 nan 0.000 0.466 153 V N 0.723 120.536 119.914 -0.169 0.000 2.255 153 V HA -0.236 3.884 4.120 0.000 0.000 0.243 153 V C 2.654 178.665 176.094 -0.139 0.000 1.038 153 V CA 2.208 64.419 62.300 -0.148 0.000 1.008 153 V CB -0.726 30.995 31.823 -0.170 0.000 0.645 153 V HN 0.577 nan 8.190 nan 0.000 0.449 154 T N -2.271 112.097 114.554 -0.309 0.000 2.951 154 T HA -0.240 4.110 4.350 0.000 0.000 0.268 154 T C 1.755 176.466 174.700 0.018 0.000 1.073 154 T CA 1.685 63.671 62.100 -0.189 0.000 1.134 154 T CB -0.575 68.039 68.868 -0.424 0.000 0.884 154 T HN 0.598 nan 8.240 nan 0.000 0.479 155 H N 2.377 121.383 119.070 -0.108 0.000 2.521 155 H HA 0.103 4.659 4.556 0.000 0.000 0.286 155 H C 2.185 177.344 175.328 -0.281 0.000 1.034 155 H CA 1.316 57.096 56.048 -0.446 0.000 1.278 155 H CB 0.016 29.379 29.762 -0.666 0.000 1.386 155 H HN 0.604 nan 8.280 nan 0.000 0.567 156 R N -0.933 119.467 120.500 -0.166 0.000 2.397 156 R HA 0.094 4.434 4.340 0.000 0.000 0.241 156 R C 1.389 177.631 176.300 -0.097 0.000 0.914 156 R CA 0.826 56.834 56.100 -0.154 0.000 1.071 156 R CB -0.195 30.068 30.300 -0.061 0.000 1.116 156 R HN 0.265 nan 8.270 nan 0.000 0.524 157 T N -1.398 113.124 114.554 -0.054 0.000 3.065 157 T HA 0.269 4.619 4.350 0.000 0.000 0.252 157 T C 0.611 175.305 174.700 -0.010 0.000 1.099 157 T CA -0.211 61.898 62.100 0.015 0.000 1.063 157 T CB 0.047 68.994 68.868 0.132 0.000 0.948 157 T HN 0.077 nan 8.240 nan 0.000 0.506 158 L N 1.999 123.179 121.223 -0.071 0.000 2.325 158 L HA 0.495 4.835 4.340 0.000 0.000 0.279 158 L C -2.048 174.757 176.870 -0.108 0.000 1.054 158 L CA -2.635 52.165 54.840 -0.068 0.000 0.804 158 L CB 1.647 43.675 42.059 -0.052 0.000 1.200 158 L HN 0.006 nan 8.230 nan 0.000 0.436 159 P HA 0.150 nan 4.420 nan 0.000 0.333 159 P C 0.324 177.579 177.300 -0.075 0.000 1.343 159 P CA -0.229 62.832 63.100 -0.064 0.000 0.761 159 P CB 0.450 32.130 31.700 -0.033 0.000 1.701 160 A N 0.325 123.115 122.820 -0.050 0.000 1.841 160 A HA -0.119 4.201 4.320 0.000 0.000 0.214 160 A C 1.169 178.739 177.584 -0.023 0.000 1.195 160 A CA 2.148 54.161 52.037 -0.041 0.000 0.611 160 A CB -1.688 17.297 19.000 -0.025 0.000 0.835 160 A HN 0.630 nan 8.150 nan 0.000 0.443 161 D N -0.098 120.296 120.400 -0.009 0.000 2.889 161 D HA 0.351 4.992 4.640 0.000 0.000 0.243 161 D C 0.412 176.719 176.300 0.012 0.000 1.270 161 D CA 0.206 54.209 54.000 0.006 0.000 0.838 161 D CB -0.685 40.120 40.800 0.009 0.000 1.040 161 D HN 0.273 nan 8.370 nan 0.000 0.480 162 G N 0.100 108.905 108.800 0.008 0.000 2.420 162 G HA2 0.529 4.490 3.960 0.000 0.000 0.284 162 G HA3 0.529 4.490 3.960 0.000 0.000 0.284 162 G C -0.393 174.547 174.900 0.066 0.000 1.177 162 G CA -0.744 44.370 45.100 0.022 0.000 0.841 162 G HN 0.146 nan 8.290 nan 0.000 0.527 163 K N 0.241 120.678 120.400 0.061 0.000 2.477 163 K HA 0.571 4.891 4.320 0.000 0.000 0.255 163 K C -0.947 175.677 176.600 0.041 0.000 0.952 163 K CA -0.792 55.538 56.287 0.071 0.000 0.826 163 K CB 2.823 35.342 32.500 0.031 0.000 1.331 163 K HN 0.539 nan 8.250 nan 0.000 0.437 164 M N 3.141 122.744 119.600 0.004 0.000 2.263 164 M HA 0.343 4.823 4.480 0.000 0.000 0.295 164 M C -1.818 174.428 176.300 -0.089 0.000 1.028 164 M CA -0.917 54.347 55.300 -0.060 0.000 0.921 164 M CB 1.350 33.877 32.600 -0.120 0.000 1.601 164 M HN 0.450 nan 8.290 nan 0.000 0.440 165 L N 6.733 127.915 121.223 -0.068 0.000 2.264 165 L HA 0.497 4.838 4.340 0.000 0.000 0.287 165 L C -1.903 174.943 176.870 -0.041 0.000 1.039 165 L CA -0.543 54.265 54.840 -0.054 0.000 0.829 165 L CB 1.141 43.166 42.059 -0.057 0.000 1.211 165 L HN 0.873 nan 8.230 nan 0.000 0.427 166 L N 6.384 127.588 121.223 -0.032 0.000 2.265 166 L HA 0.409 4.749 4.340 0.000 0.000 0.289 166 L C -0.737 176.169 176.870 0.060 0.000 1.033 166 L CA -0.179 54.634 54.840 -0.046 0.000 0.814 166 L CB 0.979 42.925 42.059 -0.188 0.000 1.203 166 L HN 0.682 nan 8.230 nan 0.000 0.423 167 H N 3.466 122.485 119.070 -0.086 0.000 2.511 167 H HA 0.701 5.258 4.556 0.000 0.000 0.328 167 H C -0.980 174.291 175.328 -0.095 0.000 1.044 167 H CA -0.176 55.825 56.048 -0.078 0.000 1.212 167 H CB 1.229 30.937 29.762 -0.090 0.000 1.428 167 H HN 0.712 nan 8.280 nan 0.000 0.483 168 T N 4.470 118.980 114.554 -0.074 0.000 2.786 168 