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 3noe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 2.458 123.041 120.570 0.022 0.000 2.330 2 I HA 0.790 4.958 4.170 -0.003 0.000 0.286 2 I C -0.226 175.938 176.117 0.078 0.000 1.025 2 I CA -0.254 61.053 61.300 0.013 0.000 1.197 2 I CB 0.553 38.560 38.000 0.012 0.000 1.358 2 I HN 0.789 nan 8.210 nan 0.000 0.467 3 A N 4.419 127.251 122.820 0.020 0.000 2.511 3 A HA 0.861 5.179 4.320 -0.003 0.000 0.293 3 A C -0.060 177.524 177.584 0.001 0.000 1.098 3 A CA -0.044 52.043 52.037 0.084 0.000 0.643 3 A CB 0.568 19.622 19.000 0.090 0.000 1.302 3 A HN 1.063 nan 8.150 nan 0.000 0.446 4 G N -0.286 108.532 108.800 0.029 0.000 2.539 4 G HA2 0.163 4.121 3.960 -0.003 0.000 0.256 4 G HA3 0.163 4.121 3.960 -0.003 0.000 0.256 4 G C 0.611 175.489 174.900 -0.037 0.000 1.233 4 G CA 0.737 45.835 45.100 -0.002 0.000 0.936 4 G HN 2.302 nan 8.290 nan 0.000 0.571 5 S N 0.462 116.135 115.700 -0.044 0.000 2.455 5 S HA 0.596 5.064 4.470 -0.003 0.000 0.278 5 S C 0.369 174.907 174.600 -0.105 0.000 1.216 5 S CA 0.171 58.335 58.200 -0.060 0.000 1.055 5 S CB -0.512 62.664 63.200 -0.039 0.000 0.939 5 S HN 0.515 nan 8.310 nan 0.000 0.494 6 M N 5.328 124.845 119.600 -0.139 0.000 2.190 6 M HA 0.369 4.847 4.480 -0.003 0.000 0.312 6 M C -0.559 175.630 176.300 -0.185 0.000 0.990 6 M CA -0.751 54.439 55.300 -0.184 0.000 0.927 6 M CB 1.986 34.438 32.600 -0.247 0.000 1.571 6 M HN 0.403 nan 8.290 nan 0.000 0.427 7 V N 3.307 123.078 119.914 -0.238 0.000 2.530 7 V HA 0.633 4.751 4.120 -0.003 0.000 0.282 7 V C -0.008 175.964 176.094 -0.204 0.000 1.048 7 V CA -0.196 61.946 62.300 -0.264 0.000 0.997 7 V CB 1.201 32.677 31.823 -0.578 0.000 0.987 7 V HN 0.925 nan 8.190 nan 0.000 0.477 8 A N 7.651 130.391 122.820 -0.134 0.000 2.506 8 A HA 0.536 4.854 4.320 -0.003 0.000 0.320 8 A C -0.408 177.131 177.584 -0.076 0.000 1.424 8 A CA -0.464 51.512 52.037 -0.101 0.000 1.044 8 A CB -0.064 18.894 19.000 -0.070 0.000 1.140 8 A HN 0.909 nan 8.150 nan 0.000 0.538 9 L N 3.818 124.987 121.223 -0.089 0.000 2.453 9 L HA 0.284 4.622 4.340 -0.003 0.000 0.272 9 L C 0.576 177.424 176.870 -0.037 0.000 1.182 9 L CA 0.502 55.311 54.840 -0.051 0.000 0.858 9 L CB 1.001 43.029 42.059 -0.052 0.000 1.120 9 L HN 0.634 nan 8.230 nan 0.000 0.474 10 V N 1.824 121.725 119.914 -0.022 0.000 2.732 10 V HA 0.631 4.749 4.120 -0.003 0.000 0.297 10 V C 0.233 176.250 176.094 -0.129 0.000 1.060 10 V CA 0.008 62.272 62.300 -0.061 0.000 1.038 10 V CB 1.142 32.940 31.823 -0.042 0.000 1.003 10 V HN 0.953 nan 8.190 nan 0.000 0.481 11 T N 2.685 117.093 114.554 -0.243 0.000 2.893 11 T HA 0.524 4.873 4.350 -0.003 0.000 0.324 11 T C -2.155 172.065 174.700 -0.800 0.000 1.082 11 T CA -1.901 59.963 62.100 -0.392 0.000 0.983 11 T CB 1.117 69.800 68.868 -0.309 0.000 1.005 11 T HN 0.861 nan 8.240 nan 0.000 0.475 12 P HA 0.211 nan 4.420 nan 0.000 0.266 12 P C -1.146 175.732 177.300 -0.703 0.000 1.195 12 P CA -0.178 62.591 63.100 -0.551 0.000 0.768 12 P CB 0.291 31.831 31.700 -0.265 0.000 0.838 13 F N 1.079 120.967 119.950 -0.104 0.000 2.556 13 F HA 0.243 4.768 4.527 -0.003 0.000 0.314 13 F C 0.699 176.415 175.800 -0.139 0.000 1.106 13 F CA -0.958 56.962 58.000 -0.133 0.000 0.911 13 F CB 1.017 39.956 39.000 -0.101 0.000 1.190 13 F HN 0.250 nan 8.300 nan 0.000 0.448 14 D N 1.268 121.698 120.400 0.050 0.000 2.398 14 D HA 0.313 4.951 4.640 -0.003 0.000 0.247 14 D C 1.222 177.485 176.300 -0.062 0.000 1.227 14 D CA -0.146 53.835 54.000 -0.031 0.000 0.980 14 D CB 0.541 41.319 40.800 -0.036 0.000 1.106 14 D HN 0.587 nan 8.370 nan 0.000 0.493 15 A N 0.129 122.885 122.820 -0.106 0.000 1.940 15 A HA -0.318 4.000 4.320 -0.003 0.000 0.221 15 A C 2.070 179.587 177.584 -0.112 0.000 1.190 15 A CA 2.483 54.436 52.037 -0.139 0.000 0.647 15 A CB -0.981 17.940 19.000 -0.132 0.000 0.821 15 A HN 0.613 nan 8.150 nan 0.000 0.457 16 Q N -2.366 117.385 119.800 -0.081 0.000 2.432 16 Q HA 0.281 4.619 4.340 -0.003 0.000 0.205 16 Q C 1.157 177.103 176.000 -0.090 0.000 0.945 16 Q CA 1.336 57.094 55.803 -0.076 0.000 0.924 16 Q CB 0.210 28.915 28.738 -0.055 0.000 1.016 16 Q HN 0.951 nan 8.270 nan 0.000 0.503 17 G N -0.885 107.858 108.800 -0.095 0.000 2.367 17 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.181 17 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.181 17 G C 0.055 174.863 174.900 -0.154 0.000 1.000 17 G CA -0.240 44.763 45.100 -0.162 0.000 0.693 17 G HN 0.220 nan 8.290 nan 0.000 0.480 18 R N -0.568 119.902 120.500 -0.050 0.000 2.580 18 R HA 0.680 5.018 4.340 -0.003 0.000 0.267 18 R C -0.063 176.266 176.300 0.048 0.000 1.125 18 R CA -0.571 55.521 56.100 -0.013 0.000 1.188 18 R CB 0.420 30.714 30.300 -0.009 0.000 1.155 18 R HN 0.093 nan 8.270 nan 0.000 0.586 19 L N 1.012 122.187 121.223 -0.080 0.000 2.305 19 L HA 0.106 4.444 4.340 -0.003 0.000 0.281 19 L C -0.185 176.348 176.870 -0.561 0.000 1.085 19 L CA 0.342 54.967 54.840 -0.359 0.000 0.813 19 L CB 0.983 42.572 42.059 -0.783 0.000 1.157 19 L HN 0.419 nan 8.230 nan 0.000 0.436 20 D N 2.564 122.689 120.400 -0.459 0.000 2.456 20 D HA 0.053 4.691 4.640 -0.003 0.000 0.219 20 D C 0.406 176.533 176.300 -0.289 0.000 1.126 20 D CA -0.235 53.589 54.000 -0.293 0.000 0.890 20 D CB 0.413 41.121 40.800 -0.154 0.000 1.025 20 D HN 0.414 nan 8.370 nan 0.000 0.511 21 W N 2.122 123.426 121.300 0.007 0.000 2.425 21 W HA -0.079 4.579 4.660 -0.004 0.000 0.277 21 W C 1.750 178.268 176.519 -0.003 0.000 1.231 21 W CA -0.182 57.164 57.345 0.002 0.000 1.248 21 W CB 0.125 29.591 29.460 0.008 0.000 1.117 21 W HN 0.315 nan 8.180 nan 0.000 0.568 22 D N 0.189 120.694 120.400 0.175 0.000 2.103 22 D HA -0.189 4.449 4.640 -0.003 0.000 0.190 22 D C 2.216 178.551 176.300 0.058 0.000 0.997 22 D CA 2.115 56.174 54.000 0.099 0.000 0.833 22 D CB -0.816 40.019 40.800 0.058 0.000 0.961 22 D HN -0.081 nan 8.370 nan 0.000 0.447 23 S N 0.142 115.851 115.700 0.015 0.000 2.353 23 S HA -0.174 4.294 4.470 -0.003 0.000 0.222 23 S C 1.864 176.464 174.600 0.000 0.000 1.035 23 S CA 0.725 58.916 58.200 -0.015 0.000 1.025 23 S CB -0.471 62.695 63.200 -0.056 0.000 0.902 23 S HN 0.215 nan 8.310 nan 0.000 0.440 24 L N 1.977 123.202 121.223 0.004 0.000 2.081 24 L HA -0.103 4.235 4.340 -0.003 0.000 0.212 24 L C 2.268 179.188 176.870 0.082 0.000 1.080 24 L CA 1.999 56.860 54.840 0.035 0.000 0.754 24 L CB -1.032 41.068 42.059 0.069 0.000 0.893 24 L HN 0.255 nan 8.230 nan 0.000 0.433 25 A N -1.054 121.825 122.820 0.098 0.000 1.930 25 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 25 A C 2.424 180.050 177.584 0.070 0.000 1.175 25 A CA 1.756 53.847 52.037 0.090 0.000 0.627 25 A CB -0.495 18.559 19.000 0.090 0.000 0.815 25 A HN 0.496 nan 8.150 nan 0.000 0.443 26 K N -0.473 119.956 120.400 0.050 0.000 2.025 26 K HA -0.026 4.292 4.320 -0.003 0.000 0.207 26 K C 1.916 178.556 176.600 0.066 0.000 1.049 26 K CA 1.281 57.588 56.287 0.032 0.000 0.933 26 K CB -0.334 32.157 32.500 -0.015 0.000 0.714 26 K HN 0.489 nan 8.250 nan 0.000 0.438 27 L N 0.506 121.771 121.223 0.070 0.000 1.989 27 L HA -0.242 4.096 4.340 -0.003 0.000 0.211 27 L C 2.381 179.383 176.870 0.221 0.000 1.071 27 L CA 1.160 56.086 54.840 0.144 0.000 0.749 27 L CB -0.654 41.490 42.059 0.143 0.000 0.890 27 L HN 0.019 nan 8.230 nan 0.000 0.431 28 V N -0.106 119.912 119.914 0.173 0.000 2.282 28 V HA -0.356 3.762 4.120 -0.003 0.000 0.249 28 V C 2.135 178.305 176.094 0.127 0.000 1.057 28 V CA 2.235 64.629 62.300 0.156 0.000 1.032 28 V CB -0.598 31.285 31.823 0.101 0.000 0.645 28 V HN 0.431 nan 8.190 nan 0.000 0.447 29 D N -0.759 119.704 120.400 0.106 0.000 2.123 29 D HA -0.203 4.435 4.640 -0.003 0.000 0.196 29 D C 1.835 178.196 176.300 0.102 0.000 0.992 29 D CA 1.350 55.401 54.000 0.086 0.000 0.833 29 D CB -0.288 40.557 40.800 0.075 0.000 0.954 29 D HN 0.424 nan 8.370 nan 0.000 0.455 30 F N 0.636 120.548 119.950 -0.064 0.000 2.095 30 F HA -0.182 4.342 4.527 -0.003 0.000 0.298 30 F C 2.168 177.874 175.800 -0.156 0.000 1.104 30 F CA 1.871 59.784 58.000 -0.144 0.000 1.232 30 F CB -0.695 38.158 39.000 -0.245 0.000 0.987 30 F HN 0.123 nan 8.300 nan 0.000 0.475 31 H N -0.835 118.106 119.070 -0.215 0.000 2.395 31 H HA -0.052 4.502 4.556 -0.003 0.000 0.299 31 H C 2.090 177.300 175.328 -0.197 0.000 1.070 31 H CA 1.300 57.153 56.048 -0.324 0.000 1.356 31 H CB -0.280 29.387 29.762 -0.158 0.000 1.401 31 H HN 0.329 nan 8.280 nan 0.000 0.524 32 L N 0.862 122.095 121.223 0.017 0.000 2.127 32 L HA -0.238 4.100 4.340 -0.003 0.000 0.211 32 L C 2.430 179.280 176.870 -0.032 0.000 1.089 32 L CA 1.580 56.420 54.840 -0.000 0.000 0.757 32 L CB -0.237 41.835 42.059 0.020 0.000 0.899 32 L HN 0.375 nan 8.230 nan 0.000 0.434 33 Q N -0.945 118.820 119.800 -0.058 0.000 2.036 33 Q HA -0.179 4.159 4.340 -0.003 0.000 0.195 33 Q C 1.201 177.143 176.000 -0.097 0.000 0.971 33 Q CA 1.568 57.337 55.803 -0.058 0.000 0.826 33 Q CB -0.161 28.562 28.738 -0.025 0.000 0.896 33 Q HN 0.384 nan 8.270 nan 0.000 0.449 34 D N -0.429 119.852 120.400 -0.198 0.000 2.371 34 D HA 0.104 4.742 4.640 -0.003 0.000 0.234 34 D C 0.397 176.613 176.300 -0.140 0.000 1.049 34 D CA 1.170 55.048 54.000 -0.203 0.000 0.907 34 D CB 0.103 40.679 40.800 -0.374 0.000 0.891 34 D HN 0.634 nan 8.370 nan 0.000 0.531 35 G N -0.758 107.980 108.800 -0.102 0.000 2.163 35 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.213 35 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.213 35 G C 0.614 175.480 174.900 -0.056 0.000 0.991 35 G CA -0.002 45.059 45.100 -0.065 0.000 0.653 35 G HN 0.302 nan 8.290 nan 0.000 0.518 36 T N 0.288 114.808 114.554 -0.057 0.000 2.906 36 T HA 0.228 4.576 4.350 -0.003 0.000 0.320 36 T C 1.412 176.075 174.700 -0.061 0.000 1.088 36 T CA 1.033 63.097 62.100 -0.059 0.000 1.120 36 T CB 0.621 69.447 68.868 -0.070 0.000 1.000 36 T HN 0.409 nan 8.240 nan 0.000 0.550 37 N N 0.326 118.982 118.700 -0.073 0.000 2.322 37 N HA 0.429 5.167 4.740 -0.003 0.000 0.181 37 N C 0.190 175.651 175.510 -0.081 0.000 1.088 37 N CA -0.099 52.912 53.050 -0.066 0.000 0.885 37 N CB 0.439 38.890 38.487 -0.060 0.000 1.013 37 N HN 0.702 nan 8.380 nan 0.000 0.472 38 A N 0.266 123.020 122.820 -0.110 0.000 2.540 38 A HA 0.630 4.948 