T HA 0.271 4.621 4.350 0.000 0.000 0.316 168 T C -0.687 173.954 174.700 -0.099 0.000 1.503 168 T CA -0.727 61.347 62.100 -0.043 0.000 1.019 168 T CB 0.897 69.735 68.868 -0.050 0.000 1.415 168 T HN 0.539 nan 8.240 nan 0.000 0.496 169 I N 2.357 122.889 120.570 -0.064 0.000 2.779 169 I HA 0.554 4.724 4.170 0.000 0.000 0.285 169 I C 0.195 176.341 176.117 0.049 0.000 1.134 169 I CA -0.162 61.145 61.300 0.012 0.000 1.398 169 I CB 1.299 39.348 38.000 0.081 0.000 1.404 169 I HN 0.401 nan 8.210 nan 0.000 0.587 170 V N 5.580 125.537 119.914 0.071 0.000 3.188 170 V HA 0.490 4.611 4.120 0.000 0.000 0.305 170 V C -1.141 174.961 176.094 0.014 0.000 1.232 170 V CA -0.768 61.577 62.300 0.074 0.000 1.043 170 V CB 2.580 34.490 31.823 0.144 0.000 1.068 170 V HN 0.691 nan 8.190 nan 0.000 0.439 171 R N 4.136 124.640 120.500 0.007 0.000 2.275 171 R HA 0.475 4.815 4.340 0.000 0.000 0.326 171 R C -2.615 173.673 176.300 -0.021 0.000 0.973 171 R CA -1.722 54.354 56.100 -0.041 0.000 0.854 171 R CB 1.658 31.904 30.300 -0.091 0.000 1.156 171 R HN 0.526 nan 8.270 nan 0.000 0.487 172 P HA 0.066 nan 4.420 nan 0.000 0.270 172 P C -0.611 176.656 177.300 -0.055 0.000 1.227 172 P CA -0.025 63.075 63.100 0.000 0.000 0.788 172 P CB 0.757 32.473 31.700 0.026 0.000 0.926 173 T N -0.301 114.199 114.554 -0.090 0.000 2.942 173 T HA 0.345 4.696 4.350 0.000 0.000 0.327 173 T C -0.003 174.617 174.700 -0.132 0.000 1.360 173 T CA -0.473 61.472 62.100 -0.259 0.000 1.055 173 T CB 0.559 69.087 68.868 -0.566 0.000 1.261 173 T HN 0.387 nan 8.240 nan 0.000 0.485 174 F N -0.843 119.126 119.950 0.031 0.000 2.993 174 F HA -0.291 4.236 4.527 0.000 0.000 0.323 174 F C 0.826 176.639 175.800 0.021 0.000 0.708 174 F CA 1.199 59.212 58.000 0.023 0.000 1.007 174 F CB -0.670 38.339 39.000 0.014 0.000 1.432 174 F HN 0.416 nan 8.300 nan 0.000 0.336 189 V N -0.001 119.954 119.914 0.068 0.000 0.434 189 V HA -0.400 3.720 4.120 0.000 0.000 0.080 189 V C 1.660 177.929 176.094 0.291 0.000 2.785 189 V CA 2.395 64.769 62.300 0.122 0.000 3.814 189 V CB -1.157 30.718 31.823 0.087 0.000 1.119 189 V HN 0.963 nan 8.190 nan 0.000 1.150 190 H N -3.092 116.054 119.070 0.128 0.000 2.551 190 H HA 0.075 4.632 4.556 0.000 0.000 0.266 190 H C 1.669 177.138 175.328 0.235 0.000 0.964 190 H CA 1.265 57.396 56.048 0.139 0.000 1.180 190 H CB 0.312 30.136 29.762 0.103 0.000 1.408 190 H HN 0.610 nan 8.280 nan 0.000 0.563 191 F N -0.121 119.975 119.950 0.244 0.000 2.577 191 F HA 0.031 4.559 4.527 0.000 0.000 0.276 191 F C 2.203 178.174 175.800 0.286 0.000 1.032 191 F CA 0.426 58.604 58.000 0.297 0.000 1.297 191 F CB 0.105 39.227 39.000 0.203 0.000 1.061 191 F HN -0.192 nan 8.300 nan 0.000 0.680 192 T N 0.770 115.495 114.554 0.286 0.000 2.720 192 T HA -0.226 4.125 4.350 0.000 0.000 0.268 192 T C 1.862 176.583 174.700 0.034 0.000 1.037 192 T CA 1.984 64.154 62.100 0.117 0.000 1.144 192 T CB -0.237 68.655 68.868 0.040 0.000 0.864 192 T HN -0.015 nan 8.240 nan 0.000 0.444 193 K N 0.988 121.438 120.400 0.084 0.000 2.057 193 K HA -0.020 4.300 4.320 0.000 0.000 0.206 193 K C 1.844 178.475 176.600 0.051 0.000 1.050 193 K CA 1.047 57.374 56.287 0.066 0.000 0.935 193 K CB -0.787 31.777 32.500 0.107 0.000 0.715 193 K HN 0.320 nan 8.250 nan 0.000 0.439 194 F N 1.052 120.951 119.950 -0.084 0.000 2.095 194 F HA -0.121 4.406 4.527 0.000 0.000 0.298 194 F C 1.647 177.324 175.800 -0.206 0.000 1.104 194 F CA 1.639 59.539 58.000 -0.166 0.000 1.232 194 F CB -0.407 38.431 39.000 -0.270 0.000 0.987 194 F HN 0.019 nan 8.300 nan 0.000 0.475 195 I N 0.189 120.417 120.570 -0.571 0.000 2.179 195 I HA -0.313 3.857 4.170 0.000 0.000 0.242 195 I C 2.335 178.311 176.117 -0.234 0.000 1.088 195 I CA 1.423 62.423 61.300 -0.500 0.000 1.357 195 I CB -0.618 37.334 38.000 -0.080 0.000 1.051 195 I HN 0.177 nan 8.210 nan 0.000 0.409 196 L N 0.314 121.483 121.223 -0.091 0.000 2.376 196 L HA -0.041 4.299 4.340 0.000 0.000 0.219 196 L C 2.197 179.054 176.870 -0.021 0.000 1.133 196 L CA 0.637 55.474 54.840 -0.004 0.000 0.816 196 L CB -0.401 41.656 42.059 -0.003 0.000 0.933 196 L HN 0.223 nan 8.230 nan 0.000 0.449 197 A N -1.211 121.561 122.820 -0.081 0.000 2.390 197 A HA 0.155 4.475 4.320 0.000 0.000 0.232 197 A C 1.491 179.016 177.584 -0.099 0.000 1.233 197 A CA 0.080 52.089 52.037 -0.045 0.000 0.907 197 A CB 0.244 19.248 19.000 0.007 0.000 0.967 197 A HN 0.353 nan 8.150 nan 0.000 0.512 198 E N -1.424 118.623 120.200 -0.255 0.000 2.641 198 E HA 0.176 4.526 4.350 0.000 0.000 0.201 198 E C 0.673 177.019 176.600 -0.423 0.000 0.921 198 E CA 0.042 56.260 56.400 -0.304 0.000 1.551 198 E CB 0.550 30.038 29.700 -0.352 0.000 1.640 198 E HN 0.376 nan 8.360 nan 0.000 0.906 199 I N -0.398 119.829 120.570 -0.571 0.000 3.883 199 I HA 0.165 4.336 4.170 0.000 0.000 0.305 199 I C 0.238 175.909 176.117 -0.744 0.000 1.247 199 I CA 0.831 61.671 61.300 -0.767 0.000 1.350 199 I CB 0.168 37.475 38.000 -1.154 0.000 1.194 199 I HN -0.038 nan 8.210 nan 0.000 0.441 200 F N 4.012 123.816 119.950 -0.244 0.000 2.584 200 F HA 0.332 4.859 4.527 0.000 0.000 0.328 200 F C -2.203 173.552 175.800 -0.074 0.000 1.407 200 F CA -1.893 55.979 58.000 -0.214 0.000 1.145 200 F CB 0.759 39.566 39.000 -0.322 0.000 1.440 200 F HN -0.162 nan 8.300 nan 0.000 0.580 201 P HA 0.035 nan 4.420 nan 0.000 0.260 201 P C 0.929 178.314 177.300 0.142 0.000 1.185 201 P CA 1.251 64.412 63.100 0.103 0.000 0.763 201 P CB 1.039 32.785 31.700 0.076 0.000 0.776 202 G N 2.415 111.287 108.800 0.119 0.000 2.189 202 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 202 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 202 G C 0.581 175.577 174.900 0.160 0.000 0.975 202 G CA 0.116 45.291 45.100 0.126 0.000 0.644 202 G HN 0.871 nan 8.290 nan 0.000 0.537 203 G N -1.715 107.185 108.800 0.167 0.000 2.508 203 G HA2 0.482 4.442 3.960 0.000 0.000 0.278 203 G HA3 0.482 4.442 3.960 0.000 0.000 0.278 203 G C -0.324 174.697 174.900 0.202 0.000 1.389 203 G CA 0.032 45.214 45.100 0.137 0.000 1.050 203 G HN 0.970 nan 8.290 nan 0.000 0.522 204 W N -0.868 120.341 121.300 -0.151 0.000 3.818 204 W HA 0.352 5.012 4.660 0.000 0.000 0.283 204 W C -2.114 174.331 176.519 -0.123 0.000 1.265 204 W CA -0.732 56.539 57.345 -0.122 0.000 1.226 204 W CB 0.669 30.055 29.460 -0.124 0.000 1.281 204 W HN 0.375 nan 8.180 nan 0.000 0.539 205 L N 7.627 128.502 121.223 -0.580 0.000 2.259 205 L HA 0.317 4.657 4.340 0.000 0.000 0.288 205 L C -1.594 175.196 176.870 -0.135 0.000 1.051 205 L CA -1.690 52.968 54.840 -0.303 0.000 0.824 205 L CB 1.033 42.897 42.059 -0.326 0.000 1.206 205 L HN 0.031 nan 8.230 nan 0.000 0.429 206 P HA 0.098 nan 4.420 nan 0.000 0.274 206 P C -0.573 176.858 177.300 0.219 0.000 1.237 206 P CA -0.381 62.988 63.100 0.448 0.000 0.793 206 P CB 1.378 33.440 31.700 0.603 0.000 0.977 207 S N 0.917 116.746 115.700 0.214 0.000 2.565 207 S HA 0.262 4.732 4.470 0.000 0.000 0.290 207 S C 1.656 176.345 174.600 0.148 0.000 1.150 207 S CA -0.812 57.456 58.200 0.114 0.000 1.058 207 S CB 0.315 63.548 63.200 0.055 0.000 1.032 207 S HN 0.260 nan 8.310 nan 0.000 0.510 208 I N 1.439 122.099 120.570 0.150 0.000 2.145 208 I HA -0.112 4.059 4.170 0.000 0.000 0.244 208 I C -0.700 175.588 176.117 0.285 0.000 1.075 208 I CA 1.397 62.854 61.300 0.262 0.000 1.332 208 I CB -2.961 35.177 38.000 0.230 0.000 1.033 208 I HN 0.514 nan 8.210 nan 0.000 0.410 209 P HA -0.096 nan 4.420 nan 0.000 0.215 209 P C 1.823 179.250 177.300 0.211 0.000 1.153 209 P CA 1.666 64.850 63.100 0.140 0.000 0.853 209 P CB -0.167 31.583 31.700 0.083 0.000 0.788 210 T N -0.560 114.128 114.554 0.223 0.000 2.684 210 T HA -0.132 4.218 4.350 0.000 0.000 0.267 210 T C 1.822 176.682 174.700 0.266 0.000 1.036 210 T CA 1.486 63.782 62.100 0.327 0.000 1.148 210 T CB -1.138 67.933 68.868 0.337 0.000 0.863 210 T HN -0.109 nan 8.240 nan 0.000 0.436 211 V N 0.920 120.878 119.914 0.072 0.000 2.295 211 V HA -0.224 3.897 4.120 0.000 0.000 0.246 211 V C 2.266 178.191 176.094 -0.282 0.000 1.049 211 V CA 1.922 64.079 62.300 -0.239 0.000 1.024 211 V CB -0.785 30.616 31.823 -0.703 0.000 0.648 211 V HN 0.530 nan 8.190 nan 0.000 0.447 212 H N -0.110 118.867 119.070 -0.155 0.000 2.319 212 H HA -0.173 4.383 4.556 0.000 0.000 0.299 212 H C 2.368 177.644 175.328 -0.086 0.000 1.092 212 H CA 2.055 58.047 56.048 -0.094 0.000 1.302 212 H CB -0.090 29.677 29.762 0.008 0.000 1.373 212 H HN 0.526 nan 8.280 nan 0.000 0.497 213 E N -0.124 120.151 120.200 0.125 0.000 2.017 213 E HA -0.220 4.130 4.350 0.000 0.000 0.193 213 E