4.320 -0.003 0.000 0.291 38 A C -1.988 175.507 177.584 -0.150 0.000 1.083 38 A CA -0.598 51.367 52.037 -0.120 0.000 0.650 38 A CB 0.856 19.770 19.000 -0.142 0.000 1.292 38 A HN -0.001 nan 8.150 nan 0.000 0.435 39 I N 0.707 121.197 120.570 -0.133 0.000 2.512 39 I HA 0.370 4.538 4.170 -0.003 0.000 0.287 39 I C -0.947 175.097 176.117 -0.122 0.000 1.069 39 I CA -0.833 60.382 61.300 -0.142 0.000 1.056 39 I CB 2.158 40.097 38.000 -0.102 0.000 1.229 39 I HN 0.306 nan 8.210 nan 0.000 0.429 40 V N 6.184 126.016 119.914 -0.137 0.000 2.284 40 V HA 0.413 4.531 4.120 -0.003 0.000 0.260 40 V C 0.726 176.769 176.094 -0.085 0.000 1.084 40 V CA -0.324 61.907 62.300 -0.114 0.000 0.894 40 V CB 0.775 32.515 31.823 -0.138 0.000 1.119 40 V HN 0.798 nan 8.190 nan 0.000 0.484 41 A N 3.794 126.575 122.820 -0.064 0.000 2.340 41 A HA 0.625 4.943 4.320 -0.003 0.000 0.268 41 A C 0.716 178.259 177.584 -0.069 0.000 1.100 41 A CA -0.325 51.677 52.037 -0.058 0.000 0.803 41 A CB 0.710 19.686 19.000 -0.040 0.000 1.043 41 A HN 1.436 nan 8.150 nan 0.000 0.488 42 V N 1.098 120.959 119.914 -0.089 0.000 5.820 42 V HA -0.225 3.893 4.120 -0.003 0.000 0.300 42 V C 1.018 177.097 176.094 -0.026 0.000 0.585 42 V CA 1.047 63.276 62.300 -0.119 0.000 0.629 42 V CB -2.378 29.229 31.823 -0.359 0.000 0.291 42 V HN 1.566 nan 8.190 nan 0.000 0.887 43 G N 0.176 108.978 108.800 0.004 0.000 2.857 43 G HA2 0.523 4.481 3.960 -0.003 0.000 0.217 43 G HA3 0.523 4.481 3.960 -0.003 0.000 0.217 43 G C 0.822 175.773 174.900 0.084 0.000 1.357 43 G CA 0.423 45.554 45.100 0.051 0.000 1.033 43 G HN 0.340 nan 8.290 nan 0.000 0.571 44 T N 0.362 114.987 114.554 0.119 0.000 2.777 44 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 44 T C 2.568 177.322 174.700 0.091 0.000 1.040 44 T CA 2.066 64.246 62.100 0.134 0.000 1.141 44 T CB -0.446 68.546 68.868 0.207 0.000 0.868 44 T HN 0.384 nan 8.240 nan 0.000 0.444 45 T N 1.211 115.805 114.554 0.068 0.000 2.867 45 T HA 0.013 4.361 4.350 -0.003 0.000 0.268 45 T C 2.201 176.913 174.700 0.020 0.000 1.057 45 T CA 1.090 63.214 62.100 0.040 0.000 1.136 45 T CB -0.639 68.241 68.868 0.019 0.000 0.874 45 T HN 0.512 nan 8.240 nan 0.000 0.466 46 G N 0.454 109.260 108.800 0.011 0.000 2.625 46 G HA2 -0.060 3.899 3.960 -0.003 0.000 0.214 46 G HA3 -0.060 3.899 3.960 -0.003 0.000 0.214 46 G C 0.363 175.278 174.900 0.026 0.000 1.132 46 G CA 0.548 45.640 45.100 -0.014 0.000 0.782 46 G HN 0.624 nan 8.290 nan 0.000 0.538 47 E N -0.272 119.971 120.200 0.071 0.000 2.416 47 E HA -0.275 4.073 4.350 -0.003 0.000 0.249 47 E C 1.817 178.500 176.600 0.139 0.000 1.124 47 E CA 0.360 56.836 56.400 0.126 0.000 0.732 47 E CB -1.316 28.511 29.700 0.213 0.000 1.286 47 E HN 0.574 nan 8.360 nan 0.000 0.394 48 S N -0.811 114.957 115.700 0.113 0.000 2.365 48 S HA -0.261 4.207 4.470 -0.003 0.000 0.225 48 S C 2.198 176.880 174.600 0.137 0.000 1.039 48 S CA 1.494 59.781 58.200 0.145 0.000 1.033 48 S CB -0.484 62.825 63.200 0.181 0.000 0.887 48 S HN 0.690 nan 8.310 nan 0.000 0.447 49 A N 2.337 125.208 122.820 0.085 0.000 1.923 49 A HA -0.231 4.087 4.320 -0.003 0.000 0.222 49 A C 2.449 180.061 177.584 0.046 0.000 1.258 49 A CA 2.960 55.020 52.037 0.038 0.000 0.670 49 A CB -2.083 16.907 19.000 -0.017 0.000 0.834 49 A HN 1.029 nan 8.150 nan 0.000 0.470 50 T N -2.440 112.144 114.554 0.050 0.000 3.272 50 T HA 0.565 4.913 4.350 -0.003 0.000 0.250 50 T C 0.291 175.012 174.700 0.034 0.000 1.082 50 T CA -0.241 61.870 62.100 0.018 0.000 0.968 50 T CB -0.523 68.330 68.868 -0.026 0.000 1.015 50 T HN 0.261 nan 8.240 nan 0.000 0.563 51 L N 1.116 122.399 121.223 0.100 0.000 2.360 51 L HA 0.513 4.851 4.340 -0.003 0.000 0.271 51 L C 0.503 177.446 176.870 0.121 0.000 1.057 51 L CA -1.070 53.849 54.840 0.132 0.000 0.803 51 L CB 0.966 43.144 42.059 0.199 0.000 1.207 51 L HN 0.163 nan 8.230 nan 0.000 0.445 52 D N 0.117 120.588 120.400 0.117 0.000 2.383 52 D HA 0.116 4.754 4.640 -0.003 0.000 0.248 52 D C 0.805 177.187 176.300 0.136 0.000 1.170 52 D CA -0.350 53.710 54.000 0.100 0.000 0.977 52 D CB 2.055 42.908 40.800 0.089 0.000 1.120 52 D HN 0.180 nan 8.370 nan 0.000 0.481 53 V N 1.772 121.744 119.914 0.096 0.000 2.453 53 V HA -0.125 3.994 4.120 -0.003 0.000 0.247 53 V C 2.252 178.423 176.094 0.129 0.000 1.048 53 V CA 1.304 63.654 62.300 0.083 0.000 1.049 53 V CB -0.476 31.367 31.823 0.034 0.000 0.672 53 V HN 0.566 nan 8.190 nan 0.000 0.457 54 E N 0.238 120.508 120.200 0.117 0.000 2.107 54 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 54 E C 2.226 178.933 176.600 0.179 0.000 0.982 54 E CA 1.141 57.616 56.400 0.126 0.000 0.809 54 E CB -0.049 29.712 29.700 0.101 0.000 0.756 54 E HN 0.700 nan 8.360 nan 0.000 0.459 55 E N -0.346 119.972 120.200 0.197 0.000 2.204 55 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 55 E C 1.861 178.611 176.600 0.250 0.000 0.989 55 E CA 0.583 57.127 56.400 0.239 0.000 0.824 55 E CB -0.109 29.707 29.700 0.193 0.000 0.756 55 E HN 0.328 nan 8.360 nan 0.000 0.477 56 H N 0.761 119.913 119.070 0.137 0.000 2.293 56 H HA -0.077 4.477 4.556 -0.003 0.000 0.300 56 H C 1.992 177.392 175.328 0.120 0.000 1.082 56 H CA 1.944 58.064 56.048 0.121 0.000 1.308 56 H CB 0.107 29.926 29.762 0.095 0.000 1.375 56 H HN 0.054 nan 8.280 nan 0.000 0.495 57 I N -0.124 120.617 120.570 0.285 0.000 2.286 57 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 57 I C 2.258 178.457 176.117 0.136 0.000 1.104 57 I CA 0.953 62.365 61.300 0.187 0.000 1.397 57 I CB -0.461 37.622 38.000 0.138 0.000 1.072 57 I HN 0.305 nan 8.210 nan 0.000 0.417 58 Q N 0.543 120.438 119.800 0.158 0.000 2.308 58 Q HA -0.168 4.170 4.340 -0.003 0.000 0.209 58 Q C 2.220 178.329 176.000 0.183 0.000 0.985 58 Q CA 1.409 57.286 55.803 0.123 0.000 0.881 58 Q CB 0.012 28.883 28.738 0.223 0.000 0.917 58 Q HN 0.459 nan 8.270 nan 0.000 0.443 59 V N -1.552 118.522 119.914 0.267 0.000 2.403 59 V HA -0.132 3.986 4.120 -0.003 0.000 0.239 59 V C 2.018 178.190 176.094 0.131 0.000 1.041 59 V CA 0.811 63.281 62.300 0.283 0.000 1.051 59 V CB -0.338 31.593 31.823 0.181 0.000 0.704 59 V HN 0.100 nan 8.190 nan 0.000 0.472 60 V N 0.614 120.570 119.914 0.070 0.000 2.317 60 V HA -0.365 3.753 4.120 -0.003 0.000 0.251 60 V C 2.596 178.718 176.094 0.047 0.000 1.065 60 V CA 2.778 65.106 62.300 0.046 0.000 1.049 60 V CB -0.809 31.050 31.823 0.061 0.000 0.651 60 V HN 0.485 nan 8.190 nan 0.000 0.450 61 R N -0.329 120.199 120.500 0.047 0.000 2.066 61 R HA -0.161 4.177 4.340 -0.003 0.000 0.232 61 R C 2.470 178.773 176.300 0.005 0.000 1.131 61 R CA 1.517 57.628 56.100 0.018 0.000 0.955 61 R CB -0.293 30.007 30.300 0.001 0.000 0.851 61 R HN 0.254 nan 8.270 nan 0.000 0.432 62 R N -0.201 120.303 120.500 0.006 0.000 2.105 62 R HA -0.073 4.265 4.340 -0.003 0.000 0.239 62 R C 1.945 178.271 176.300 0.042 0.000 1.135 62 R CA 1.487 57.588 56.100 0.002 0.000 0.967 62 R CB -0.558 29.758 30.300 0.026 0.000 0.861 62 R HN 0.165 nan 8.270 nan 0.000 0.442 63 V N -0.846 119.103 119.914 0.060 0.000 2.379 63 V HA -0.159 3.959 4.120 -0.003 0.000 0.245 63 V C 2.251 178.361 176.094 0.027 0.000 1.044 63 V CA 1.469 63.798 62.300 0.049 0.000 1.036 63 V CB -0.374 31.474 31.823 0.042 0.000 0.664 63 V HN 0.082 nan 8.190 nan 0.000 0.453 64 V N 0.327 120.252 119.914 0.019 0.000 2.332 64 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 64 V C 2.322 178.420 176.094 0.007 0.000 1.055 64 V CA 2.440 64.746 62.300 0.010 0.000 1.038 64 V CB -0.698 31.131 31.823 0.010 0.000 0.651 64 V HN 0.545 nan 8.190 nan 0.000 0.450 65 D N -0.664 119.739 120.400 0.004 0.000 2.116 65 D HA -0.226 4.412 4.640 -0.003 0.000 0.193 65 D C 2.258 178.560 176.300 0.003 0.000 0.998 65 D CA 1.497 55.495 54.000 -0.003 0.000 0.836 65 D CB -0.108 40.682 40.800 -0.016 0.000 0.951 65 D HN 0.468 nan 8.370 nan 0.000 0.449 66 Q N -0.450 119.357 119.800 0.013 0.000 2.432 66 Q HA 0.012 4.350 4.340 -0.003 0.000 0.205 66 Q C 1.515 177.527 176.000 0.019 0.000 0.945 66 Q CA 0.244 56.059 55.803 0.019 0.000 0.924 66 Q CB 0.452 29.211 28.738 0.035 0.000 1.016 66 Q HN 0.138 nan 8.270 nan 0.000 0.503 67 V N 0.405 120.327 119.914 0.015 0.000 3.129 67 V HA -0.078 4.040 4.120 -0.003 0.000 0.259 67 V C 0.519 176.616 176.094 0.005 0.000 1.116 67 V CA 0.779 63.085 62.300 0.010 0.000 1.127 67 V CB -0.141 31.686 31.823 0.005 0.000 0.742 67 V HN 0.375 nan 8.190 nan 0.000 0.474 68 K N -0.066 120.336 120.400 0.004 0.000 3.048 68 K HA -0.248 4.071 4.320 -0.003 0.000 0.274 68 K C 0.997 177.596 176.600 -0.000 0.000 1.098 68 K CA 0.925 57.212 56.287 0.001 0.000 0.807 68 K CB -1.863 30.638 32.500 0.002 0.000 1.217 68 K HN 0.849 nan 8.250 nan 0.000 0.477 69 G N -0.582 108.217 108.800 -0.001 0.000 2.168 69 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.257 69 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.257 69 G C 0.862 175.759 174.900 -0.005 0.000 0.997 69 G CA 0.815 45.913 45.100 -0.003 0.000 0.708 69 G HN 0.474 nan 8.290 nan 0.000 0.520 70 R N -1.014 119.484 120.500 -0.005 0.000 2.148 70 R HA 0.353 4.691 4.340 -0.003 0.000 0.227 70 R C 1.204 177.497 176.300 -0.012 0.000 1.103 70 R CA 1.067 57.163 56.100 -0.007 0.000 0.983 70 R CB 0.237 30.534 30.300 -0.005 0.000 0.874 70 R HN 0.548 nan 8.270 nan 0.000 0.451 71 I N 0.078 120.639 120.570 -0.014 0.000 2.802 71 I HA 0.308 4.476 4.170 -0.003 0.000 0.298 71 I C -2.572 173.529 176.117 -0.027 0.000 1.176 71 I CA -2.966 58.320 61.300 -0.024 0.000 1.025 71 I CB 2.793 40.776 38.000 -0.028 0.000 1.243 71 I HN -0.221 nan 8.210 nan 0.000 0.424 72 P HA 0.215 nan 4.420 nan 0.000 0.275 72 P C -1.309 175.964 177.300 -0.046 0.000 1.228 72 P CA -0.266 62.812 63.100 -0.037 0.000 0.786 72 P CB 0.796 32.470 31.700 -0.043 0.000 0.927 73 V N 4.293 124.187 119.914 -0.034 0.000 2.350 73 V HA 0.289 4.408 4.120 -0.003 0.000 0.285 73 V C 0.063 176.136 176.094 -0.033 0.000 1.014 73 V CA -0.422 61.857 62.300 -0.035 0.000 0.831 73 V CB 0.924 32.737 31.823 -0.015 0.000 1.000 73 V HN 0.354 nan 8.190 nan 0.000 0.433 74 I N 4.488 125.026 120.570 -0.054 0.000 2.315 74 I HA 0.673 4.841 4.170 -0.003 0.000 0.291 74 I C 0.591 176.692 176.117 -0.027 0.000 1.006 74 I CA 0.140 61.411 61.300 -0.048 0.000 1.265 74 I CB 1.624 39.568 38.000 -0.094 0.000 