C 1.622 178.184 176.600 -0.064 0.000 0.997 213 E CA 1.250 57.682 56.400 0.054 0.000 0.804 213 E CB -0.142 29.625 29.700 0.111 0.000 0.757 213 E HN 0.483 nan 8.360 nan 0.000 0.448 214 Y N 0.149 120.338 120.300 -0.184 0.000 2.224 214 Y HA -0.123 4.427 4.550 0.000 0.000 0.289 214 Y C 2.303 177.827 175.900 -0.625 0.000 1.146 214 Y CA 1.201 59.130 58.100 -0.286 0.000 1.182 214 Y CB -0.538 37.797 38.460 -0.208 0.000 0.983 214 Y HN 0.187 nan 8.280 nan 0.000 0.524 215 A N -0.133 122.175 122.820 -0.853 0.000 1.968 215 A HA -0.149 4.171 4.320 0.000 0.000 0.217 215 A C 1.977 179.493 177.584 -0.115 0.000 1.169 215 A CA 1.578 53.228 52.037 -0.645 0.000 0.638 215 A CB -0.456 18.178 19.000 -0.610 0.000 0.812 215 A HN 0.504 nan 8.150 nan 0.000 0.446 216 E N -0.303 119.824 120.200 -0.122 0.000 2.285 216 E HA -0.063 4.287 4.350 0.000 0.000 0.194 216 E C 1.763 178.320 176.600 -0.072 0.000 0.997 216 E CA 0.646 57.018 56.400 -0.046 0.000 0.845 216 E CB -0.011 29.683 29.700 -0.011 0.000 0.782 216 E HN 0.545 nan 8.360 nan 0.000 0.491 217 K N 0.344 120.692 120.400 -0.086 0.000 2.217 217 K HA -0.037 4.283 4.320 0.000 0.000 0.202 217 K C 1.627 178.190 176.600 -0.063 0.000 1.051 217 K CA 0.746 56.998 56.287 -0.059 0.000 0.952 217 K CB 0.315 32.787 32.500 -0.047 0.000 0.736 217 K HN -0.004 nan 8.250 nan 0.000 0.453 218 V N 0.067 119.901 119.914 -0.133 0.000 3.623 218 V HA 0.090 4.211 4.120 0.000 0.000 0.271 218 V C 1.089 176.742 176.094 -0.734 0.000 1.248 218 V CA 0.849 62.968 62.300 -0.302 0.000 1.156 218 V CB -0.037 31.643 31.823 -0.239 0.000 0.870 218 V HN 0.585 nan 8.190 nan 0.000 0.453 219 G N -0.272 108.242 108.800 -0.476 0.000 2.131 219 G HA2 -0.253 3.707 3.960 0.000 0.000 0.223 219 G HA3 -0.253 3.707 3.960 0.000 0.000 0.223 219 G C -0.052 174.661 174.900 -0.312 0.000 0.990 219 G CA -0.360 44.493 45.100 -0.412 0.000 0.671 219 G HN 0.403 nan 8.290 nan 0.000 0.521 220 F N -0.209 119.590 119.950 -0.253 0.000 2.370 220 F HA 0.735 5.262 4.527 0.000 0.000 0.319 220 F C 0.952 176.749 175.800 -0.004 0.000 1.129 220 F CA -0.730 57.262 58.000 -0.014 0.000 1.109 220 F CB 1.056 40.054 39.000 -0.003 0.000 1.262 220 F HN 0.101 nan 8.300 nan 0.000 0.534 221 R N 1.246 121.945 120.500 0.332 0.000 2.476 221 R HA 0.450 4.790 4.340 0.000 0.000 0.305 221 R C -2.025 174.341 176.300 0.111 0.000 0.965 221 R CA -0.507 55.692 56.100 0.166 0.000 0.867 221 R CB 1.228 31.611 30.300 0.138 0.000 1.176 221 R HN 0.393 nan 8.270 nan 0.000 0.447 222 V N 5.486 125.432 119.914 0.054 0.000 2.313 222 V HA 0.126 4.246 4.120 0.000 0.000 0.252 222 V C 1.142 177.267 176.094 0.051 0.000 1.112 222 V CA 0.317 62.623 62.300 0.010 0.000 0.984 222 V CB 0.327 32.102 31.823 -0.081 0.000 1.157 222 V HN 1.027 nan 8.190 nan 0.000 0.493 223 T N 0.559 115.140 114.554 0.046 0.000 3.088 223 T HA 0.444 4.794 4.350 0.000 0.000 0.259 223 T C 0.585 175.304 174.700 0.030 0.000 1.122 223 T CA 0.634 62.761 62.100 0.044 0.000 1.095 223 T CB 0.334 69.227 68.868 0.042 0.000 0.930 223 T HN 0.872 nan 8.240 nan 0.000 0.508 224 A N 0.178 123.009 122.820 0.018 0.000 2.594 224 A HA 0.667 4.988 4.320 0.000 0.000 0.296 224 A C -1.578 175.975 177.584 -0.051 0.000 1.061 224 A CA -0.801 51.230 52.037 -0.010 0.000 0.689 224 A CB 1.643 20.628 19.000 -0.025 0.000 1.280 224 A HN 0.327 nan 8.150 nan 0.000 0.406 225 V N 1.109 120.966 119.914 -0.094 0.000 2.733 225 V HA 0.689 4.810 4.120 0.000 0.000 0.306 225 V C -0.496 175.470 176.094 -0.214 0.000 1.084 225 V CA -0.419 61.737 62.300 -0.241 0.000 0.905 225 V CB 1.694 33.403 31.823 -0.190 0.000 1.010 225 V HN 1.007 nan 8.190 nan 0.000 0.424 226 Q N 2.015 121.641 119.800 -0.291 0.000 2.323 226 Q HA 0.635 4.976 4.340 0.000 0.000 0.271 226 Q C -1.011 174.862 176.000 -0.213 0.000 1.048 226 Q CA -0.268 55.419 55.803 -0.194 0.000 0.792 226 Q CB 2.312 30.950 28.738 -0.167 0.000 1.280 226 Q HN 0.825 nan 8.270 nan 0.000 0.441 227 S N 3.791 119.426 115.700 -0.109 0.000 2.554 227 S HA 0.490 4.960 4.470 0.000 0.000 0.278 227 S C -0.055 174.571 174.600 0.044 0.000 1.242 227 S CA -0.472 57.692 58.200 -0.059 0.000 1.051 227 S CB 0.456 63.650 63.200 -0.011 0.000 0.986 227 S HN 0.716 nan 8.310 nan 0.000 0.502 228 L N 4.580 125.843 121.223 0.066 0.000 3.289 228 L HA 0.286 4.626 4.340 0.000 0.000 0.291 228 L C 1.885 178.916 176.870 0.269 0.000 1.279 228 L CA -0.166 54.821 54.840 0.245 0.000 1.025 228 L CB -0.053 42.072 42.059 0.110 0.000 1.413 228 L HN 0.762 nan 8.230 nan 0.000 0.593 229 Q N 1.238 121.155 119.800 0.196 0.000 2.028 229 Q HA -0.248 4.092 4.340 0.000 0.000 0.213 229 Q C 1.979 178.084 176.000 0.176 0.000 1.017 229 Q CA 2.276 58.212 55.803 0.221 0.000 0.875 229 Q CB -0.048 28.790 28.738 0.165 0.000 0.962 229 Q HN 0.577 nan 8.270 nan 0.000 0.413 230 L N -0.396 120.857 121.223 0.049 0.000 2.376 230 L HA -0.145 4.195 4.340 0.000 0.000 0.219 230 L C 2.362 179.168 176.870 -0.106 0.000 1.133 230 L CA 0.459 55.258 54.840 -0.068 0.000 0.816 230 L CB -0.577 41.381 42.059 -0.168 0.000 0.933 230 L HN 0.409 nan 8.230 nan 0.000 0.449 231 H N -1.495 117.645 119.070 0.118 0.000 2.389 231 H HA -0.165 4.391 4.556 0.000 0.000 0.299 231 H C 1.970 177.416 175.328 0.197 0.000 1.081 231 H CA 1.533 57.717 56.048 0.225 0.000 1.345 231 H CB 0.020 29.982 29.762 0.333 0.000 1.393 231 H HN 0.282 nan 8.280 nan 0.000 0.520 232 Y N 1.381 121.707 120.300 0.043 0.000 2.220 232 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 232 Y C 2.628 178.373 175.900 -0.258 0.000 1.129 232 Y CA 0.808 58.799 58.100 -0.182 0.000 1.161 232 Y CB -0.449 37.741 38.460 -0.450 0.000 0.997 232 Y HN 0.117 nan 8.280 nan 0.000 0.522 233 A N 0.349 123.049 122.820 -0.200 0.000 1.940 233 A HA -0.224 4.096 4.320 0.000 0.000 0.219 233 A C 2.398 179.830 177.584 -0.253 0.000 1.176 233 A CA 1.902 53.803 52.037 -0.226 0.000 0.631 233 A CB -0.737 18.217 19.000 -0.077 0.000 0.814 233 A HN 0.504 nan 8.150 nan 0.000 0.446 234 R N -0.985 119.371 120.500 -0.240 0.000 2.090 234 R HA -0.078 4.262 4.340 0.000 0.000 0.228 234 R C 2.062 178.207 176.300 -0.258 0.000 1.110 234 R CA 1.778 57.679 56.100 -0.331 0.000 0.973 234 R CB -0.462 29.463 30.300 -0.626 0.000 0.869 234 R HN 0.475 nan 8.270 nan 0.000 0.440 235 T N 1.714 116.160 114.554 -0.179 0.000 2.674 235 T HA -0.111 4.239 4.350 0.000 0.000 0.265 235 T C 1.812 176.113 174.700 -0.665 0.000 1.039 235 T CA 1.504 63.386 62.100 -0.363 0.000 1.150 235 T CB -0.208 68.382 68.868 -0.462 0.000 0.864 235 T HN 0.162 nan 8.240 nan 0.000 0.427 236 L N 1.077 121.927 121.223 -0.621 0.000 2.043 236 L HA -0.173 4.167 4.340 0.000 0.000 0.212 236 L C 2.519 179.326 176.870 -0.106 0.000 1.075 236 L CA 1.281 55.929 54.840 -0.320 0.000 0.752 236 L CB -0.706 41.106 42.059 -0.412 0.000 0.891 236 L HN 0.210 nan 8.230 nan 0.000 0.432 237 D N -0.218 120.089 120.400 -0.156 0.000 2.117 237 D HA -0.157 4.483 4.640 0.000 0.000 0.198 237 D C 2.364 178.657 176.300 -0.012 0.000 0.982 237 D CA 1.332 55.285 54.000 -0.078 0.000 0.828 237 D CB -0.078 40.654 40.800 -0.114 0.000 0.967 237 D HN 0.360 nan 8.370 nan 0.000 0.464 238 M N -0.740 118.843 119.600 -0.029 0.000 2.175 238 M HA -0.136 4.344 4.480 0.000 0.000 0.264 238 M C 2.095 178.531 176.300 0.227 0.000 1.063 238 M CA 0.980 56.322 55.300 0.069 0.000 1.119 238 M CB -0.124 32.521 32.600 0.076 0.000 1.377 238 M HN 0.113 nan 8.290 nan 0.000 0.415 239 W N 0.667 122.037 121.300 0.117 0.000 2.379 239 W HA -0.004 4.656 4.660 0.000 0.000 0.307 239 W C 2.810 179.331 176.519 0.004 0.000 1.200 239 W CA 1.300 58.729 57.345 0.141 0.000 1.297 239 W CB -1.360 28.197 29.460 0.161 0.000 1.140 239 W HN 0.234 nan 8.180 nan 0.000 0.507 240 A N 0.073 123.016 122.820 0.206 0.000 1.908 240 A HA -0.207 4.113 4.320 0.000 0.000 0.218 240 A C 2.004 179.636 177.584 0.079 0.000 1.181 240 A CA 2.723 54.805 52.037 0.074 0.000 0.627 240 A CB -1.202 17.825 19.000 0.045 0.000 0.818 240 A HN 0.248 nan 8.150 nan 0.000 0.445 241 T N 0.174 114.786 114.554 0.096 0.000 2.746 241 T HA 0.018 4.368 4.350 0.000 0.000 0.267 241 T C 2.197 176.964 174.700 0.113 0.000 1.039 241 T CA 1.510 63.662 62.100 0.087 0.000 1.142 241 T CB -0.391 68.518 68.868 0.069 0.000 0.866 241 T HN 0.598 nan 8.240 nan 0.000 0.444 242 A N 1.307 124.221 122.820 0.155 0.000 1.898 242 A HA 0.050 4.370 4.320 0.000 0.000 0.216 242 A C 2.221 179.898 177.584 0.155 0.000 1.181 242 A CA 1.054 53.188 52.037 0.161 0.000 0.620 242 A CB -0.769 18.363 19.000 0.220 0.000 0.819 242 A HN 0.383 nan 8.150 nan 0.000 0.442 243 L N 0.290 121.612 121.223 0.164 0.000 2.012 