1.387 74 I HN 0.675 nan 8.210 nan 0.000 0.475 75 A N 4.656 127.483 122.820 0.012 0.000 2.324 75 A HA 0.814 5.132 4.320 -0.003 0.000 0.330 75 A C 0.270 177.905 177.584 0.084 0.000 1.165 75 A CA -0.543 51.519 52.037 0.041 0.000 0.813 75 A CB 0.735 19.780 19.000 0.075 0.000 1.197 75 A HN 0.777 nan 8.150 nan 0.000 0.484 76 G N 0.182 109.043 108.800 0.102 0.000 2.390 76 G HA2 0.463 4.421 3.960 -0.003 0.000 0.270 76 G HA3 0.463 4.421 3.960 -0.003 0.000 0.270 76 G C 0.439 175.500 174.900 0.268 0.000 1.211 76 G CA 0.481 45.680 45.100 0.164 0.000 0.842 76 G HN 1.458 nan 8.290 nan 0.000 0.519 77 T N -0.963 113.730 114.554 0.231 0.000 3.684 77 T HA 0.332 4.680 4.350 -0.003 0.000 0.317 77 T C 0.633 175.432 174.700 0.165 0.000 0.922 77 T CA 0.212 62.423 62.100 0.186 0.000 0.999 77 T CB 0.043 68.992 68.868 0.135 0.000 1.204 77 T HN 0.845 nan 8.240 nan 0.000 0.534 78 G N 0.670 109.607 108.800 0.227 0.000 2.372 78 G HA2 0.697 4.655 3.960 -0.003 0.000 0.283 78 G HA3 0.697 4.655 3.960 -0.003 0.000 0.283 78 G C -0.278 174.756 174.900 0.224 0.000 1.177 78 G CA -0.192 45.052 45.100 0.240 0.000 0.842 78 G HN 0.807 nan 8.290 nan 0.000 0.503 79 A N 1.941 124.834 122.820 0.122 0.000 2.479 79 A HA 0.635 4.953 4.320 -0.003 0.000 0.296 79 A C 0.759 178.199 177.584 -0.239 0.000 1.121 79 A CA -0.727 51.339 52.037 0.047 0.000 0.743 79 A CB 1.356 20.382 19.000 0.043 0.000 1.323 79 A HN 0.705 nan 8.150 nan 0.000 0.415 80 N N 0.108 118.510 118.700 -0.496 0.000 2.398 80 N HA 0.017 4.755 4.740 -0.003 0.000 0.188 80 N C 0.154 175.480 175.510 -0.307 0.000 1.122 80 N CA 0.757 53.430 53.050 -0.629 0.000 0.866 80 N CB 0.359 38.355 38.487 -0.818 0.000 0.970 80 N HN 0.403 nan 8.380 nan 0.000 0.462 81 S N -0.877 114.730 115.700 -0.155 0.000 2.549 81 S HA 0.372 4.840 4.470 -0.003 0.000 0.297 81 S C 0.780 175.371 174.600 -0.015 0.000 1.115 81 S CA -0.510 57.641 58.200 -0.082 0.000 1.059 81 S CB 1.269 64.440 63.200 -0.047 0.000 1.046 81 S HN 0.168 nan 8.310 nan 0.000 0.506 82 T N 4.308 118.845 114.554 -0.027 0.000 2.812 82 T HA -0.009 4.339 4.350 -0.003 0.000 0.264 82 T C 1.936 176.516 174.700 -0.200 0.000 1.042 82 T CA 0.901 62.940 62.100 -0.101 0.000 1.140 82 T CB -0.145 68.605 68.868 -0.196 0.000 0.870 82 T HN 0.559 nan 8.240 nan 0.000 0.445 83 R N 1.171 121.586 120.500 -0.143 0.000 2.070 83 R HA -0.102 4.236 4.340 -0.003 0.000 0.233 83 R C 2.478 178.736 176.300 -0.070 0.000 1.137 83 R CA 1.688 57.722 56.100 -0.109 0.000 0.945 83 R CB -0.232 30.027 30.300 -0.068 0.000 0.845 83 R HN 0.627 nan 8.270 nan 0.000 0.430 84 E N 0.337 120.508 120.200 -0.048 0.000 2.347 84 E HA -0.031 4.317 4.350 -0.003 0.000 0.196 84 E C 1.810 178.389 176.600 -0.034 0.000 1.008 84 E CA 0.726 57.107 56.400 -0.032 0.000 0.852 84 E CB -0.038 29.654 29.700 -0.014 0.000 0.783 84 E HN 0.292 nan 8.360 nan 0.000 0.505 85 A N 1.528 124.322 122.820 -0.043 0.000 1.858 85 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 85 A C 2.533 180.086 177.584 -0.053 0.000 1.190 85 A CA 1.241 53.255 52.037 -0.038 0.000 0.617 85 A CB -0.852 18.099 19.000 -0.082 0.000 0.827 85 A HN 0.157 nan 8.150 nan 0.000 0.443 86 V N -0.033 119.829 119.914 -0.087 0.000 2.332 86 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 86 V C 3.052 179.136 176.094 -0.016 0.000 1.055 86 V CA 2.021 64.294 62.300 -0.045 0.000 1.038 86 V CB -1.258 30.543 31.823 -0.038 0.000 0.651 86 V HN 0.640 nan 8.190 nan 0.000 0.450 87 A N -0.128 122.677 122.820 -0.025 0.000 1.845 87 A HA -0.180 4.138 4.320 -0.003 0.000 0.215 87 A C 2.200 179.768 177.584 -0.026 0.000 1.195 87 A CA 1.969 53.994 52.037 -0.019 0.000 0.616 87 A CB -0.665 18.321 19.000 -0.024 0.000 0.832 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -0.600 120.593 121.223 -0.050 0.000 2.043 88 L HA -0.210 4.128 4.340 -0.003 0.000 0.212 88 L C 2.789 179.649 176.870 -0.017 0.000 1.075 88 L CA 1.861 56.646 54.840 -0.091 0.000 0.752 88 L CB -1.012 40.966 42.059 -0.136 0.000 0.891 88 L HN 0.384 nan 8.230 nan 0.000 0.432 89 T N -1.091 113.471 114.554 0.014 0.000 2.777 89 T HA -0.201 4.147 4.350 -0.003 0.000 0.266 89 T C 1.767 176.491 174.700 0.039 0.000 1.040 89 T CA 1.235 63.361 62.100 0.043 0.000 1.141 89 T CB -0.138 68.756 68.868 0.044 0.000 0.868 89 T HN 0.346 nan 8.240 nan 0.000 0.444 90 E N 0.626 120.841 120.200 0.025 0.000 2.160 90 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 90 E C 2.375 178.993 176.600 0.031 0.000 0.991 90 E CA 0.931 57.346 56.400 0.026 0.000 0.810 90 E CB -0.152 29.559 29.700 0.019 0.000 0.742 90 E HN 0.493 nan 8.360 nan 0.000 0.466 91 A N 1.217 124.056 122.820 0.031 0.000 1.841 91 A HA -0.097 4.221 4.320 -0.003 0.000 0.214 91 A C 2.416 180.042 177.584 0.071 0.000 1.195 91 A CA 1.627 53.692 52.037 0.047 0.000 0.611 91 A CB -0.928 18.097 19.000 0.041 0.000 0.835 91 A HN 0.322 nan 8.150 nan 0.000 0.443 92 A N -0.281 122.594 122.820 0.091 0.000 1.958 92 A HA -0.261 4.057 4.320 -0.003 0.000 0.221 92 A C 2.163 179.785 177.584 0.064 0.000 1.178 92 A CA 2.261 54.357 52.037 0.098 0.000 0.642 92 A CB -0.536 18.531 19.000 0.111 0.000 0.816 92 A HN 0.550 nan 8.150 nan 0.000 0.453 93 K N -0.362 120.069 120.400 0.052 0.000 2.148 93 K HA -0.094 4.224 4.320 -0.003 0.000 0.204 93 K C 2.079 178.699 176.600 0.033 0.000 1.050 93 K CA 1.536 57.847 56.287 0.039 0.000 0.942 93 K CB -0.131 32.390 32.500 0.035 0.000 0.724 93 K HN 0.490 nan 8.250 nan 0.000 0.446 94 S N -0.121 115.600 115.700 0.035 0.000 2.377 94 S HA -0.036 4.432 4.470 -0.003 0.000 0.223 94 S C 1.918 176.536 174.600 0.029 0.000 1.030 94 S CA 1.013 59.230 58.200 0.029 0.000 0.970 94 S CB -0.166 63.051 63.200 0.029 0.000 0.830 94 S HN 0.574 nan 8.310 nan 0.000 0.473 95 G N 0.479 109.303 108.800 0.040 0.000 2.498 95 G HA2 0.241 4.199 3.960 -0.003 0.000 0.219 95 G HA3 0.241 4.199 3.960 -0.003 0.000 0.219 95 G C 0.970 175.886 174.900 0.028 0.000 1.119 95 G CA 0.774 45.897 45.100 0.038 0.000 0.766 95 G HN 0.914 nan 8.290 nan 0.000 0.552 96 G N -1.749 107.067 108.800 0.027 0.000 2.143 96 G HA2 0.211 4.169 3.960 -0.003 0.000 0.175 96 G HA3 0.211 4.169 3.960 -0.003 0.000 0.175 96 G C 0.414 175.325 174.900 0.019 0.000 1.004 96 G CA 0.238 45.349 45.100 0.019 0.000 0.671 96 G HN 1.272 nan 8.290 nan 0.000 0.512 97 A N -0.131 122.705 122.820 0.027 0.000 2.425 97 A HA 0.563 4.881 4.320 -0.003 0.000 0.242 97 A C 0.972 178.567 177.584 0.018 0.000 1.077 97 A CA 1.018 53.069 52.037 0.023 0.000 0.781 97 A CB 0.342 19.364 19.000 0.037 0.000 1.020 97 A HN 0.197 nan 8.150 nan 0.000 0.494 98 D N -0.271 120.134 120.400 0.009 0.000 2.389 98 D HA 0.462 5.100 4.640 -0.003 0.000 0.206 98 D C 0.270 176.576 176.300 0.010 0.000 1.055 98 D CA 1.456 55.460 54.000 0.007 0.000 0.856 98 D CB 0.504 41.303 40.800 -0.003 0.000 0.957 98 D HN 0.850 nan 8.370 nan 0.000 0.509 99 A N -0.801 122.026 122.820 0.012 0.000 2.549 99 A HA 0.563 4.881 4.320 -0.003 0.000 0.291 99 A C -1.541 176.060 177.584 0.027 0.000 1.034 99 A CA -0.809 51.240 52.037 0.019 0.000 0.655 99 A CB 0.634 19.639 19.000 0.008 0.000 1.299 99 A HN 0.114 nan 8.150 nan 0.000 0.427 100 C N 0.215 119.542 119.300 0.045 0.000 2.561 100 C HA 0.788 5.246 4.460 -0.003 0.000 0.319 100 C C -0.524 174.510 174.990 0.073 0.000 1.198 100 C CA -0.498 58.559 59.018 0.065 0.000 1.665 100 C CB 1.074 28.867 27.740 0.090 0.000 2.258 100 C HN 0.903 nan 8.230 nan 0.000 0.493 101 L N 3.253 124.524 121.223 0.080 0.000 2.287 101 L HA 0.751 5.089 4.340 -0.003 0.000 0.287 101 L C -1.203 175.782 176.870 0.191 0.000 1.022 101 L CA -0.001 54.894 54.840 0.092 0.000 0.814 101 L CB 0.633 42.696 42.059 0.006 0.000 1.217 101 L HN 0.539 nan 8.230 nan 0.000 0.420 102 L N 6.056 127.440 121.223 0.267 0.000 2.349 102 L HA 0.529 4.867 4.340 -0.003 0.000 0.278 102 L C -0.135 177.030 176.870 0.492 0.000 0.996 102 L CA -0.400 54.666 54.840 0.376 0.000 0.825 102 L CB 1.705 44.026 42.059 0.437 0.000 1.243 102 L HN 0.360 nan 8.230 nan 0.000 0.412 103 V N 2.680 122.873 119.914 0.466 0.000 2.775 103 V HA 0.360 4.478 4.120 -0.003 0.000 0.299 103 V C 0.616 176.934 176.094 0.373 0.000 1.062 103 V CA -0.224 62.312 62.300 0.394 0.000 1.063 103 V CB 1.724 33.745 31.823 0.330 0.000 0.994 103 V HN 0.957 nan 8.190 nan 0.000 0.483 104 T N 5.599 120.340 114.554 0.311 0.000 2.930 104 T HA 0.277 4.625 4.350 -0.003 0.000 0.306 104 T C -2.552 172.146 174.700 -0.004 0.000 1.045 104 T CA -1.238 61.037 62.100 0.292 0.000 1.134 104 T CB 0.697 69.697 68.868 0.220 0.000 0.961 104 T HN 0.608 nan 8.240 nan 0.000 0.545 105 P HA 0.056 nan 4.420 nan 0.000 0.258 105 P C -0.615 176.514 177.300 -0.286 0.000 1.172 105 P CA 0.205 63.029 63.100 -0.459 0.000 0.762 105 P CB -0.292 31.055 31.700 -0.589 0.000 0.764 106 Y N 2.676 122.963 120.300 -0.021 0.000 2.354 106 Y HA 0.382 4.930 4.550 -0.003 0.000 0.322 106 Y C 1.518 177.480 175.900 0.103 0.000 1.253 106 Y CA -1.249 56.869 58.100 0.030 0.000 1.272 106 Y CB -0.034 38.449 38.460 0.039 0.000 1.255 106 Y HN 0.467 nan 8.280 nan 0.000 0.500 107 Y N 1.005 121.404 120.300 0.164 0.000 2.902 107 Y HA -0.427 4.123 4.550 -0.000 0.000 0.486 107 Y C 1.071 176.981 175.900 0.018 0.000 1.163 107 Y CA 2.218 60.375 58.100 0.094 0.000 2.765 107 Y CB -1.612 36.930 38.460 0.137 0.000 0.870 107 Y HN 0.863 nan 8.280 nan 0.000 0.536 108 N N 1.290 119.934 118.700 -0.094 0.000 2.270 108 N HA 0.059 4.797 4.740 -0.003 0.000 0.198 108 N C -0.332 175.088 175.510 -0.149 0.000 1.117 108 N CA 0.744 53.669 53.050 -0.208 0.000 0.845 108 N CB -0.213 38.171 38.487 -0.171 0.000 0.980 108 N HN 0.540 nan 8.380 nan 0.000 0.486 109 K N 0.835 121.175 120.400 -0.100 0.000 4.444 109 K HA -0.148 4.170 4.320 -0.003 0.000 0.281 109 K C -1.902 174.652 176.600 -0.075 0.000 0.817 109 K CA 0.060 56.304 56.287 -0.071 0.000 0.793 109 K CB -0.973 31.492 32.500 -0.059 0.000 1.784 109 K HN 0.330 nan 8.250 nan 0.000 0.424 110 P HA -0.067 nan 4.420 nan 0.000 0.276 110 P C 0.413 177.694 177.300 -0.032 0.000 1.264 110 P CA 0.116 63.174 63.100 -0.071 0.000 0.815 110 P CB 0.461 32.105 31.700 -0.094 0.000 1.121 111 T N 0.530 115.075 114.554 -0.014 0.000 2.902 111 T HA 0.083 4.431 4.350 -0.003 0.000 0.280 111 T C 1.342 176.063 174.700 0.034 0.000 0.992 111 T CA -0.503 61.601 62.100 0.007 0.000 