243 L HA -0.168 4.172 4.340 0.000 0.000 0.210 243 L C 2.224 179.248 176.870 0.257 0.000 1.073 243 L CA 2.737 57.671 54.840 0.156 0.000 0.748 243 L CB -0.867 41.183 42.059 -0.015 0.000 0.891 243 L HN 0.604 nan 8.230 nan 0.000 0.431 244 E N -0.748 119.588 120.200 0.227 0.000 2.085 244 E HA -0.240 4.110 4.350 0.000 0.000 0.194 244 E C 2.024 178.730 176.600 0.176 0.000 0.994 244 E CA 1.173 57.746 56.400 0.289 0.000 0.801 244 E CB -0.196 29.615 29.700 0.185 0.000 0.743 244 E HN 0.624 nan 8.360 nan 0.000 0.453 245 A N 0.603 123.495 122.820 0.120 0.000 2.121 245 A HA -0.093 4.227 4.320 0.000 0.000 0.218 245 A C 1.424 179.039 177.584 0.051 0.000 1.154 245 A CA 0.969 53.050 52.037 0.073 0.000 0.679 245 A CB -0.064 18.975 19.000 0.065 0.000 0.795 245 A HN 0.229 nan 8.150 nan 0.000 0.458 246 N N -0.834 117.906 118.700 0.067 0.000 2.338 246 N HA 0.053 4.793 4.740 0.000 0.000 0.251 246 N C 1.002 176.515 175.510 0.006 0.000 1.199 246 N CA 0.035 53.101 53.050 0.027 0.000 0.879 246 N CB 0.529 39.028 38.487 0.020 0.000 1.159 246 N HN 0.607 nan 8.380 nan 0.000 0.514 247 K N 1.289 121.671 120.400 -0.030 0.000 2.074 247 K HA -0.172 4.148 4.320 0.000 0.000 0.209 247 K C 0.761 177.178 176.600 -0.305 0.000 1.048 247 K CA 1.588 57.691 56.287 -0.308 0.000 0.926 247 K CB 0.228 32.483 32.500 -0.409 0.000 0.713 247 K HN 0.003 nan 8.250 nan 0.000 0.444 248 D N 0.240 120.542 120.400 -0.164 0.000 2.117 248 D HA -0.172 4.468 4.640 0.000 0.000 0.197 248 D C 2.060 178.311 176.300 -0.080 0.000 0.987 248 D CA 1.194 55.122 54.000 -0.120 0.000 0.829 248 D CB -0.134 40.621 40.800 -0.075 0.000 0.961 248 D HN 0.275 nan 8.370 nan 0.000 0.460 249 Q N 0.703 120.472 119.800 -0.052 0.000 2.172 249 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 249 Q C 1.855 177.862 176.000 0.011 0.000 0.964 249 Q CA 1.405 57.193 55.803 -0.025 0.000 0.855 249 Q CB -0.348 28.376 28.738 -0.024 0.000 0.918 249 Q HN 0.172 nan 8.270 nan 0.000 0.444 250 A N 0.322 123.164 122.820 0.036 0.000 1.902 250 A HA -0.151 4.169 4.320 0.000 0.000 0.217 250 A C 2.083 179.757 177.584 0.151 0.000 1.181 250 A CA 1.551 53.704 52.037 0.193 0.000 0.623 250 A CB -0.731 18.450 19.000 0.300 0.000 0.818 250 A HN 0.461 nan 8.150 nan 0.000 0.443 251 I N -0.444 120.131 120.570 0.010 0.000 2.315 251 I HA -0.231 3.940 4.170 0.000 0.000 0.248 251 I C 2.916 179.025 176.117 -0.014 0.000 1.117 251 I CA 0.963 62.253 61.300 -0.016 0.000 1.404 251 I CB -0.374 37.562 38.000 -0.106 0.000 1.071 251 I HN 0.364 nan 8.210 nan 0.000 0.419 252 A N 0.930 123.737 122.820 -0.021 0.000 1.930 252 A HA -0.118 4.202 4.320 0.000 0.000 0.217 252 A C 2.287 179.860 177.584 -0.018 0.000 1.175 252 A CA 1.340 53.364 52.037 -0.022 0.000 0.627 252 A CB -0.577 18.407 19.000 -0.025 0.000 0.815 252 A HN 0.362 nan 8.150 nan 0.000 0.443 253 I N -1.512 119.056 120.570 -0.004 0.000 2.333 253 I HA -0.145 4.026 4.170 0.000 0.000 0.246 253 I C 2.493 178.580 176.117 -0.050 0.000 1.106 253 I CA 0.882 62.173 61.300 -0.015 0.000 1.411 253 I CB -0.025 37.986 38.000 0.018 0.000 1.082 253 I HN 0.358 nan 8.210 nan 0.000 0.420 254 Q N 0.031 119.796 119.800 -0.058 0.000 2.729 254 Q HA 0.352 4.692 4.340 0.000 0.000 0.228 254 Q C 0.307 176.266 176.000 -0.068 0.000 1.021 254 Q CA 0.566 56.292 55.803 -0.127 0.000 0.561 254 Q CB 0.521 29.069 28.738 -0.316 0.000 3.921 254 Q HN 0.387 nan 8.270 nan 0.000 0.430 255 S N -1.317 114.357 115.700 -0.044 0.000 2.615 255 S HA 0.209 4.679 4.470 0.000 0.000 0.268 255 S C 0.312 174.956 174.600 0.073 0.000 1.146 255 S CA -0.363 57.840 58.200 0.005 0.000 0.818 255 S CB 1.685 64.884 63.200 -0.002 0.000 1.111 255 S HN 0.184 nan 8.310 nan 0.000 0.465 256 Q N 1.040 120.886 119.800 0.076 0.000 2.050 256 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 256 Q C 1.835 177.946 176.000 0.184 0.000 0.980 256 Q CA 2.905 58.791 55.803 0.137 0.000 0.840 256 Q CB -1.206 27.584 28.738 0.086 0.000 0.898 256 Q HN 0.848 nan 8.270 nan 0.000 0.424 257 T N -0.161 114.462 114.554 0.115 0.000 2.665 257 T HA -0.164 4.186 4.350 0.000 0.000 0.268 257 T C 1.709 176.492 174.700 0.138 0.000 1.035 257 T CA 1.720 63.885 62.100 0.108 0.000 1.151 257 T CB -0.412 68.497 68.868 0.069 0.000 0.862 257 T HN 0.156 nan 8.240 nan 0.000 0.438 258 V N 0.222 