1.015 111 T CB 0.560 69.436 68.868 0.013 0.000 1.044 111 T HN 0.259 nan 8.240 nan 0.000 0.520 112 Q N 0.848 120.673 119.800 0.043 0.000 2.119 112 Q HA -0.115 4.223 4.340 -0.003 0.000 0.201 112 Q C 2.116 178.184 176.000 0.114 0.000 0.972 112 Q CA 1.320 57.167 55.803 0.073 0.000 0.847 112 Q CB -0.274 28.495 28.738 0.051 0.000 0.903 112 Q HN 0.665 nan 8.270 nan 0.000 0.433 113 E N 0.238 120.491 120.200 0.088 0.000 2.204 113 E HA -0.111 4.237 4.350 -0.003 0.000 0.195 113 E C 1.842 178.542 176.600 0.166 0.000 0.990 113 E CA 1.420 57.894 56.400 0.123 0.000 0.821 113 E CB -0.549 29.193 29.700 0.070 0.000 0.750 113 E HN 0.375 nan 8.360 nan 0.000 0.477 114 G N -0.073 108.788 108.800 0.101 0.000 2.403 114 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 114 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 114 G C 1.623 176.575 174.900 0.085 0.000 1.154 114 G CA 0.723 45.864 45.100 0.069 0.000 0.784 114 G HN 0.247 nan 8.290 nan 0.000 0.538 115 M N -0.771 118.898 119.600 0.116 0.000 2.080 115 M HA -0.033 4.445 4.480 -0.003 0.000 0.260 115 M C 2.319 178.819 176.300 0.333 0.000 1.068 115 M CA 1.490 56.904 55.300 0.191 0.000 1.109 115 M CB -0.348 32.411 32.600 0.265 0.000 1.342 115 M HN 0.363 nan 8.290 nan 0.000 0.405 116 Y N 1.030 121.456 120.300 0.209 0.000 2.128 116 Y HA -0.312 4.235 4.550 -0.005 0.000 0.284 116 Y C 2.395 178.403 175.900 0.180 0.000 1.154 116 Y CA 1.773 59.993 58.100 0.201 0.000 1.149 116 Y CB -0.319 38.208 38.460 0.112 0.000 0.976 116 Y HN 0.228 nan 8.280 nan 0.000 0.505 117 Q N -0.854 118.973 119.800 0.044 0.000 2.170 117 Q HA -0.235 4.103 4.340 -0.003 0.000 0.203 117 Q C 2.089 178.060 176.000 -0.049 0.000 0.976 117 Q CA 1.830 57.608 55.803 -0.041 0.000 0.858 117 Q CB -0.662 28.135 28.738 0.099 0.000 0.907 117 Q HN 0.716 nan 8.270 nan 0.000 0.433 118 H N 0.258 119.245 119.070 -0.139 0.000 2.256 118 H HA -0.143 4.411 4.556 -0.003 0.000 0.299 118 H C 1.652 176.818 175.328 -0.269 0.000 1.071 118 H CA 1.985 57.870 56.048 -0.270 0.000 1.280 118 H CB -0.389 29.106 29.762 -0.445 0.000 1.370 118 H HN 0.093 nan 8.280 nan 0.000 0.490 119 F N 0.658 120.543 119.950 -0.108 0.000 2.134 119 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 119 F C 2.998 178.694 175.800 -0.173 0.000 1.097 119 F CA 1.553 59.459 58.000 -0.157 0.000 1.264 119 F CB -0.583 38.414 39.000 -0.005 0.000 1.001 119 F HN 0.160 nan 8.300 nan 0.000 0.479 120 R N -0.196 120.244 120.500 -0.099 0.000 2.094 120 R HA -0.266 4.072 4.340 -0.003 0.000 0.239 120 R C 2.276 178.547 176.300 -0.049 0.000 1.137 120 R CA 2.268 58.262 56.100 -0.177 0.000 0.943 120 R CB -0.942 29.080 30.300 -0.463 0.000 0.850 120 R HN 0.438 nan 8.270 nan 0.000 0.433 121 H N 0.046 119.019 119.070 -0.162 0.000 2.289 121 H HA -0.136 4.418 4.556 -0.004 0.000 0.296 121 H C 2.165 177.427 175.328 -0.111 0.000 1.091 121 H CA 2.434 58.409 56.048 -0.122 0.000 1.274 121 H CB -0.181 29.504 29.762 -0.129 0.000 1.364 121 H HN 0.263 nan 8.280 nan 0.000 0.490 122 I N 0.658 121.293 120.570 0.108 0.000 2.423 122 I HA -0.262 3.906 4.170 -0.003 0.000 0.254 122 I C 2.614 178.767 176.117 0.060 0.000 1.151 122 I CA 0.904 62.229 61.300 0.042 0.000 1.421 122 I CB -0.364 37.562 38.000 -0.124 0.000 1.079 122 I HN 0.458 nan 8.210 nan 0.000 0.431 123 A N 0.085 122.936 122.820 0.052 0.000 2.072 123 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 123 A C 1.994 179.592 177.584 0.023 0.000 1.156 123 A CA 0.826 52.892 52.037 0.048 0.000 0.701 123 A CB -0.245 18.787 19.000 0.053 0.000 0.816 123 A HN 0.432 nan 8.150 nan 0.000 0.458 124 E N -0.898 119.301 120.200 -0.002 0.000 2.474 124 E HA 0.284 4.632 4.350 -0.003 0.000 0.195 124 E C 1.342 177.916 176.600 -0.043 0.000 1.039 124 E CA 0.396 56.775 56.400 -0.035 0.000 0.881 124 E CB 0.319 29.970 29.700 -0.081 0.000 0.970 124 E HN 0.563 nan 8.360 nan 0.000 0.486 125 A N 0.519 123.335 122.820 -0.005 0.000 2.259 125 A HA 0.201 4.519 4.320 -0.003 0.000 0.213 125 A C 0.544 178.142 177.584 0.024 0.000 1.209 125 A CA 0.114 52.157 52.037 0.009 0.000 0.910 125 A CB 0.937 19.984 19.000 0.078 0.000 0.946 125 A HN 0.036 nan 8.150 nan 0.000 0.497 126 V N 0.587 120.519 119.914 0.030 0.000 2.509 126 V HA 0.573 4.691 4.120 -0.003 0.000 0.289 126 V C 0.000 176.112 176.094 0.030 0.000 1.026 126 V CA -0.738 61.580 62.300 0.030 0.000 0.872 126 V CB 0.890 32.735 31.823 0.036 0.000 1.017 126 V HN 0.417 nan 8.190 nan 0.000 0.436 127 A N 6.288 129.123 122.820 0.024 0.000 2.545 127 A HA 0.733 5.051 4.320 -0.003 0.000 0.297 127 A C -0.328 177.273 177.584 0.029 0.000 1.340 127 A CA 0.284 52.336 52.037 0.025 0.000 1.016 127 A CB -0.414 18.597 19.000 0.019 0.000 1.122 127 A HN 1.116 nan 8.150 nan 0.000 0.537 128 I N 3.580 124.171 120.570 0.035 0.000 2.728 128 I HA 0.297 4.465 4.170 -0.003 0.000 0.286 128 I C -2.771 173.372 176.117 0.043 0.000 1.623 128 I CA -1.875 59.447 61.300 0.036 0.000 1.048 128 I CB 2.396 40.419 38.000 0.037 0.000 1.474 128 I HN 0.378 nan 8.210 nan 0.000 0.439 129 P HA -0.005 nan 4.420 nan 0.000 0.266 129 P C -1.625 175.706 177.300 0.053 0.000 1.180 129 P CA 0.347 63.473 63.100 0.044 0.000 0.765 129 P CB 0.351 32.071 31.700 0.033 0.000 0.806 130 Q N 1.878 121.715 119.800 0.062 0.000 2.372 130 Q HA 0.599 4.937 4.340 -0.003 0.000 0.273 130 Q C -0.487 175.550 176.000 0.062 0.000 1.078 130 Q CA -0.772 55.078 55.803 0.077 0.000 0.806 130 Q CB 2.356 31.156 28.738 0.104 0.000 1.332 130 Q HN 0.438 nan 8.270 nan 0.000 0.435 131 I N 2.872 123.483 120.570 0.069 0.000 2.410 131 I HA 0.291 4.459 4.170 -0.003 0.000 0.286 131 I C -0.209 175.954 176.117 0.076 0.000 1.009 131 I CA -0.737 60.598 61.300 0.058 0.000 1.111 131 I CB 1.303 39.350 38.000 0.080 0.000 1.262 131 I HN 0.375 nan 8.210 nan 0.000 0.443 132 L N 6.097 127.334 121.223 0.023 0.000 2.456 132 L HA 0.097 4.435 4.340 -0.003 0.000 0.272 132 L C -0.688 176.274 176.870 0.152 0.000 1.189 132 L CA 0.211 55.031 54.840 -0.032 0.000 0.846 132 L CB 0.171 42.123 42.059 -0.178 0.000 1.111 132 L HN 0.460 nan 8.230 nan 0.000 0.475 133 Y N 3.656 123.986 120.300 0.049 0.000 2.331 133 Y HA 0.389 4.938 4.550 -0.002 0.000 0.334 133 Y C -0.694 175.270 175.900 0.106 0.000 0.960 133 Y CA -1.828 56.328 58.100 0.094 0.000 1.130 133 Y CB 1.422 39.961 38.460 0.131 0.000 1.164 133 Y HN 0.549 nan 8.280 nan 0.000 0.458 134 N N 4.167 123.001 118.700 0.224 0.000 2.407 134 N HA 0.561 5.299 4.740 -0.003 0.000 0.277 134 N C -2.042 173.417 175.510 -0.085 0.000 0.995 134 N CA -0.335 52.725 53.050 0.017 0.000 0.903 134 N CB 1.610 40.138 38.487 0.069 0.000 1.218 134 N HN 0.433 nan 8.380 nan 0.000 0.487 135 V N 6.478 126.272 119.914 -0.200 0.000 2.818 135 V HA 0.411 4.529 4.120 -0.003 0.000 0.256 135 V C -2.334 173.705 176.094 -0.093 0.000 0.925 135 V CA -1.307 60.894 62.300 -0.166 0.000 0.908 135 V CB 1.834 33.446 31.823 -0.352 0.000 1.052 135 V HN 0.638 nan 8.190 nan 0.000 0.498 136 P HA 0.121 nan 4.420 nan 0.000 0.233 136 P C 1.471 178.769 177.300 -0.004 0.000 1.167 136 P CA 1.202 64.296 63.100 -0.010 0.000 0.770 136 P CB 0.237 31.937 31.700 0.000 0.000 0.837 137 G N -0.459 108.334 108.800 -0.011 0.000 2.679 137 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.212 137 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.212 137 G C 1.563 176.466 174.900 0.004 0.000 1.137 137 G CA 0.255 45.353 45.100 -0.003 0.000 0.787 137 G HN 0.255 nan 8.290 nan 0.000 0.534 138 R N -1.411 119.087 120.500 -0.003 0.000 2.573 138 R HA 0.049 4.387 4.340 -0.003 0.000 0.224 138 R C 2.258 178.576 176.300 0.029 0.000 0.904 138 R CA 0.981 57.084 56.100 0.004 0.000 0.995 138 R CB 0.183 30.476 30.300 -0.012 0.000 1.430 138 R HN 0.335 nan 8.270 nan 0.000 0.631 139 T N -2.190 112.388 114.554 0.041 0.000 3.060 139 T HA 0.093 4.441 4.350 -0.003 0.000 0.249 139 T C 0.672 175.424 174.700 0.087 0.000 1.079 139 T CA 0.318 62.483 62.100 0.109 0.000 1.013 139 T CB 0.259 69.183 68.868 0.093 0.000 0.975 139 T HN -0.010 nan 8.240 nan 0.000 0.518 140 S N -0.189 115.543 115.700 0.053 0.000 3.533 140 S HA -0.155 4.313 4.470 -0.003 0.000 0.347 140 S C 0.058 174.674 174.600 0.026 0.000 1.101 140 S CA 0.587 58.811 58.200 0.040 0.000 1.009 140 S CB -2.255 60.978 63.200 0.055 0.000 0.916 140 S HN 0.868 nan 8.310 nan 0.000 0.496 141 C N 1.303 120.617 119.300 0.023 0.000 2.642 141 C HA 0.517 4.975 4.460 -0.003 0.000 0.344 141 C C -1.211 173.790 174.990 0.017 0.000 1.110 141 C CA -0.814 58.214 59.018 0.016 0.000 1.298 141 C CB 1.673 29.421 27.740 0.014 0.000 1.827 141 C HN 0.521 nan 8.230 nan 0.000 0.467 142 D N 4.319 124.731 120.400 0.019 0.000 2.440 142 D HA 0.301 4.939 4.640 -0.003 0.000 0.239 142 D C -0.368 175.953 176.300 0.036 0.000 1.084 142 D CA -0.087 53.927 54.000 0.023 0.000 0.843 142 D CB 1.329 42.139 40.800 0.017 0.000 1.097 142 D HN 0.685 nan 8.370 nan 0.000 0.531 143 M N 5.769 125.398 119.600 0.048 0.000 2.264 143 M HA 0.245 4.723 4.480 -0.003 0.000 0.340 143 M C -0.613 175.715 176.300 0.046 0.000 1.420 143 M CA -0.412 54.927 55.300 0.064 0.000 1.254 143 M CB 0.066 32.717 32.600 0.086 0.000 1.575 143 M HN 0.289 nan 8.290 nan 0.000 0.452 144 L N 6.859 128.105 121.223 0.038 0.000 2.472 144 L HA 0.029 4.367 4.340 -0.003 0.000 0.273 144 L C -1.563 175.319 176.870 0.021 0.000 1.254 144 L CA -1.039 53.816 54.840 0.025 0.000 0.823 144 L CB -0.152 41.918 42.059 0.018 0.000 1.096 144 L HN 0.533 nan 8.230 nan 0.000 0.521 145 P HA -0.106 nan 4.420 nan 0.000 0.221 145 P C 0.805 178.097 177.300 -0.014 0.000 1.150 145 P CA 0.891 63.992 63.100 0.001 0.000 0.800 145 P CB 0.272 31.972 31.700 -0.000 0.000 0.787 146 E N -1.171 119.022 120.200 -0.012 0.000 2.072 146 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 146 E C 1.851 178.438 176.600 -0.022 0.000 0.985 146 E CA 1.467 57.852 56.400 -0.025 0.000 0.801 146 E CB -1.586 28.100 29.700 -0.024 0.000 0.750 146 E HN 0.182 nan 8.360 nan 0.000 0.452 147 T N 0.203 114.761 114.554 0.007 0.000 2.962 147 T HA -0.053 4.295 4.350 -0.003 0.000 0.270 147 T C 1.862 176.587 174.700 0.042 0.000 1.088 147 T CA 0.780 62.907 62.100 0.045 0.000 1.127 147 T CB -0.061 68.859 68.868 0.086 0.000 0.883 147 T HN -0.032 nan 8.240 nan 0.000 0.493 148 V N 1.011 120.925 119.914 0.000 0.000 