120.203 119.914 0.112 0.000 2.307 258 V HA -0.149 3.971 4.120 0.000 0.000 0.245 258 V C 1.955 178.204 176.094 0.259 0.000 1.045 258 V CA 1.745 64.111 62.300 0.109 0.000 1.024 258 V CB -0.773 30.965 31.823 -0.143 0.000 0.651 258 V HN 0.513 nan 8.190 nan 0.000 0.449 259 Y N 1.757 122.148 120.300 0.152 0.000 2.081 259 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 259 Y C 2.440 178.480 175.900 0.233 0.000 1.163 259 Y CA 2.183 60.423 58.100 0.232 0.000 1.135 259 Y CB -0.518 38.038 38.460 0.160 0.000 0.970 259 Y HN 0.343 nan 8.280 nan 0.000 0.498 260 D N -0.103 120.390 120.400 0.155 0.000 2.117 260 D HA -0.204 4.436 4.640 0.000 0.000 0.197 260 D C 2.280 178.627 176.300 0.079 0.000 0.987 260 D CA 1.521 55.548 54.000 0.045 0.000 0.829 260 D CB -0.460 40.411 40.800 0.119 0.000 0.961 260 D HN 0.426 nan 8.370 nan 0.000 0.460 261 R N -0.115 120.491 120.500 0.176 0.000 2.083 261 R HA -0.208 4.132 4.340 0.000 0.000 0.237 261 R C 2.185 178.628 176.300 0.237 0.000 1.137 261 R CA 1.355 57.605 56.100 0.250 0.000 0.951 261 R CB -0.332 30.119 30.300 0.252 0.000 0.851 261 R HN 0.179 nan 8.270 nan 0.000 0.434 262 Y N -0.213 120.168 120.300 0.136 0.000 2.263 262 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 262 Y C 2.381 178.326 175.900 0.075 0.000 1.130 262 Y CA 1.074 59.250 58.100 0.126 0.000 1.179 262 Y CB -0.035 38.482 38.460 0.094 0.000 0.998 262 Y HN 0.047 nan 8.280 nan 0.000 0.532 263 M N 0.111 119.728 119.600 0.028 0.000 2.117 263 M HA -0.219 4.261 4.480 0.000 0.000 0.262 263 M C 2.172 178.514 176.300 0.069 0.000 1.065 263 M CA 1.509 56.770 55.300 -0.065 0.000 1.114 263 M CB -1.021 31.413 32.600 -0.276 0.000 1.361 263 M HN 0.188 nan 8.290 nan 0.000 0.408 264 K N -0.801 119.677 120.400 0.130 0.000 2.147 264 K HA -0.223 4.097 4.320 0.000 0.000 0.205 264 K C 2.093 178.974 176.600 0.467 0.000 1.049 264 K CA 1.322 57.737 56.287 0.214 0.000 0.936 264 K CB -0.158 32.402 32.500 0.099 0.000 0.722 264 K HN 0.275 nan 8.250 nan 0.000 0.446 265 Y N 1.251 121.770 120.300 0.365 0.000 2.153 265 Y HA -0.117 4.433 4.550 0.000 0.000 0.289 265 Y C 1.759 177.849 175.900 0.317 0.000 1.119 265 Y CA 1.262 59.592 58.100 0.384 0.000 1.116 265 Y CB -0.315 38.151 38.460 0.010 0.000 1.004 265 Y HN -0.076 nan 8.280 nan 0.000 0.501 266 L N -0.419 120.939 121.223 0.225 0.000 1.933 266 L HA -0.253 4.087 4.340 0.000 0.000 0.220 266 L C 1.637 178.501 176.870 -0.010 0.000 1.078 266 L CA 2.092 56.995 54.840 0.105 0.000 0.773 266 L CB -1.214 40.937 42.059 0.153 0.000 0.890 266 L HN 0.160 nan 8.230 nan 0.000 0.434 267 T N -0.501 114.064 114.554 0.019 0.000 4.219 267 T HA 0.347 4.698 4.350 0.000 0.000 0.263 267 T C 0.488 175.170 174.700 -0.029 0.000 1.217 267 T CA 0.562 62.650 62.100 -0.019 0.000 1.145 267 T CB -0.488 68.371 68.868 -0.015 0.000 1.298 267 T HN 0.599 nan 8.240 nan 0.000 0.999 268 G N 0.714 109.473 108.800 -0.068 0.000 4.120 268 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 268 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 268 G C 1.508 176.267 174.900 -0.234 0.000 1.430 268 G CA 0.329 45.305 45.100 -0.206 0.000 0.975 268 G HN 0.583 nan 8.290 nan 0.000 0.525 269 C N 2.081 121.336 119.300 -0.076 0.000 2.457 269 C HA 0.366 4.826 4.460 0.000 0.000 0.278 269 C C 3.354 178.417 174.990 0.121 0.000 1.309 269 C CA 1.492 60.555 59.018 0.075 0.000 1.735 269 C CB -0.701 27.003 27.740 -0.060 0.000 1.992 269 C HN 0.623 nan 8.230 nan 0.000 0.493 270 A N 1.787 124.569 122.820 -0.064 0.000 1.869 270 A HA -0.248 4.073 4.320 0.000 0.000 0.218 270 A C 1.593 179.177 177.584 -0.001 0.000 1.203 270 A CA 2.002 53.988 52.037 -0.085 0.000 0.638 270 A CB -0.658 18.272 19.000 -0.117 0.000 0.831 270 A HN 0.827 nan 8.150 nan 0.000 0.450 271 K N -1.097 119.277 120.400 -0.044 0.000 2.758 271 K HA 0.498 4.818 4.320 0.000 0.000 0.250 271 K C -0.327 176.234 176.600 -0.065 0.000 1.268 271 K CA -0.124 56.130 56.287 -0.055 0.000 1.228 271 K CB 0.324 32.771 32.500 -0.089 0.000 1.715 271 K HN 0.251 nan 8.250 nan 0.000 0.334 272 L N -0.490 120.744 121.223 0.018 0.000 2.824 272 L HA 0.254 4.595 4.340 0.000 0.000 0.284 272 L C 0.015 176.847 176.870 -0.063 0.000 1.031 272 L CA 0.389 55.208 54.840 -0.036 0.000 1.226 272 L CB 0.430 42.486 42.059 -0.006 0.000 2.283 