2.446 148 V HA -0.046 4.072 4.120 -0.003 0.000 0.244 148 V C 2.553 178.566 176.094 -0.135 0.000 1.039 148 V CA 1.153 63.431 62.300 -0.036 0.000 1.045 148 V CB -0.404 31.415 31.823 -0.008 0.000 0.681 148 V HN 0.444 nan 8.190 nan 0.000 0.459 149 E N 0.468 120.595 120.200 -0.121 0.000 2.038 149 E HA -0.298 4.050 4.350 -0.003 0.000 0.195 149 E C 2.470 178.975 176.600 -0.158 0.000 1.000 149 E CA 1.724 58.025 56.400 -0.165 0.000 0.803 149 E CB -0.095 29.544 29.700 -0.103 0.000 0.750 149 E HN 0.405 nan 8.360 nan 0.000 0.448 150 R N 0.105 120.555 120.500 -0.084 0.000 2.105 150 R HA -0.121 4.217 4.340 -0.003 0.000 0.239 150 R C 2.435 178.774 176.300 0.066 0.000 1.135 150 R CA 1.058 57.132 56.100 -0.042 0.000 0.967 150 R CB -0.060 30.192 30.300 -0.081 0.000 0.861 150 R HN 0.195 nan 8.270 nan 0.000 0.442 151 L N -0.065 121.199 121.223 0.068 0.000 2.209 151 L HA -0.039 4.299 4.340 -0.003 0.000 0.207 151 L C 2.410 179.232 176.870 -0.079 0.000 1.094 151 L CA 0.887 55.779 54.840 0.086 0.000 0.790 151 L CB -0.189 41.914 42.059 0.074 0.000 0.932 151 L HN 0.285 nan 8.230 nan 0.000 0.447 152 S N 0.038 115.518 115.700 -0.367 0.000 2.465 152 S HA -0.192 4.276 4.470 -0.003 0.000 0.241 152 S C 1.523 175.922 174.600 -0.336 0.000 1.000 152 S CA 0.961 58.642 58.200 -0.866 0.000 0.964 152 S CB -0.322 61.884 63.200 -1.656 0.000 0.763 152 S HN 0.412 nan 8.310 nan 0.000 0.512 153 K N 1.059 121.361 120.400 -0.162 0.000 2.469 153 K HA 0.297 4.615 4.320 -0.003 0.000 0.201 153 K C -0.722 175.890 176.600 0.020 0.000 1.028 153 K CA -0.122 56.132 56.287 -0.055 0.000 1.170 153 K CB 0.564 33.036 32.500 -0.046 0.000 0.874 153 K HN 0.247 nan 8.250 nan 0.000 0.507 154 V N 2.172 122.112 119.914 0.043 0.000 2.394 154 V HA 0.093 4.212 4.120 -0.003 0.000 0.282 154 V C -1.482 174.654 176.094 0.069 0.000 1.031 154 V CA -1.750 60.589 62.300 0.065 0.000 0.881 154 V CB 1.460 33.322 31.823 0.066 0.000 0.982 154 V HN 0.026 nan 8.190 nan 0.000 0.451 155 P HA -0.260 nan 4.420 nan 0.000 0.229 155 P C 0.480 177.817 177.300 0.062 0.000 1.073 155 P CA 2.460 65.591 63.100 0.052 0.000 1.022 155 P CB -0.022 31.701 31.700 0.037 0.000 0.752 156 N N -2.272 116.467 118.700 0.064 0.000 2.535 156 N HA 0.304 5.042 4.740 -0.003 0.000 0.294 156 N C -0.570 174.991 175.510 0.086 0.000 1.408 156 N CA -0.219 52.872 53.050 0.068 0.000 0.927 156 N CB -0.359 38.159 38.487 0.051 0.000 1.276 156 N HN 0.082 nan 8.380 nan 0.000 0.505 157 I N 1.414 122.056 120.570 0.121 0.000 2.354 157 I HA 0.246 4.414 4.170 -0.003 0.000 0.286 157 I C 0.401 176.655 176.117 0.229 0.000 1.007 157 I CA -0.999 60.400 61.300 0.164 0.000 1.167 157 I CB 1.179 39.292 38.000 0.188 0.000 1.320 157 I HN 0.292 nan 8.210 nan 0.000 0.458 158 I N 2.501 123.114 120.570 0.071 0.000 4.018 158 I HA 0.649 4.817 4.170 -0.003 0.000 0.337 158 I C 0.654 176.428 176.117 -0.573 0.000 1.327 158 I CA -0.074 61.177 61.300 -0.082 0.000 1.100 158 I CB 0.303 38.285 38.000 -0.032 0.000 1.025 158 I HN 0.506 nan 8.210 nan 0.000 0.396 159 G N 0.568 108.883 108.800 -0.809 0.000 2.340 159 G HA2 0.550 4.508 3.960 -0.003 0.000 0.299 159 G HA3 0.550 4.508 3.960 -0.003 0.000 0.299 159 G C -2.140 172.431 174.900 -0.548 0.000 1.291 159 G CA -0.424 43.944 45.100 -1.220 0.000 0.841 159 G HN 0.205 nan 8.290 nan 0.000 0.500 160 I N -0.313 120.041 120.570 -0.360 0.000 2.752 160 I HA 0.625 4.793 4.170 -0.003 0.000 0.295 160 I C -0.920 175.241 176.117 0.073 0.000 1.219 160 I CA -0.946 60.342 61.300 -0.021 0.000 1.030 160 I CB 2.174 40.236 38.000 0.103 0.000 1.259 160 I HN 0.514 nan 8.210 nan 0.000 0.423 161 K N 6.254 126.753 120.400 0.166 0.000 2.253 161 K HA 0.307 4.625 4.320 -0.003 0.000 0.277 161 K C -0.872 175.864 176.600 0.226 0.000 1.053 161 K CA -0.429 55.965 56.287 0.177 0.000 0.892 161 K CB 0.893 33.406 32.500 0.022 0.000 1.102 161 K HN 0.444 nan 8.250 nan 0.000 0.469 162 E N 3.452 123.748 120.200 0.160 0.000 2.092 162 E HA 0.229 4.577 4.350 -0.003 0.000 0.271 162 E C -0.299 176.380 176.600 0.130 0.000 0.919 162 E CA -0.133 56.349 56.400 0.138 0.000 0.760 162 E CB 1.750 31.499 29.700 0.082 0.000 1.106 162 E HN 0.788 nan 8.360 nan 0.000 0.408 163 A N 2.657 125.572 122.820 0.158 0.000 2.115 163 A HA -0.056 4.262 4.320 -0.003 0.000 0.211 163 A C 1.855 179.465 177.584 0.043 0.000 1.169 163 A CA 0.970 53.080 52.037 0.122 0.000 0.787 163 A CB -0.297 18.825 19.000 0.202 0.000 0.858 163 A HN 0.615 nan 8.150 nan 0.000 0.474 164 T N -2.535 112.040 114.554 0.035 0.000 2.836 164 T HA -0.025 4.323 4.350 -0.003 0.000 0.268 164 T C 1.771 176.468 174.700 -0.005 0.000 1.080 164 T CA 1.577 63.683 62.100 0.011 0.000 1.128 164 T CB -1.014 67.862 68.868 0.014 0.000 0.839 164 T HN 1.725 nan 8.240 nan 0.000 0.507 165 G N 1.528 110.324 108.800 -0.005 0.000 2.175 165 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.265 165 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.265 165 G C -0.146 174.747 174.900 -0.011 0.000 0.979 165 G CA 0.390 45.478 45.100 -0.020 0.000 0.663 165 G HN 0.849 nan 8.290 nan 0.000 0.533 166 D N 0.388 120.787 120.400 -0.002 0.000 2.428 166 D HA 0.364 5.002 4.640 -0.003 0.000 0.221 166 D C 1.789 178.092 176.300 0.004 0.000 1.123 166 D CA -0.643 53.357 54.000 0.000 0.000 0.869 166 D CB 0.388 41.190 40.800 0.002 0.000 1.032 166 D HN 0.184 nan 8.370 nan 0.000 0.506 167 L N 3.049 124.274 121.223 0.002 0.000 2.127 167 L HA -0.221 4.117 4.340 -0.003 0.000 0.211 167 L C 2.439 179.313 176.870 0.006 0.000 1.089 167 L CA 1.039 55.882 54.840 0.004 0.000 0.757 167 L CB -0.210 41.851 42.059 0.003 0.000 0.899 167 L HN 0.435 nan 8.230 nan 0.000 0.434 168 Q N -0.478 119.325 119.800 0.005 0.000 2.224 168 Q HA -0.150 4.188 4.340 -0.003 0.000 0.203 168 Q C 2.301 178.305 176.000 0.006 0.000 0.970 168 Q CA 1.172 56.978 55.803 0.005 0.000 0.865 168 Q CB -0.023 28.717 28.738 0.003 0.000 0.922 168 Q HN 0.157 nan 8.270 nan 0.000 0.445 169 R N -0.151 120.354 120.500 0.008 0.000 2.070 169 R HA 0.047 4.385 4.340 -0.003 0.000 0.232 169 R C 0.238 176.547 176.300 0.015 0.000 1.138 169 R CA 1.244 57.352 56.100 0.012 0.000 0.936 169 R CB -0.730 29.580 30.300 0.015 0.000 0.839 169 R HN 0.177 nan 8.270 nan 0.000 0.429 170 A N 1.276 124.105 122.820 0.015 0.000 2.990 170 A HA 0.154 4.472 4.320 -0.003 0.000 0.282 170 A C 0.795 178.385 177.584 0.011 0.000 1.688 170 A CA 0.319 52.365 52.037 0.016 0.000 1.391 170 A CB -0.132 18.878 19.000 0.016 0.000 1.112 170 A HN 0.385 nan 8.150 nan 0.000 0.588 171 K N -0.210 120.196 120.400 0.010 0.000 1.615 171 K HA -0.023 4.295 4.320 -0.003 0.000 0.100 171 K C 1.019 177.623 176.600 0.005 0.000 2.253 171 K CA 0.479 56.770 56.287 0.007 0.000 1.055 171 K CB -0.156 32.347 32.500 0.005 0.000 2.464 171 K HN 0.524 nan 8.250 nan 0.000 0.379 172 E N 0.876 121.080 120.200 0.006 0.000 2.140 172 E HA -0.009 4.340 4.350 -0.003 0.000 0.191 172 E C 1.604 178.206 176.600 0.003 0.000 0.973 172 E CA 0.892 57.294 56.400 0.002 0.000 0.829 172 E CB 0.538 30.240 29.700 0.002 0.000 0.781 172 E HN 0.086 nan 8.360 nan 0.000 0.466 173 V N 1.347 121.267 119.914 0.011 0.000 2.270 173 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 173 V C 2.394 178.502 176.094 0.025 0.000 1.043 173 V CA 1.387 63.699 62.300 0.020 0.000 1.014 173 V CB -0.379 31.468 31.823 0.040 0.000 0.645 173 V HN 0.245 nan 8.190 nan 0.000 0.447 174 I N -0.097 120.487 120.570 0.025 0.000 2.248 174 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 174 I C 2.558 178.684 176.117 0.014 0.000 1.107 174 I CA 1.610 62.925 61.300 0.024 0.000 1.373 174 I CB -0.225 37.782 38.000 0.011 0.000 1.055 174 I HN 0.318 nan 8.210 nan 0.000 0.418 175 E N 0.694 120.897 120.200 0.005 0.000 2.031 175 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 175 E C 2.295 178.889 176.600 -0.010 0.000 0.994 175 E CA 1.458 57.857 56.400 -0.002 0.000 0.800 175 E CB -0.038 29.660 29.700 -0.004 0.000 0.752 175 E HN 0.324 nan 8.360 nan 0.000 0.447 176 R N -0.096 120.394 120.500 -0.017 0.000 2.148 176 R HA 0.009 4.347 4.340 -0.003 0.000 0.223 176 R C 0.828 177.093 176.300 -0.058 0.000 1.088 176 R CA 0.811 56.890 56.100 -0.036 0.000 0.985 176 R CB -0.294 29.982 30.300 -0.041 0.000 0.880 176 R HN 0.150 nan 8.270 nan 0.000 0.451 177 V N -1.817 118.067 119.914 -0.050 0.000 2.973 177 V HA 0.615 4.733 4.120 -0.003 0.000 0.314 177 V C 0.905 176.989 176.094 -0.017 0.000 1.066 177 V CA -0.934 61.314 62.300 -0.087 0.000 1.021 177 V CB 1.155 32.917 31.823 -0.101 0.000 1.076 177 V HN 0.143 nan 8.190 nan 0.000 0.462 178 G N 0.938 109.730 108.800 -0.014 0.000 2.590 178 G HA2 0.159 4.117 3.960 -0.003 0.000 0.276 178 G HA3 0.159 4.117 3.960 -0.003 0.000 0.276 178 G C 0.433 175.366 174.900 0.055 0.000 1.337 178 G CA -0.192 44.922 45.100 0.024 0.000 1.030 178 G HN 0.901 nan 8.290 nan 0.000 0.534 179 K N -0.529 119.895 120.400 0.041 0.000 2.365 179 K HA 0.022 4.340 4.320 -0.003 0.000 0.197 179 K C 0.519 177.141 176.600 0.037 0.000 1.042 179 K CA 1.055 57.361 56.287 0.032 0.000 0.987 179 K CB 0.282 32.794 32.500 0.019 0.000 0.779 179 K HN 0.446 nan 8.250 nan 0.000 0.484 180 D N -0.616 119.820 120.400 0.060 0.000 2.479 180 D HA 0.020 4.658 4.640 -0.003 0.000 0.218 180 D C -0.351 175.994 176.300 0.075 0.000 1.177 180 D CA -0.343 53.686 54.000 0.048 0.000 0.830 180 D CB -0.170 40.655 40.800 0.042 0.000 1.014 180 D HN -0.052 nan 8.370 nan 0.000 0.503 181 F N 1.672 121.590 119.950 -0.054 0.000 2.396 181 F HA 0.359 4.884 4.527 -0.004 0.000 0.343 181 F C -0.656 175.067 175.800 -0.129 0.000 1.104 181 F CA -1.020 56.936 58.000 -0.073 0.000 1.161 181 F CB 0.728 39.691 39.000 -0.062 0.000 1.146 181 F HN -0.281 nan 8.300 nan 0.000 0.522 182 L N 6.921 127.727 121.223 -0.696 0.000 2.296 182 L HA 0.445 4.783 4.340 -0.003 0.000 0.286 182 L C -0.572 175.767 176.870 -0.884 0.000 1.023 182 L CA -1.016 53.410 54.840 -0.691 0.000 0.812 182 L CB 1.022 42.633 42.059 -0.747 0.000 1.223 182 L HN 0.296 nan 8.230 nan 0.000 0.421 183 V N 4.623 124.192 119.914 -0.574 0.000 2.394 183 V HA 0.441 4.559 4.120 -0.003 0.000 0.282 183 V C -0.405 175.431 176.094 -0.430 0.000 1.031 183 V CA -0.591 61.469 62.300 -0.400 0.000 0.881 183 V CB 1.061 32.807 31.823 -0.128 0.000 0.982 183 V HN 0.488 nan 8.190 nan 0.000 0.451 184 Y N 1.678 121.940 120.300 -0.064 0.000 2.602 184 Y HA 0.607 5.155 4.550 -0.004 0.000 0.330 184 Y C 0.682 176.561 175.900 -0.035 0.000 1.114 184 Y CA -1.005 57.060 58.100 -0.059 0.000 1.182 184 Y CB 1.684 40.093 38.460 -0.084 0.000 1.305 184 Y HN 0.536 nan 8.280 nan 0.000 0.502 185 S N -0.770 115.017 115.700 0.145 0.000 2.578 185 S HA 0.579 5.047 4.470 -0.003 0.000 0.283 185 S C 0.694 175.320 174.600 0.044 0.000 1.195 185 S CA 0.090 58.329 58.200 0.066 0.000 1.050 185 S CB 0.867 64.084 63.200 0.028 0.000 1.012 185 S HN 0.924 nan 8.310 nan 0.000 0.511 186 G N 2.172 110.999 108.800 0.046 0.000 2.798 186 G HA2 0.133 4.091 3.960 -0.003 0.000 0.200 186 G HA3 0.133 4.091 3.960 -0.003 0.000 0.200 186 G C -0.097 174.812 174.900 0.015 0.000 1.092 186 G CA -0.137 44.996 45.100 0.055 0.000 0.800 186 G HN 0.677 nan 8.290 nan 0.000 0.566 187 D N 0.623 121.013 120.400 -0.017 0.000 2.343 187 D HA 0.205 4.843 4.640 -0.003 0.000 0.255 187 D C 0.721 176.956 176.300 -0.109 0.000 1.187 187 D CA -0.246 53.701 54.000 -0.088 0.000 0.875 187 D CB 0.931 41.682 40.800 -0.080 0.000 1.136 187 D HN -0.050 nan 8.370 nan 0.000 0.469 188 D N 2.885 123.191 120.400 -0.156 0.000 2.224 188 D HA -0.086 4.552 4.640 -0.003 0.000 0.205 188 D C 1.637 177.681 176.300 -0.426 0.000 0.965 188 D CA 0.575 54.413 54.000 -0.270 0.000 0.852 188 D CB 0.297 40.948 40.800 -0.249 0.000 0.947 188 D HN 0.540 nan 8.370 nan 0.000 0.494 189 A N 0.536 123.202 122.820 -0.257 0.000 1.898 189 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 189 A C 2.211 179.759 177.584 -0.059 0.000 1.181 189 A CA 2.191 54.156 52.037 -0.120 0.000 0.620 189 A CB -0.538 18.432 19.000 -0.049 0.000 0.819 189 A HN 0.320 nan 8.150 nan 0.000 0.442 190 T N -3.443 111.072 114.554 -0.065 0.000 3.069 190 T HA 0.520 4.868 4.350 -0.003 0.000 0.252 190 T C 1.668 176.354 174.700 -0.023 0.000 1.053 190 T CA 0.838 62.921 62.100 -0.029 0.000 0.964 190 T CB 0.185 69.040 68.868 -0.023 0.000 1.005 190 T HN 0.500 nan 8.240 nan 0.000 0.532 191 A N 1.821 124.614 122.820 -0.044 0.000 1.896 191 A HA -0.102 4.216 4.320 -0.003 0.000 0.220 191 A C 2.488 180.072 177.584 -0.000 0.000 1.206 191 A CA 1.982 54.006 52.037 -0.022 0.000 0.647 191 A CB -1.443 17.534 19.000 -0.038 0.000 0.828 191 A HN 0.437 nan 8.150 nan 0.000 0.455 192 V N 0.271 120.190 119.914 0.007 0.000 2.250 192 V HA -0.288 3.830 4.120 -0.003 0.000 0.250 192 V C 2.385 178.489 176.094 0.016 0.000 1.060 192 V CA 2.886 65.198 62.300 0.020 0.000 1.030 192 V CB -0.602 31.241 31.823 0.034 0.000 0.643 192 V HN 0.663 nan 8.190 nan 0.000 0.445 193 E N -0.391 119.817 120.200 0.013 0.000 2.274 193 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 193 E C 2.010 178.615 176.600 0.009 0.000 0.996 193 E CA 1.323 57.729 56.400 0.011 0.000 0.840 193 E CB -0.285 29.421 29.700 0.010 0.000 0.772 193 E HN 0.708 nan 8.360 nan 0.000 0.491 194 L N -0.140 121.088 121.223 0.008 0.000 2.156 194 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 194 L C 2.289 179.164 176.870 0.008 0.000 1.095 194 L CA 0.853 55.698 54.840 0.008 0.000 0.770 194 L CB -0.042 42.023 42.059 0.010 0.000 0.914 194 L HN 0.067 nan 8.230 nan 0.000 0.439 195 M N -0.899 118.709 119.600 0.012 0.000 2.236 195 M HA -0.144 4.334 4.480 -0.003 0.000 0.266 195 M C 2.074 178.379 176.300 0.009 0.000 1.070 195 M CA 1.429 56.737 55.300 0.013 0.000 1.137 195 M CB -0.145 32.467 32.600 0.020 0.000 1.378 195 M HN 0.254 nan 8.290 nan 0.000 0.426 196 L N 0.003 121.232 121.223 0.010 0.000 2.265 196 L HA -0.180 4.158 4.340 -0.003 0.000 0.215 196 L C 1.972 178.846 176.870 0.006 0.000 1.117 196 L CA 0.831 55.676 54.840 0.009 0.000 0.782 196 L CB -0.417 41.648 42.059 0.010 0.000 0.914 196 L HN 0.364 nan 8.230 nan 0.000 0.441 197 L N -1.115 120.110 121.223 0.005 0.000 2.509 197 L HA 0.122 4.460 4.340 -0.003 0.000 0.222 197 L C 1.337 178.207 176.870 0.000 0.000 1.123 197 L CA 0.746 55.588 54.840 0.003 0.000 0.856 197 L CB 0.031 42.092 42.059 0.003 0.000 0.985 197 L HN 0.428 nan 8.230 nan 0.000 0.456 198 G N -0.897 107.902 108.800 -0.002 0.000 2.276 198 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.177 198 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.177 198 G C 0.459 175.347 174.900 -0.020 0.000 1.017 198 G CA -0.453 44.643 45.100 -0.008 0.000 0.750 198 G HN 0.376 nan 8.290 nan 0.000 0.506 199 G N -0.321 108.470 108.800 -0.015 0.000 2.684 199 G HA2 0.470 4.428 3.960 -0.003 0.000 0.255 199 G HA3 0.470 4.428 3.960 -0.003 0.000 0.255 199 G C 0.584 175.472 174.900 -0.021 0.000 1.219 199 G CA 0.028 45.112 45.100 -0.027 0.000 0.901 199 G HN 0.124 nan 8.290 nan 0.000 0.548 200 K N -0.346 120.042 120.400 -0.020 0.000 2.483 200 K HA 0.315 4.633 4.320 -0.003 0.000 0.206 200 K C 0.575 177.286 176.600 0.185 0.000 1.086 200 K CA 0.460 56.770 56.287 0.038 0.000 1.052 200 K CB 1.254 33.728 32.500 -0.044 0.000 0.904 200 K HN 0.859 nan 8.250 nan 0.000 0.557 201 G N 1.115 110.048 108.800 0.221 0.000 2.316 201 G HA2 0.123 4.081 3.960 -0.003 0.000 0.296 201 G HA3 0.123 4.081 3.960 -0.003 0.000 0.296 201 G C -2.058 172.924 174.900 0.138 0.000 1.399 201 G CA -0.838 44.377 45.100 0.190 0.000 0.833 201 G HN 0.015 nan 8.290 nan 0.000 0.565 202 N N -0.516 118.197 118.700 0.022 0.000 2.461 202 N HA 0.524 5.263 4.740 -0.003 0.000 0.284 202 N C -0.696 174.767 175.510 -0.080 0.000 1.049 202 N CA -0.687 52.357 53.050 -0.009 0.000 0.889 202 N CB 1.358 39.838 38.487 -0.012 0.000 1.365 202 N HN 0.454 nan 8.380 nan 0.000 0.499 203 I N 2.170 122.680 120.570 -0.100 0.000 2.227 203 I HA 0.113 4.281 4.170 -0.003 0.000 0.297 203 I C 0.638 176.700 176.117 -0.091 0.000 1.173 203 I CA -0.156 61.052 61.300 -0.153 0.000 1.356 203 I CB -0.011 37.859 38.000 -0.217 0.000 1.485 203 I HN 0.458 nan 8.210 nan 0.000 0.604 204 S N 3.253 118.911 115.700 -0.069 0.000 2.580 204 S HA 0.261 4.729 4.470 -0.003 0.000 0.274 204 S C 1.026 175.633 174.600 0.011 0.000 1.329 204 S CA -0.531 57.658 58.200 -0.018 0.000 1.036 204 S CB 1.367 64.562 63.200 -0.008 0.000 0.919 204 S HN 0.346 nan 8.310 nan 0.000 0.515 205 V N 3.798 123.758 119.914 0.076 0.000 2.690 205 V HA -0.006 4.112 4.120 -0.003 0.000 0.240 205 V C 2.436 178.579 176.094 0.081 0.000 1.078 205 V CA 1.458 63.806 62.300 0.080 0.000 1.102 205 V CB -0.954 30.955 31.823 0.144 0.000 0.800 205 V HN 0.955 nan 8.190 nan 0.000 0.479 206 T N 1.287 115.924 114.554 0.139 0.000 2.737 206 T HA -0.213 4.135 4.350 -0.003 0.000 0.269 206 T C 1.970 176.762 174.700 0.154 0.000 1.040 206 T CA 1.621 63.827 62.100 0.176 0.000 1.142 206 T CB -0.467 68.603 68.868 0.337 0.000 0.861 206 T HN 0.518 nan 8.240 nan 0.000 0.456 207 A N 2.078 124.975 122.820 0.129 0.000 2.139 207 A HA -0.205 4.113 4.320 -0.003 0.000 0.221 207 A C 2.232 179.962 177.584 0.244 0.000 1.159 207 A CA 1.295 53.409 52.037 0.129 0.000 0.662 207 A CB -0.609 18.418 19.000 0.045 0.000 0.796 207 A HN 0.454 nan 8.150 nan 0.000 0.463 208 N N -0.010 118.823 118.700 0.222 0.000 2.120 208 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 208 N C 1.763 177.462 175.510 0.315 0.000 1.024 208 N CA 2.189 55.429 53.050 0.316 0.000 0.852 208 N CB -0.159 38.423 38.487 0.159 0.000 1.003 208 N HN 0.555 nan 8.380 nan 0.000 0.424 209 V N -2.728 117.308 119.914 0.204 0.000 3.307 209 V HA 0.450 4.568 4.120 -0.003 0.000 0.253 209 V C 0.935 177.152 176.094 0.205 0.000 1.149 209 V CA 0.656 63.053 62.300 0.161 0.000 1.112 209 V CB 0.094 31.964 31.823 0.078 0.000 0.777 209 V HN 0.151 nan 8.190 nan 0.000 0.464 210 A N 1.385 124.315 122.820 0.184 0.000 3.317 210 A HA 0.621 4.939 4.320 -0.003 0.000 0.307 210 A C -1.123 176.517 177.584 0.093 0.000 1.003 210 A CA -0.759 51.360 52.037 0.137 0.000 0.882 210 A CB 0.275 19.330 19.000 0.092 0.000 1.136 210 A HN 0.315 nan 8.150 nan 0.000 0.488 211 P HA -0.241 nan 4.420 nan 0.000 0.215 211 P C 1.487 178.765 177.300 -0.037 0.000 1.157 211 P CA 1.000 64.102 63.100 0.003 0.000 0.868 211 P CB 0.180 31.827 31.700 -0.088 0.000 0.788 212 R N 0.255 120.709 120.500 -0.075 0.000 2.096 212 R HA -0.079 4.259 4.340 -0.003 0.000 0.235 212 R C 2.329 178.623 176.300 -0.011 0.000 1.127 212 R CA 1.640 57.710 56.100 -0.051 0.000 0.968 212 R CB -0.751 29.518 30.300 -0.051 0.000 0.861 212 R HN 0.083 nan 8.270 nan 0.000 0.440 213 A N 0.441 123.268 122.820 0.011 0.000 1.968 213 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 213 A C 2.051 179.656 177.584 0.035 0.000 1.169 213 A CA 0.955 53.006 52.037 0.024 0.000 0.638 213 A CB -0.194 18.825 19.000 0.031 0.000 0.812 213 A HN 0.246 nan 8.150 nan 0.000 0.446 214 M N 0.106 119.731 119.600 0.041 0.000 2.254 214 M HA -0.043 4.435 4.480 -0.003 0.000 0.265 214 M C 2.246 178.558 176.300 0.020 0.000 1.066 214 M CA 1.440 56.768 55.300 0.046 0.000 1.123 214 M CB -1.462 31.169 32.600 0.052 0.000 1.388 214 M HN 0.422 nan 8.290 nan 0.000 0.425 215 S N 0.901 116.602 115.700 0.003 0.000 2.348 215 S HA -0.151 4.317 4.470 -0.003 0.000 0.221 215 S C 1.531 176.131 174.600 0.000 0.000 1.033 215 S CA 1.338 59.533 58.200 -0.008 0.000 1.010 215 S CB -0.400 62.788 63.200 -0.021 0.000 0.891 215 S HN 0.404 nan 8.310 nan 0.000 0.442 216 D N 1.531 121.933 120.400 0.003 0.000 2.106 216 D HA -0.127 4.511 4.640 -0.003 0.000 0.191 216 D C 1.956 178.265 176.300 0.014 0.000 0.997 216 D CA 0.889 54.893 54.000 0.007 0.000 0.834 216 D CB -0.635 40.170 40.800 0.009 0.000 0.956 216 D HN 0.254 nan 8.370 nan 0.000 0.448 217 L N 0.367 121.605 121.223 0.024 0.000 2.081 217 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 217 L C 2.260 179.146 176.870 0.026 0.000 1.080 217 L CA 1.455 56.315 54.840 0.032 0.000 0.754 217 L CB -0.111 41.979 42.059 0.053 0.000 0.893 217 L HN 0.095 nan 8.230 nan 0.000 0.433 218 C N -0.479 118.833 119.300 0.020 0.000 2.450 218 C HA 0.010 4.468 4.460 -0.003 0.000 0.279 218 C C 3.016 178.014 174.990 0.014 0.000 1.335 218 C CA 0.448 59.476 59.018 0.016 0.000 1.749 218 C CB -1.178 26.567 27.740 0.010 0.000 1.963 218 C HN 0.738 nan 8.230 nan 0.000 0.501 219 A N 0.923 123.749 122.820 0.010 0.000 1.841 219 A HA 0.086 4.404 4.320 -0.003 0.000 0.214 219 A C 2.416 180.006 177.584 0.010 0.000 1.195 219 A CA 2.001 54.043 52.037 0.008 0.000 0.611 219 A CB -1.153 