272 L HN 0.276 nan 8.230 nan 0.000 0.569 273 F N 0.237 120.185 119.950 -0.003 0.000 2.873 273 F HA 0.296 4.823 4.527 0.000 0.000 0.289 273 F C 1.573 177.359 175.800 -0.024 0.000 1.206 273 F CA 0.284 58.302 58.000 0.030 0.000 1.401 273 F CB -0.196 38.869 39.000 0.110 0.000 0.996 273 F HN -0.061 nan 8.300 nan 0.000 0.511 274 R N -0.687 119.838 120.500 0.042 0.000 2.573 274 R HA 0.062 4.402 4.340 0.000 0.000 0.224 274 R C 1.566 177.813 176.300 -0.088 0.000 0.904 274 R CA 0.249 56.339 56.100 -0.018 0.000 0.995 274 R CB 0.182 30.463 30.300 -0.031 0.000 1.430 274 R HN 0.347 nan 8.270 nan 0.000 0.631 275 Q N 0.325 120.036 119.800 -0.149 0.000 2.220 275 Q HA 0.308 4.649 4.340 0.000 0.000 0.205 275 Q C 0.472 176.239 176.000 -0.387 0.000 0.865 275 Q CA 0.327 55.979 55.803 -0.252 0.000 0.960 275 Q CB 1.136 29.705 28.738 -0.281 0.000 1.097 275 Q HN 0.179 nan 8.270 nan 0.000 0.493 276 G N 0.887 109.532 108.800 -0.258 0.000 2.632 276 G HA2 -0.368 3.592 3.960 0.000 0.000 0.224 276 G HA3 -0.368 3.592 3.960 0.000 0.000 0.224 276 G C 0.029 174.817 174.900 -0.187 0.000 1.341 276 G CA -0.131 44.833 45.100 -0.227 0.000 0.880 276 G HN 0.487 nan 8.290 nan 0.000 0.566 277 Y N -2.003 118.218 120.300 -0.131 0.000 3.707 277 Y HA -0.357 4.193 4.550 0.000 0.000 0.395 277 Y C 1.490 177.254 175.900 -0.226 0.000 1.233 277 Y CA 2.492 60.498 58.100 -0.156 0.000 2.151 277 Y CB -1.781 36.589 38.460 -0.149 0.000 0.880 277 Y HN 1.673 nan 8.280 nan 0.000 0.464 278 T N -1.424 113.014 114.554 -0.193 0.000 2.912 278 T HA 0.649 5.000 4.350 0.000 0.000 0.299 278 T C -1.222 173.247 174.700 -0.384 0.000 1.052 278 T CA -0.558 61.267 62.100 -0.458 0.000 0.996 278 T CB 3.280 71.531 68.868 -1.027 0.000 1.070 278 T HN 0.176 nan 8.240 nan 0.000 0.465 279 D N 0.187 120.555 120.400 -0.053 0.000 2.615 279 D HA 0.572 5.212 4.640 0.000 0.000 0.267 279 D C -1.544 174.928 176.300 0.287 0.000 1.236 279 D CA -0.568 53.577 54.000 0.242 0.000 0.839 279 D CB 2.375 43.234 40.800 0.099 0.000 1.380 279 D HN 0.523 nan 8.370 nan 0.000 0.433 280 V N 2.121 122.125 119.914 0.151 0.000 2.444 280 V HA 0.518 4.638 4.120 0.000 0.000 0.294 280 V C -0.857 175.110 176.094 -0.212 0.000 1.022 280 V CA -0.668 61.566 62.300 -0.111 0.000 0.850 280 V CB 1.557 33.209 31.823 -0.284 0.000 0.992 280 V HN 0.457 nan 8.190 nan 0.000 0.426 281 D N 2.750 122.974 120.400 -0.295 0.000 2.419 281 D HA 0.553 5.193 4.640 0.000 0.000 0.234 281 D C -0.573 175.421 176.300 -0.510 0.000 1.014 281 D CA -0.497 53.239 54.000 -0.441 0.000 0.919 281 D CB 2.035 42.444 40.800 -0.650 0.000 1.366 281 D HN 0.473 nan 8.370 nan 0.000 0.490 282 Q N 0.820 120.310 119.800 -0.517 0.000 2.333 282 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 282 Q C -1.034 174.712 176.000 -0.424 0.000 1.007 282 Q CA -0.678 54.939 55.803 -0.309 0.000 0.810 282 Q CB 1.761 30.389 28.738 -0.184 0.000 1.264 282 Q HN 0.280 nan 8.270 nan 0.000 0.452 283 F N 0.685 120.537 119.950 -0.163 0.000 2.436 283 F HA 0.340 4.867 4.527 0.000 0.000 0.340 283 F C 0.494 176.197 175.800 -0.163 0.000 1.113 283 F CA -0.640 57.256 58.000 -0.174 0.000 1.022 283 F CB 1.824 40.683 39.000 -0.235 0.000 1.128 283 F HN 0.215 nan 8.300 nan 0.000 0.466 284 T N 5.207 119.771 114.554 0.017 0.000 2.744 284 T HA 0.578 4.928 4.350 0.000 0.000 0.291 284 T C -0.274 174.409 174.700 -0.029 0.000 0.957 284 T CA -0.459 61.629 62.100 -0.020 0.000 1.002 284 T CB 0.337 69.192 68.868 -0.023 0.000 0.919 284 T HN 0.317 nan 8.240 nan 0.000 0.468 285 L N 3.694 124.866 121.223 -0.085 0.000 2.313 285 L HA 0.562 4.903 4.340 0.000 0.000 0.283 285 L C 0.372 177.292 176.870 0.084 0.000 1.013 285 L CA -0.711 54.054 54.840 -0.125 0.000 0.816 285 L CB 1.615 43.293 42.059 -0.634 0.000 1.236 285 L HN 0.578 nan 8.230 nan 0.000 0.419 286 E N 2.337 122.665 120.200 0.213 0.000 2.339 286 E HA 0.557 4.907 4.350 0.000 0.000 0.262 286 E C -1.069 175.723 176.600 0.320 0.000 0.934 286 E CA -1.029 55.509 56.400 0.230 0.000 0.802 286 E CB 2.644 32.418 29.700 0.124 0.000 1.275 286 E HN 0.424 nan 8.360 nan 0.000 0.427 287 K N 0.000 120.507 120.400 0.178 0.000 2.780 287 K HA 0.000 4.320 4.320 0.000 0.000 0.191 287 K CA 0.000 56.352 56.287 0.108 0.000 0.838 287 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543