17.849 19.000 0.005 0.000 0.835 219 A HN 0.528 nan 8.150 nan 0.000 0.443 220 A N -0.131 122.696 122.820 0.012 0.000 1.917 220 A HA 0.042 4.360 4.320 -0.003 0.000 0.219 220 A C 2.505 180.097 177.584 0.013 0.000 1.182 220 A CA 2.596 54.640 52.037 0.012 0.000 0.633 220 A CB -1.089 17.920 19.000 0.015 0.000 0.819 220 A HN 1.095 nan 8.150 nan 0.000 0.448 221 A N -0.588 122.242 122.820 0.016 0.000 1.841 221 A HA -0.064 4.254 4.320 -0.003 0.000 0.214 221 A C 2.183 179.775 177.584 0.013 0.000 1.195 221 A CA 1.705 53.752 52.037 0.016 0.000 0.611 221 A CB -0.561 18.451 19.000 0.019 0.000 0.835 221 A HN 0.506 nan 8.150 nan 0.000 0.443 222 M N -0.792 118.817 119.600 0.014 0.000 2.629 222 M HA -0.068 4.410 4.480 -0.003 0.000 0.257 222 M C 1.879 178.184 176.300 0.009 0.000 1.071 222 M CA 0.798 56.105 55.300 0.012 0.000 1.077 222 M CB -0.187 32.422 32.600 0.015 0.000 1.423 222 M HN 0.329 nan 8.290 nan 0.000 0.508 223 R N -0.441 120.064 120.500 0.009 0.000 2.237 223 R HA 0.146 4.484 4.340 -0.003 0.000 0.195 223 R C 1.333 177.637 176.300 0.007 0.000 0.956 223 R CA 0.838 56.942 56.100 0.007 0.000 1.029 223 R CB 0.407 30.711 30.300 0.007 0.000 0.972 223 R HN 0.515 nan 8.270 nan 0.000 0.493 224 G N 1.671 110.476 108.800 0.008 0.000 2.163 224 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.213 224 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.213 224 G C -0.289 174.616 174.900 0.008 0.000 0.991 224 G CA 0.038 45.143 45.100 0.008 0.000 0.653 224 G HN 0.297 nan 8.290 nan 0.000 0.518 225 D N 1.169 121.574 120.400 0.009 0.000 2.619 225 D HA 0.630 5.268 4.640 -0.003 0.000 0.224 225 D C 1.674 177.981 176.300 0.011 0.000 1.133 225 D CA 0.599 54.605 54.000 0.009 0.000 1.017 225 D CB 0.175 40.980 40.800 0.009 0.000 1.077 225 D HN 0.432 nan 8.370 nan 0.000 0.503 226 A N 2.815 125.641 122.820 0.011 0.000 1.933 226 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 226 A C 2.249 179.842 177.584 0.014 0.000 1.175 226 A CA 1.601 53.646 52.037 0.013 0.000 0.628 226 A CB -0.514 18.493 19.000 0.012 0.000 0.814 226 A HN 0.530 nan 8.150 nan 0.000 0.444 227 A N 0.071 122.897 122.820 0.012 0.000 1.881 227 A HA -0.040 4.278 4.320 -0.003 0.000 0.219 227 A C 2.544 180.136 177.584 0.013 0.000 1.215 227 A CA 2.912 54.956 52.037 0.011 0.000 0.648 227 A CB -1.219 17.787 19.000 0.009 0.000 0.832 227 A HN 1.190 nan 8.150 nan 0.000 0.455 228 A N -0.821 122.006 122.820 0.013 0.000 1.897 228 A HA 0.276 4.594 4.320 -0.003 0.000 0.215 228 A C 2.538 180.133 177.584 0.018 0.000 1.181 228 A CA 1.936 53.981 52.037 0.014 0.000 0.620 228 A CB -1.113 17.894 19.000 0.012 0.000 0.821 228 A HN 1.230 nan 8.150 nan 0.000 0.443 229 A N 0.330 123.161 122.820 0.020 0.000 1.903 229 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 229 A C 2.237 179.840 177.584 0.033 0.000 1.191 229 A CA 1.969 54.022 52.037 0.026 0.000 0.638 229 A CB -0.520 18.494 19.000 0.024 0.000 0.823 229 A HN 0.567 nan 8.150 nan 0.000 0.451 230 R N -0.727 119.790 120.500 0.029 0.000 2.148 230 R HA 0.074 4.412 4.340 -0.003 0.000 0.223 230 R C 2.431 178.749 176.300 0.028 0.000 1.088 230 R CA 0.929 57.048 56.100 0.031 0.000 0.985 230 R CB -0.428 29.887 30.300 0.025 0.000 0.880 230 R HN 0.527 nan 8.270 nan 0.000 0.451 231 A N 1.355 124.189 122.820 0.022 0.000 1.908 231 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 231 A C 2.112 179.707 177.584 0.017 0.000 1.181 231 A CA 1.297 53.344 52.037 0.017 0.000 0.627 231 A CB -0.439 18.569 19.000 0.013 0.000 0.818 231 A HN 0.179 nan 8.150 nan 0.000 0.445 232 I N -0.670 119.914 120.570 0.023 0.000 2.286 232 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 232 I C 2.341 178.476 176.117 0.030 0.000 1.104 232 I CA 1.509 62.824 61.300 0.024 0.000 1.397 232 I CB -0.481 37.538 38.000 0.031 0.000 1.072 232 I HN 0.360 nan 8.210 nan 0.000 0.417 233 N N 1.126 119.859 118.700 0.056 0.000 2.205 233 N HA -0.223 4.516 4.740 -0.003 0.000 0.186 233 N C 1.474 177.013 175.510 0.049 0.000 1.015 233 N CA 1.450 54.558 53.050 0.096 0.000 0.862 233 N CB -0.073 38.482 38.487 0.114 0.000 0.986 233 N HN 0.209 nan 8.380 nan 0.000 0.429 234 D N -0.410 120.006 120.400 0.027 0.000 2.123 234 D HA -0.057 4.581 4.640 -0.003 0.000 0.200 234 D C 1.504 177.792 176.300 -0.019 0.000 0.976 234 D CA 0.619 54.625 54.000 0.010 0.000 0.831 234 D CB -0.145 40.662 40.800 0.013 0.000 0.974 234 D HN 0.240 nan 8.370 nan 0.000 0.469 235 R N 0.241 120.728 120.500 -0.021 0.000 2.339 235 R HA 0.073 4.411 4.340 -0.003 0.000 0.199 235 R C 1.437 177.692 176.300 -0.075 0.000 1.018 235 R CA 0.189 56.269 56.100 -0.034 0.000 1.036 235 R CB 0.067 30.357 30.300 -0.018 0.000 0.899 235 R HN 0.215 nan 8.270 nan 0.000 0.473 236 L N -1.327 119.814 121.223 -0.137 0.000 2.749 236 L HA 0.061 4.399 4.340 -0.003 0.000 0.242 236 L C 1.776 178.341 176.870 -0.508 0.000 1.103 236 L CA -0.226 54.423 54.840 -0.318 0.000 0.906 236 L CB -0.006 41.822 42.059 -0.384 0.000 1.228 236 L HN 0.139 nan 8.230 nan 0.000 0.517 237 M N 1.594 121.033 119.600 -0.269 0.000 2.103 237 M HA -0.165 4.313 4.480 -0.003 0.000 0.255 237 M C -0.802 175.459 176.300 -0.064 0.000 1.074 237 M CA 2.420 57.658 55.300 -0.103 0.000 1.090 237 M CB -1.271 31.334 32.600 0.008 0.000 1.325 237 M HN -0.081 nan 8.290 nan 0.000 0.403 238 P HA -0.146 nan 4.420 nan 0.000 0.216 238 P C 1.685 178.978 177.300 -0.012 0.000 1.150 238 P CA 1.091 64.178 63.100 -0.021 0.000 0.843 238 P CB -0.113 31.572 31.700 -0.025 0.000 0.787 239 L N -1.326 119.854 121.223 -0.071 0.000 2.023 239 L HA -0.150 4.188 4.340 -0.003 0.000 0.205 239 L C 2.365 179.298 176.870 0.104 0.000 1.073 239 L CA 1.903 56.730 54.840 -0.023 0.000 0.745 239 L CB -1.500 40.514 42.059 -0.075 0.000 0.900 239 L HN 0.051 nan 8.230 nan 0.000 0.435 240 H N 0.124 119.262 119.070 0.114 0.000 2.437 240 H HA -0.200 4.355 4.556 -0.003 0.000 0.296 240 H C 2.086 177.569 175.328 0.258 0.000 1.121 240 H CA 1.618 57.776 56.048 0.184 0.000 1.255 240 H CB -0.258 29.579 29.762 0.126 0.000 1.366 240 H HN 0.414 nan 8.280 nan 0.000 0.512 241 K N -0.343 120.224 120.400 0.279 0.000 2.202 241 K HA 0.230 4.548 4.320 -0.003 0.000 0.201 241 K C 2.436 179.154 176.600 0.197 0.000 1.051 241 K CA 0.607 57.031 56.287 0.228 0.000 0.977 241 K CB 0.292 32.870 32.500 0.130 0.000 0.792 241 K HN 0.135 nan 8.250 nan 0.000 0.469 242 A N 1.698 124.592 122.820 0.122 0.000 1.933 242 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 242 A C 1.916 179.504 177.584 0.006 0.000 1.175 242 A CA 1.129 53.196 52.037 0.051 0.000 0.628 242 A CB -0.651 18.364 19.000 0.025 0.000 0.814 242 A HN 0.168 nan 8.150 nan 0.000 0.444 243 L N -1.724 119.491 121.223 -0.014 0.000 2.675 243 L HA 0.043 4.381 4.340 -0.003 0.000 0.238 243 L C 0.424 176.909 176.870 -0.641 0.000 1.155 243 L CA 0.385 55.060 54.840 -0.275 0.000 0.881 243 L CB -0.255 41.616 42.059 -0.313 0.000 1.008 243 L HN 0.408 nan 8.230 nan 0.000 0.443 244 F N -2.368 117.593 119.950 0.019 0.000 2.859 244 F HA 0.174 4.699 4.527 -0.004 0.000 0.324 244 F C 1.383 177.184 175.800 0.000 0.000 1.158 244 F CA -0.387 57.621 58.000 0.013 0.000 1.147 244 F CB 0.123 39.138 39.000 0.025 0.000 1.137 244 F HN -0.163 nan 8.300 nan 0.000 0.516 245 I N 0.827 121.448 120.570 0.085 0.000 2.800 245 I HA -0.109 4.059 4.170 -0.003 0.000 0.266 245 I C 0.548 176.680 176.117 0.024 0.000 1.249 245 I CA 1.690 63.016 61.300 0.042 0.000 1.458 245 I CB -0.107 37.883 38.000 -0.017 0.000 1.093 245 I HN 0.168 nan 8.210 nan 0.000 0.466 246 E N -1.381 118.826 120.200 0.012 0.000 2.375 246 E HA 0.289 4.637 4.350 -0.003 0.000 0.280 246 E C -0.462 176.150 176.600 0.020 0.000 0.972 246 E CA -0.629 55.772 56.400 0.001 0.000 0.782 246 E CB 1.542 31.210 29.700 -0.052 0.000 1.229 246 E HN -0.086 nan 8.360 nan 0.000 0.439 247 S N 2.069 117.796 115.700 0.044 0.000 2.817 247 S HA -0.155 4.313 4.470 -0.003 0.000 0.333 247 S C 0.141 174.764 174.600 0.039 0.000 1.227 247 S CA 0.460 58.705 58.200 0.074 0.000 1.027 247 S CB -0.113 63.119 63.200 0.052 0.000 0.732 247 S HN 0.490 nan 8.310 nan 0.000 0.499 248 N N 3.329 122.084 118.700 0.092 0.000 2.492 248 N HA 0.167 4.905 4.740 -0.003 0.000 0.260 248 N C -1.497 174.034 175.510 0.034 0.000 1.215 248 N CA -1.545 51.502 53.050 -0.004 0.000 0.923 248 N CB 0.623 39.166 38.487 0.094 0.000 1.092 248 N HN 0.257 nan 8.380 nan 0.000 0.448 249 P HA 0.182 nan 4.420 nan 0.000 0.259 249 P C 0.870 178.132 177.300 -0.063 0.000 1.530 249 P CA 0.072 63.146 63.100 -0.044 0.000 1.022 249 P CB 0.056 31.753 31.700 -0.004 0.000 1.514 250 I N 1.118 121.652 120.570 -0.061 0.000 2.151 250 I HA -0.186 3.982 4.170 -0.003 0.000 0.243 250 I C -0.580 175.416 176.117 -0.201 0.000 1.080 250 I CA 1.891 63.129 61.300 -0.104 0.000 1.339 250 I CB -1.647 36.304 38.000 -0.081 0.000 1.039 250 I HN 0.098 nan 8.210 nan 0.000 0.409 251 P HA -0.124 nan 4.420 nan 0.000 0.213 251 P C 1.990 179.224 177.300 -0.110 0.000 1.170 251 P CA 1.000 63.984 63.100 -0.193 0.000 0.889 251 P CB 0.016 31.589 31.700 -0.211 0.000 0.782 252 V N 0.059 119.888 119.914 -0.141 0.000 2.568 252 V HA -0.247 3.871 4.120 -0.003 0.000 0.253 252 V C 2.181 178.253 176.094 -0.036 0.000 1.072 252 V CA 1.875 64.127 62.300 -0.080 0.000 1.084 252 V CB -0.880 30.879 31.823 -0.107 0.000 0.676 252 V HN 0.040 nan 8.190 nan 0.000 0.469 253 K N -1.174 119.193 120.400 -0.055 0.000 2.001 253 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 253 K C 1.798 178.386 176.600 -0.020 0.000 1.048 253 K CA 2.084 58.364 56.287 -0.012 0.000 0.932 253 K CB -0.599 31.910 32.500 0.015 0.000 0.715 253 K HN 0.715 nan 8.250 nan 0.000 0.437 254 W N 1.605 122.643 121.300 -0.436 0.000 2.317 254 W HA -0.301 4.357 4.660 -0.003 0.000 0.318 254 W C 2.177 178.614 176.519 -0.138 0.000 1.227 254 W CA 2.938 60.013 57.345 -0.449 0.000 1.269 254 W CB -0.457 28.602 29.460 -0.668 0.000 1.155 254 W HN 0.166 nan 8.180 nan 0.000 0.484 255 A N 0.013 122.893 122.820 0.101 0.000 1.883 255 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 255 A C 1.999 179.480 177.584 -0.171 0.000 1.186 255 A CA 1.870 53.884 52.037 -0.039 0.000 0.624 255 A CB -1.187 17.857 19.000 0.074 0.000 0.822 255 A HN 0.337 nan 8.150 nan 0.000 0.444 256 L N -0.497 120.674 121.223 -0.086 0.000 2.079 256 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 256 L C 2.436 179.239 176.870 -0.112 0.000 1.081 256 L CA 2.353 57.137 54.840 -0.092 0.000 0.752 256 L CB -1.525 40.517 42.059 -0.029 0.000 0.896 256 L HN 0.706 nan 8.230 nan 0.000 0.433 257 H N -0.604 118.363 119.070 -0.172 0.000 2.462 257 H HA -0.144 4.410 4.556 -0.003 0.000 0.292 257 H C 1.886 177.039 175.328 -0.292 0.000 1.049 257 H CA 1.150 57.103 56.048 -0.158 0.000 1.334 257 H CB 0.618 30.388 29.762 0.014 0.000 1.404 257 H HN 0.250 nan 8.280 nan 0.000 0.544 258 E N 0.528 120.389 120.200 -0.565 0.000 2.208 258 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 258 E C 2.025 178.373 176.600 -0.420 0.000 0.988 258 E CA 0.704 56.722 56.400 -0.636 0.000 0.828 258 E CB 0.003 29.215 29.700 -0.813 0.000 0.763 258 E HN 0.515 nan 8.360 nan 0.000 0.478 259 M N -1.614 117.782 119.600 -0.340 0.000 2.556 259 M HA 0.198 4.676 4.480 -0.003 0.000 0.245 259 M C 1.087 177.221 176.300 -0.277 0.000 1.128 259 M CA 0.769 55.903 55.300 -0.276 0.000 1.069 259 M CB 0.608 33.049 32.600 -0.266 0.000 1.469 259 M HN 0.240 nan 8.290 nan 0.000 0.494 260 G N 0.767 109.382 108.800 -0.309 0.000 2.132 260 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.234 260 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.234 260 G C 0.474 175.253 174.900 -0.202 0.000 0.989 260 G CA -0.028 44.915 45.100 -0.262 0.000 0.676 260 G HN 0.444 nan 8.290 nan 0.000 0.522 261 L N -0.365 120.735 121.223 -0.206 0.000 2.253 261 L HA 0.471 4.809 4.340 -0.003 0.000 0.205 261 L C 1.476 178.290 176.870 -0.093 0.000 1.078 261 L CA 1.184 55.916 54.840 -0.180 0.000 0.805 261 L CB 0.075 41.976 42.059 -0.264 0.000 0.963 261 L HN 0.575 nan 8.230 nan 0.000 0.459 262 I N -3.872 116.677 120.570 -0.035 0.000 2.647 262 I HA 0.547 4.715 4.170 -0.003 0.000 0.295 262 I C -2.811 173.401 176.117 0.159 0.000 1.078 262 I CA -2.346 58.968 61.300 0.025 0.000 1.048 262 I CB 2.234 40.242 38.000 0.014 0.000 1.239 262 I HN -0.283 nan 8.210 nan 0.000 0.421 263 P HA 0.179 nan 4.420 nan 0.000 0.274 263 P C -0.929 176.223 177.300 -0.248 0.000 1.246 263 P CA -0.136 62.972 63.100 0.014 0.000 0.795 263 P CB 0.566 32.236 31.700 -0.050 0.000 1.006 264 E N 0.006 119.785 120.200 -0.702 0.000 2.417 264 E HA 0.450 4.798 4.350 -0.003 0.000 0.261 264 E C 0.409 176.557 176.600 -0.753 0.000 1.000 264 E CA 0.259 55.954 56.400 -1.175 0.000 0.919 264 E CB -0.096 28.884 29.700 -1.200 0.000 0.955 264 E HN 0.689 nan 8.360 nan 0.000 0.455 265 G N 2.809 111.197 108.800 -0.687 0.000 2.093 265 G HA2 0.377 4.335 3.960 -0.003 0.000 0.298 265 G HA3 0.377 4.335 3.960 -0.003 0.000 0.298 265 G C -1.451 173.580 174.900 0.219 0.000 1.713 265 G CA -0.751 44.245 45.100 -0.173 0.000 0.907 265 G HN 0.457 nan 8.290 nan 0.000 0.702 266 I N 1.027 121.729 120.570 0.220 0.000 2.775 266 I HA 0.591 4.759 4.170 -0.003 0.000 0.295 266 I C -0.530 175.638 176.117 0.085 0.000 1.287 266 I CA -1.122 60.391 61.300 0.356 0.000 1.029 266 I CB 1.876 40.153 38.000 0.462 0.000 1.282 266 I HN 0.551 nan 8.210 nan 0.000 0.426 267 R N 6.199 126.676 120.500 -0.038 0.000 2.404 267 R HA 0.554 4.892 4.340 -0.003 0.000 0.291 267 R C -0.826 175.443 176.300 -0.052 0.000 1.025 267 R CA -0.765 55.239 56.100 -0.159 0.000 0.991 267 R CB 1.134 31.231 30.300 -0.338 0.000 1.053 267 R HN 0.531 nan 8.270 nan 0.000 0.479 268 L N 4.401 125.588 121.223 -0.059 0.000 2.506 268 L HA 0.017 4.355 4.340 -0.003 0.000 0.281 268 L C -0.743 176.107 176.870 -0.033 0.000 1.228 268 L CA -0.947 53.875 54.840 -0.030 0.000 0.850 268 L CB 0.469 42.507 42.059 -0.036 0.000 1.110 268 L HN 0.536 nan 8.230 nan 0.000 0.496 269 P HA -0.074 nan 4.420 nan 0.000 0.221 269 P C 0.423 177.731 177.300 0.013 0.000 1.150 269 P CA 0.341 63.436 63.100 -0.008 0.000 0.800 269 P CB 0.279 31.968 31.700 -0.017 0.000 0.787 270 L N 1.404 122.644 121.223 0.028 0.000 2.529 270 L HA 0.054 4.392 4.340 -0.003 0.000 0.287 270 L C 1.226 178.145 176.870 0.083 0.000 1.241 270 L CA 1.124 55.998 54.840 0.057 0.000 0.857 270 L CB -0.183 41.926 42.059 0.084 0.000 1.113 270 L HN 0.172 nan 8.230 nan 0.000 0.504 271 T N -0.708 113.908 114.554 0.102 0.000 2.858 271 T HA 0.360 4.708 4.350 -0.003 0.000 0.285 271 T C -0.491 174.360 174.700 0.252 0.000 1.052 271 T CA -0.882 61.308 62.100 0.151 0.000 1.009 271 T CB 0.963 69.891 68.868 0.100 0.000 1.241 271 T HN 0.517 nan 8.240 nan 0.000 0.542 272 W N 1.315 122.642 121.300 0.045 0.000 2.313 272 W HA 0.438 5.096 4.660 -0.004 0.000 0.328 272 W C -0.104 176.464 176.519 0.082 0.000 1.197 272 W CA -1.037 56.357 57.345 0.082 0.000 1.235 272 W CB 1.041 30.560 29.460 0.098 0.000 1.158 272 W HN 0.655 nan 8.180 nan 0.000 0.578 273 L N 5.151 126.140 121.223 -0.390 0.000 2.737 273 L HA -0.138 4.200 4.340 -0.003 0.000 0.279 273 L C 0.759 177.619 176.870 -0.016 0.000 1.200 273 L CA 1.060 55.707 54.840 -0.322 0.000 0.952 273 L CB 0.056 41.673 42.059 -0.737 0.000 1.240 273 L HN 0.331 nan 8.230 nan 0.000 0.486 274 S N 6.381 122.067 115.700 -0.024 0.000 2.563 274 S HA 0.116 4.584 4.470 -0.003 0.000 0.294 274 S C -1.264 173.268 174.600 -0.113 0.000 1.279 274 S CA -0.616 57.571 58.200 -0.021 0.000 1.069 274 S CB 0.644 63.813 63.200 -0.051 0.000 0.828 274 S HN 0.670 nan 8.310 nan 0.000 0.497 275 P HA -0.217 nan 4.420 nan 0.000 0.218 275 P C 1.391 178.471 177.300 -0.366 0.000 1.154 275 P CA 1.524 64.171 63.100 -0.756 0.000 0.872 275 P CB -0.149 31.339 31.700 -0.353 0.000 0.790 276 H N -1.002 117.927 119.070 -0.234 0.000 2.278 276 H HA -0.225 4.330 4.556 -0.003 0.000 0.287 276 H C 0.543 175.800 175.328 -0.119 0.000 1.107 276 H CA 1.822 57.789 56.048 -0.136 0.000 1.192 276 H CB -0.427 29.277 29.762 -0.098 0.000 1.346 276 H HN 0.156 nan 8.280 nan 0.000 0.478 277 C N 0.208 119.517 119.300 0.015 0.000 2.396 277 C HA 0.159 4.617 4.460 -0.003 0.000 0.334 277 C C 1.761 176.667 174.990 -0.140 0.000 1.313 277 C CA -0.513 58.465 59.018 -0.067 0.000 1.719 277 C CB -1.811 25.876 27.740 -0.089 0.000 1.893 277 C HN 0.555 nan 8.230 nan 0.000 0.589 278 H N 1.107 119.967 119.070 -0.349 0.000 2.306 278 H HA -0.105 4.449 4.556 -0.003 0.000 0.307 278 H C 2.067 177.250 175.328 -0.242 0.000 1.061 278 H CA 1.674 57.442 56.048 -0.466 0.000 1.359 278 H CB 0.089 29.713 29.762 -0.230 0.000 1.407 278 H HN 0.497 nan 8.280 nan 0.000 0.517 279 D N 1.155 121.574 120.400 0.031 0.000 2.106 279 D HA -0.127 4.511 4.640 -0.003 0.000 0.191 279 D C -0.740 175.553 176.300 -0.013 0.000 0.997 279 D CA 1.346 55.358 54.000 0.020 0.000 0.834 279 D CB -1.046 39.755 40.800 0.003 0.000 0.956 279 D HN 0.159 nan 8.370 nan 0.000 0.448 280 P HA -0.117 nan 4.420 nan 0.000 0.216 280 P C 1.562 178.838 177.300 -0.040 0.000 1.150 280 P CA 0.944 64.017 63.100 -0.045 0.000 0.843 280 P CB -0.080 31.583 31.700 -0.061 0.000 0.787 281 L N -0.654 120.518 121.223 -0.086 0.000 2.102 281 L HA 0.082 4.420 4.340 -0.003 0.000 0.202 281 L C 2.449 179.356 176.870 0.061 0.000 1.076 281 L CA 1.572 56.377 54.840 -0.058 0.000 0.761 281 L CB -1.152 40.784 42.059 -0.204 0.000 0.921 281 L HN -0.268 nan 8.230 nan 0.000 0.444 282 R N -0.961 119.603 120.500 0.107 0.000 2.105 282 R HA -0.196 4.142 4.340 -0.003 0.000 0.239 282 R C 2.147 178.510 176.300 0.106 0.000 1.135 282 R CA 1.563 57.792 56.100 0.216 0.000 0.967 282 R CB -0.095 30.363 30.300 0.263 0.000 0.861 282 R HN 0.429 nan 8.270 nan 0.000 0.442 283 Q N 0.030 119.867 119.800 0.062 0.000 2.124 283 Q HA -0.091 4.247 4.340 -0.003 0.000 0.202 283 Q C 2.048 178.065 176.000 0.030 0.000 0.977 283 Q CA 1.723 57.548 55.803 0.038 0.000 0.850 283 Q CB -0.387 28.363 28.738 0.021 0.000 0.901 283 Q HN 0.466 nan 8.270 nan 0.000 0.429 284 A N 0.711 123.548 122.820 0.029 0.000 1.877 284 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 284 A C 2.167 179.764 177.584 0.022 0.000 1.186 284 A CA 1.702 53.752 52.037 0.020 0.000 0.620 284 A CB -0.572 18.440 19.000 0.019 0.000 0.822 284 A HN 0.367 nan 8.150 nan 0.000 0.443 285 M N -1.011 118.615 119.600 0.042 0.000 2.267 285 M HA -0.178 4.300 4.480 -0.003 0.000 0.263 285 M C 2.262 178.572 176.300 0.018 0.000 1.063 285 M CA 1.434 56.754 55.300 0.033 0.000 1.090 285 M CB -0.339 32.290 32.600 0.048 0.000 1.392 285 M HN 0.372 nan 8.290 nan 0.000 0.422 286 R N -0.014 120.499 120.500 0.021 0.000 2.057 286 R HA -0.042 4.296 4.340 -0.003 0.000 0.224 286 R C 2.165 178.469 176.300 0.007 0.000 1.136 286 R CA 1.050 57.157 56.100 0.012 0.000 0.968 286 R CB -0.403 29.907 30.300 0.017 0.000 0.863 286 R HN 0.455 nan 8.270 nan 0.000 0.433 287 Q N 0.017 119.821 119.800 0.007 0.000 2.197 287 Q HA -0.133 4.205 4.340 -0.003 0.000 0.207 287 Q C 1.400 177.398 176.000 -0.004 0.000 0.984 287 Q CA 1.885 57.688 55.803 0.001 0.000 0.869 287 Q CB -0.018 28.719 28.738 -0.002 0.000 0.906 287 Q HN 0.307 nan 8.270 nan 0.000 0.426 288 T N -1.435 113.117 114.554 -0.005 0.000 3.100 288 T HA 0.149 4.497 4.350 -0.003 0.000 0.253 288 T C 1.043 175.741 174.700 -0.002 0.000 1.118 288 T CA 0.627 62.721 62.100 -0.009 0.000 1.058 288 T CB 0.371 69.230 68.868 -0.014 0.000 0.953 288 T HN 0.572 nan 8.240 nan 0.000 0.515 289 G N 1.278 110.078 108.800 0.000 0.000 2.143 289 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 289 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 289 G C 1.045 175.947 174.900 0.003 0.000 0.991 289 G CA 0.513 45.614 45.100 0.002 0.000 0.689 289 G HN 0.779 nan 8.290 nan 0.000 0.522 290 V N -2.094 117.822 119.914 0.002 0.000 3.471 290 V HA 0.719 4.837 4.120 -0.003 0.000 0.258 290 V C 0.722 176.802 176.094 -0.024 0.000 1.192 290 V CA 1.069 63.368 62.300 -0.002 0.000 1.116 290 V CB 0.145 31.972 31.823 0.006 0.000 0.792 290 V HN 0.483 nan 8.190 nan 0.000 0.459 291 L N 0.781 121.993 121.223 -0.018 0.000 2.526 291 L HA 0.826 5.164 4.340 -0.003 0.000 0.263 291 L C -0.366 176.495 176.870 -0.014 0.000 0.943 291 L CA -0.052 54.771 54.840 -0.027 0.000 0.859 291 L CB 1.873 43.913 42.059 -0.033 0.000 1.313 291 L HN 0.222 nan 8.230 nan 0.000 0.406 292 A N 0.000 122.809 122.820 -0.018 0.000 2.254 292 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 292 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 292 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486